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Outline for “Getting Started” manual section on running CHEMKIN

1. 3 A A TT Velocity Profiles X AXIS Axis Label Text Distance From Substrate e 4 p e Font i Size Distance From Substrate cm helvetica 1 168 Axis Options Linear y 23 Data Arrays in the Solution Minimum 0 000000 Default 23 Data Arrays after applying selections items to change plot properties Maximum 10 0000 Default Tick Options Jin y Defaults Text Velocity Profiles Major ato Lenath 0 0500000 Font helvetica Size 16 Minor ar Lenath 0 0250000 Axis Options Linear y Minimum Default Maximum Default Tick Options Jin Defaults Major q Lengih o 0500000 Minor q Lengih o 0250000 OK Cancel pore o TTTT Figure8 Example plot generated in the G raphical Post Processor where the plot attributes have been modified from the default settings by double clicking on the plot features e g axis legend and title gt eT Introduction to the CHEMKIN Collection 4 Introduction to the CHEMKIN Collection 4 1 ABOUT REACTION DESIGN CHEMKIN Release 3 6 is part of Reaction Design s continuing commitment to expanding the capabilities of the original system developed at Sandia National Laboratories In 1997 Sandia National Laboratories selected Reaction Design as the exclusive worldwide licensee for its CHEMKIN Collection Today under this agreement Reaction Design provides support and new developments for hundreds
2. depending on the Application Within these sample problem directories you can look at the sample input and output files with a standard text editor 8 1 2 Clean All Samples You can undo the buildsamples command by running cleansamples in the same manner as described in Section 811 This command removes all of the output and intermediate files from the sample sub directories General Note It is often desirableto run cleansamples to reduce the use of disk space 8 1 3 Using the Make files As mentioned above each of the sample sub directories contains a make file that will compile and link programs if necessary run pre processors run the Application and run a command line post processor if required The make files obtain information about the build dependencies and machine specific commands from files located in the include directory in the root of the CHEMKIN installation c chemkin36 include for PCs or chemkin36 include for UNIX The include file is named chemkin_make_pc inc onthePC and chemkin_make_unix inc on UNIX General Note The makefiles are designed to be used in the directory level where they are located since they determine the location of the Include File relative to this directory If you want to copy a makefile to another directory for your own use you may need to modify the makefile before it will work properly in its new location As an example we will demonstrate here how to
3. e fv fom fon o yyy dat r Restart f O O O 0 0 O restbin b Binary AJA TA LATA A A A SA savebin Solution C CHEMKIN A A A A A A A A A A A A A chem asc Gas phase Linking S Surface A AJA Ol A Aj A surfasc Linking t Transport A A A A A O tran asc Linking Y Recover A A A A recov bin p Initial foe O o cres pro Profile 1 Extra a e MO A a A E Output 1 8 2 SETTING UP YOUR OWN PROBLEM To begin applying CHEMKIN Applications to your own problems we recommend that you set up a working directory where you will store your input and output files for the application you wish to run We also recommend that you add the CHEMKIN bin directory e g c chemkin36 bin on a PC or chemkin36 bin for UNIX to your local path definition so that you don t have to specify the full path of the executables every time you run them The procedure for modifying path variables is described in Chapter b Sections 3 2 2kfor PCs and Section 3 2 4 for UNIX In the following list xxx is used in place of the name of the program executable e g chem would have an input file named chem inp and an output file named chem out The text yyy is either tran or therm for the Transport and Thermod
4. chemkin36 samples aurora gas_psr UNIX cd chemkin36 samples aurora gas_psr Using CHEMKIN from the Command Line 2 Run the CHEMKIN Intrepreter Windows PC bin chem i chem inp o chem out d c chemkin36 data therm dat UNIX bin chem i chem inp o chem out d chemkin36 data therm dat Here the command line argument i precedes the name of the gas phase chemistry input file while the command line argument o precedes the diagnostic output file name The location of the thermodynamics database file is given by d In addition to the chem out file the CHEMKIN Interpreter creates an output file named chem asc In this example the Linking File will be created by default in the local directory The Linking File is required by other CHEMKIN pre processors and by the Application You should always check for errors by reviewing the contents of chem out before proceeding General Note For Applications that require TRANSPORT data not required by AURORA or SURFACE CHEMKIN optional input for AURORA you will also need to run the TRANSPORT and SURFACE CHEMKIN pre processors These additional pre processors must be run after the CHEMKIN Interpreter and beforethe A pplication 3 RuntheApplication in this casethe AURORA program Windows PC bin aurora i aurora inp o aurora out b save bin UNIX bin aurora i aurora inp o aurora out b save bin In additio
5. instructions You can exit the program by choosing Quit from the File pull down menu or by simply closing the window s For more information on the CHEMKIN Collection or about Reaction Design please see Chaptersla and Ej For more information on using the gt eT Installation and Quick Start CHEMKIN Application User Interface or the CHEMKIN Graphical Post Processor see Chapterslal and E respectively If you would like to run CHEMKIN from the command line rather than through the Application User Interface you should refer to Chapter b Chapterld provides information on available documentation as well as on how to get help if anything has gone wrong in your installation or if you are having difficulty running any of the programs Installation and Quick Start l Set the Plot Title Prop EG e or Pena Plot Legend Font helvetica Size BEz Plot Title E Legend Properties x C Hide Li id OK Cancel RFT Show Legend Title Hide C Show FM helvetica y Size 10 y Chemkin Post Processor Release 3 6 File View Plot Velocity Profiles in a Rotating Disk CVD Reactor E 7 Font hetvetica Size 10 5 Axial Velocity cm s _ Axial Velocity cm s EErEE Radial Velocity R 1 s 2 Radial Velocity R 17s Se Circumferential Velocity R 1 s Circumferential Velocity R 1 s
6. you can either type the new name in the text box or click Browse to select a new file Once you have clicked on Browse you may still need to type in the filename since this file typically does not yet exist If you choose an existing file the file will be overwritten when the program is run After the programs have been run you can view the output files by clicking on their View button Hints e Since the text box is small on some platforms using the Browse button may be more reliable than typing to ensure that you have the correct output filename entered e You may change the default editor invoked by the View buttons by modifying the user Preferences Choose Preferences from the File pull down menu e Remember the output files will always be created in the specified Output Directory Database Files Unlike the Input and Output Files the Database Files are specified by providing the full directory path to the required files These files typically will not reside in the Input Directory or the Output Directory although it is OK if the directory paths happen to be thesame By default the database files selected are the standard Thermodynamic Database file and the Transport Database file distributed with CHEMKIN To change to a different file click Browse and navigate to the desired file You can also dick on View to open the selected file in an editor Hints If th
7. Choose Preferences from the File pull down menu e You can change the default directory that the program assumes at startup in the user Preferences Choose Preferences from the File pull down menu Input File Names The input files that are used by the pre processors and the A pplication must reside in the Input Directory By default the program will suggest filenames in the text boxes To select a different filename you can either type the new name in the text box or click Browse to select a new file You can also click on Edit to modify the selected file or to create a new file a Introduction to the CHEMKIN Application User Interface Hints e Since the text box is small on some platforms using the Browse button may be more reliable than typing to ensure that you have the correct input file selected e You may change the default editor invoked by the Edit buttons by modifying the user Preferences Choose Preferences from the File pull down menu e Remember your input files must exist in the specified Input Directory Output File Names The Pre processors and the Application program will create output files in the specified Output Directory By default this is the same directory as the Input Directory Also by default the Application User Interface will suggest filenames in the text boxes To select a different filename
8. Client 1 Place a copy of the modified Network license file in the 1icenses sub directory of the client CHEMKIN 3 6 installation by default this will be Windows PC Client c chemkin36 licenses chemkin lic UNIX Client SHOME chemkin36 licenses chemkin lic 2 Now the dient will be able to check out a license through the Server daemon You are now ready to run CHEMKIN Skip the following sections and go directly to Section Ed a Installation and Quick Start 3 3 UNIX INSTALLATION AND LICENSING This section provides detailed instructions for installing CHEMKIN on any one of our supported UNIX platforms 3 3 1 Mounting the CHEMKIN Distribution CD ROM Insert the CHEMKIN distribution CD ROM into a mounted CD ROM drive You must then mount the disk as a file system on your computer Note on most systems you must be root to mount a CD ROM Specific instructions for mounting the CD on supported platforms are as follows Compaq Tru64 UNIX Digital Alpha Mount the CD using Rock Ridge format by entering usr sbin mount t cdfs r o rrip lt CD ROM device gt cdrom replacing lt CD ROM device gt with the actual name of the CD ROM drive on your system A typical nameis dev rz4c Hewlett Packard HP UX Mount the CD by entering mount r lt CD ROM device gt cdrom replacing lt CD ROM device gt with the actual name of the CD ROM drive on your system A typical nameis dev dsk c1t2d0 SGI IRIX I
9. For other applications you may also need to run the TRANSPORT pre processor which requires the tran dat file to be copied or linked to the local directory and or the SURFACE CHEMKIN Pre processor To determine which pre processors and input files are needed see Table 3 in Chapter 4 Run the Application with your input files For example to run SENKIN you would type senkin i mysenkin inp o mysenkin out Again you would want to check the mysenkin out file to see if the program ran successfully before attempting to post process the results 5 Run the SENKIN post processor senkin_post lt mysenkin_post inp gt mysenkin_post out The SENKIN post processor like all of the FORTRAN post processors produces a number of text files that contain comma separated values according to the options requested in the mysenkin_post inp file These text files can easily be imported into the CHEMKIN Graphical Post P rocessor or into other analysis tools such as spread sheet programs Getting Help and Support 9 Getting Help and Support 9 1 ONLINE DOCUMENTATION CHEMKIN 3 6 provides a complete set of documentation in the form of HTML pages and PDF documents focused precisely on the details of building and running the CHEMKIN software Included in the CHEMKIN installation are PDF documents for each of the user manuals for the CHEMKIN Utilities and Applications You can view the PDF documents using Adobe Acrobat Reader The HTML pages i
10. for the CHEMKIN Collection after you have purchased the software For purchasing information contact by email CHEMKIN ReactionDesign com Assumptions We assume the following for purposes of providing instructions on obtaining and installing a license on aPC 1 You havealready installed CHEMKIN Release 3 6 on your computer 2 The default installation directory for your PC is c chemkin36 If you have installed in a different location please make the necessary replacements in the instructions that follow a Installation and Quick Start Required Tasks 1 Request a license from Reaction Design providing information about your computer 2 Install the license received from Reaction Design 3 2 5 Request a License from Reaction Design To obtain a license from Reaction Design we require that you send us certain information about the computer on which you will be running CHEMKIN Here we provide detailed instructions for obtaining that information If you have purchased a Network Simultaneous Active User License the following steps should be run on your Network License Server For CHEMKIN 3 6 we have added a new license utility for the PC A short cut to this utility is installed in your Windows Start gt Programs Menu Follow the steps below to send your computer s identifying data to Reaction Design 1 With your mouse click on Start gt Programs gt CHEM KIN Collection 3 6 gt Licens
11. in research and industrial applications The citation bibliography is included on our website www ReactionDesign com and is updated periodically Problem Solving with the CHEMKIN Collection 5 Problem Solving with the CHEMKIN Collection 5 1 HOWTO USE CHEMKIN 3 6 TO SOLVE CHEMICAL MODELING PROBLEMS The CHEMKIN software can be used in several different ways depending on your own areas of expertise and your modeling needs The most straightforward way to use the CHEMKIN software is by direct application of the models included in the CHEMKIN Collection A brief summary of the Applications is shown in Table 1 Table 1 CHEMKIN Applications Application Brief Description of the CHEMKIN Application AURORA Well stirred thermal and plasma reactors with gas and surface reactions CRESLAF Laminar boundary layer flows in cylindrical or planar channels EQUIL Chemical equilibrium of an ideal gas or solution mixture OPPDIF Diffusion flame between two opposing nozzles PLUG Plug flow reactor with gas and surface chemistry PREMIX Steady laminar one dimensional pre mixed flames SENKIN Sensitivity analysis of homogeneous gas phase kinetics SHOCK Chemical dynamics behind incident and reflected shock waves SPIN Rotating disk stagnation flow chemical vapor deposition reactors SURFTHERM Analysis of thermochemical and kinetic data in gas surface reaction mechanisms Additional applications can be built usin
12. point Check that the user login has the correct privileges for installing to your desired destination If this information is correct type y and lt RETURN gt 2 Choose the Destination Location This is the location on your hard disk where you would like to install CHEMKIN and is the location where the install script will create a chemkin subdirectory The default is the directory identified by the environment variable HOME or if HOME is not set on your computer the default is SHOME The prompt asks if you want to use the default To accept the default type y and lt RETURN gt To change the Destination Location type n and lt RETURN gt then type in the full path of your preferred destination and hit lt RETURN gt again 3 Create any needed directories If the directory you selected for the Destination Location does not already exist you will be prompted to allow the install script to create the new directory Type y and lt RETURN gt to continue with the install 4 Verify the platform for the installation The install script will determine which platform you are currently running on and will ask you whether this is the correct platform information If the information is correct type y and lt RETURN gt to continue If you want to install onto a different platform than the one specified type n and lt RETURN gt You will then be asked to choose from the l
13. problem solving n Introduction to the CHEMKIN Collection Included in the CHEMKIN distribution are sample problems for each Application as well as detailed documentation describing each model In addition to the CHEMKIN Applications described in Section the CHEMKIN Collection includes Utilities that facilitate user development of modular application programs The Utilities are described in Section Labeow 4 3 THE CORE UTILITIES OF THE CHEMKIN COLLECTION The following are brief descriptions of the components of the Core Utilities included in the CHEMKIN Collection CHEMKIN Pre Processor Interpreter and Subroutine Library for the analysis of gas phase chemical and plasma kinetics SURFACE CHEMKIN Pre Processor Interpreter and Subroutine Library for the analysis of heterogeneous chemical kinetics at gas solid interfaces Thermodynamic Database Compilation of polynomial fits to temperature for species enthalpy specific heat and entropy TRANSPORT Pre processor and Subroutine Library for the evaluation of gas phase multi component transport properties including diffusion coefficients viscosities and thermal conductivities of species and their mixtures TRANSPORT Database Compilation of molecular parameters used in the calculation of transport properties TWOPNT A module for solving two point boundary value problems using a modified N ewton iteration method EQUIL A program for predicting the equilibrium state of
14. quil Oppdif Plug Premix Senkin Shock Spin Surftherm Figure 1 Startup window for the CHEMKIN Application U ser Interface From here you can choose an Application as shown in Eigure 2 J Chemkin Collection Release 3 6 Ed File vaya fers tag Aurora he CHEMKIN Collection Release 3 6 Creslaf E quil Oppdif Plug Premix Senkin Shock Use the pull down menu Spin TION DESIGN or click on the Application Sutherm b utton to start Select an Application to Begin Aurora Creslaf Equil Oppdif Plug Premix Senkin Shock Surftherm Figure 2 Selecting an Application to run in the Application User Interface Installation and Quick Start 3 4 2 Running a Sample Problem For demonstration purposes select the SPIN Application The SPIN Application Interface shown in should appear on your screen When CHEMKIN is first installed the software is pre set to start the user in a directory containing one of the sample problems for the chosen Application For Spin the Input and Output directory text boxes should be set to the location of the CHEMKIN sample called rotating_disk_cvd The names of the input and output files are also pre set to the correct files in this sample directory You can Edit any of the input files to see their contents The pre processors can be run separately by clicking on the individual Chem Surf or Tran buttons or yo
15. run any of the sample problems with just a few mouse clicks 3 4 1 Launching the CHemkin Application User Interface The way to launch the CHEMKIN Application User Interface depends on your platform Windows PC In this case the install program will have placed an icon labeled CHEMKIN Collection 3 6 on your desktop Just double click the CHEMKIN Collection 3 6 icon to launch the Application User Interface You can also access either the CHEMKIN Application User Interface or the CHEMKIN Graphical Post processor from the Windows Start Programs gt CHEMKIN Collection 3 6 menu UNIX If you set your path variable as instructed in Sectionl334 above then you can open a UNIX shell and simply type chemkin lt RETURN gt to launch the Application User Interface If you did not set the path you will have to include the full path to the CHEMKIN bin directory in front of the above command An interface as shown inlEigure 1 should appear on your screen Note this manual includes illustrations from the PC version only the interface will look slightly different on other platforms However the functionality is the same and the instructions provided here are the same for all computer systems Installation and Quick Start 4 Chemkin Collection Release 3 6 x File Application Welcome to the CHEMKIN Collection Release 3 6 RO REACTION DESIGN Select an Application to Begin Aurora Creslaf E
16. run the AURORA sample problem called gas _psr First change directories to the AURORA gas_psr sample directory and then run the make utility as follows a Using CHEMKIN from the Command Line Windows PC cd c chemkin36 samples aurora gas_psr nmake f gas_psr_pc mak gt gas_psr_pc log UNIX cd chemkin36 samples aurora gas_psr make f gas_psr_unix mak gt gas_psr_unix log Note that the results of the make utility are redirected to a log file so that you can review any warnings or error messages that occur during the build process Notes for Windows e Notice that the make utility on the PC is called nmake instead of make e You must have Digital Visual Fortran installed on your PC for the nmake command to be recognized 8 1 4 Running Step by Step In case you prefer not to use the makefiles provided or you want to build your own scripts this section describes how to run each command directly on the command line Here we will repeat the above example but show the commands that you will need to type to the terminal for each step General Note For all of the CHEMKIN pre processors and Applications all input and output files can now be specified using command line arguments e g i precedes an input file name A complete list of the command line argument options is given in Section 1 Change directories to the AURORA gas_psr sample directory Windows PC cd c
17. the Command Line FORTRAN Post processors have been re structured to output text files as comma delimited columns of data that may be easily imported into the Graphical Post processor as well as into Excel or other third party analysis packages These FORTRAN post processor routines read and process the binary solution files are distributed as source code and allow users to tailor post solution analyses to their own specific needs Getting started with CHEMKIN is easy the installation takes just a few minutes This manual guides you through the installation process and helps you navigate through the graphical user interfaces Additional details about the CHEMKIN A pplications and Utilities are provided in a complete set of user manuals The distribution CD for the CHEMKIN Collection contains all of the program documentation as well as a set of sample problems for each of the Applications System Requirements 2 System Requirements Before you start take a minute to verify that you have what you need to install and run CHEMKIN 1 A suitable computer and operating system CHEMKIN Release 3 6 will run on the following platforms Compaq Digital Hewlett Packard Silicon Graphics Sun Microsystems PC compatible Win32 Windows NT 4 0 i386 with Service Pack 5 or later Windows 95 Windows 98 Windows 2000 2 60Megabytes of hard disk space 3 64MB of RAM 128 MB recommended Note You may need more memory if you pla
18. AE Piil ES a yl Chemkin Collection Release 3 6 File Application of Input Files ean Output Files Run Directories Gas Chemistry Surface Chemistry 366 606 4275718 83716041 4527267 Transport Spin Thermodynamics C chemkin36 data therm dat Transport C chemkin36 data tran dat Browse View Select the needed input file e ue asin Post Process l Quit l Chemkin Post Processor Release 3 6 lel Es File View Plot Velocity Profiles in a Rotating Disk CVD Reactor 150 E Axial Velocity cm s Eres Radial Velocity R 1 s oa Se Circumferential Velocity R 1 s g vE o Bo E oami a e as An TE TUR EN ie fe gt E is g P 2 E 2 0 100 aol Open a solution file and then choose a Plot option This area will display information to guide you through post processing tasks 23 Data Arrays in the Solution Importing 23 Data Arrays after applying selections Double click items to change plot properties Figure 11 A schematic representation of the information flow in running a typical CHEMKIN Application ana Problem Solving with the CHEMKIN Collection 5 3 WHERE TO GET THE NEEDED INPUT DATA A typical question is I can t find data for certain species in the Thermodynamic or Transport database What should do First check the complete species list i
19. DEMO License After requesting a license should receive by email a specific license to run CHEMKIN on your system The file may have either UNIX or PC line endings depending on where and how you receive your email if you need to transfer the license file from one machine to another be sure to use ftp in ascii mode to guarantee the line endings get converted correctly Once you have received an email with license keys from Reaction Design you will need to place the license keys in the correct location and set an environment variable to point to the license path as described below mn Installation and Quick Start 1 Save the received license keys into a text file named chemkin 1ic and copy the file into the directory SHOME chemkin36 licenses 2 Set the environment variable called REACTION_LICENSE_FILE to point to the absolute path of the installed license file The specific instructions depend on the type of UNIX shell that you use C shell a Add the following lineto your cshrc file setenv REACTION _LICENSE_ FILE S HOME chemkin36 licenses chemkin lic b Run the command source cshrc K shell or Bourne Shell a Add the following lines to your profile file REACTION_LICENSE_FILE SHOME chemkin36 licenses chemkin lic export REACTION_LICENSE_FILE b Run the command profile Note f the environment variable REACTION_LIC
20. ENSE_FILE has already been set for another product i e another product from Reaction Design simply append the license path to the existing one For example if the existing definition is REACTION_LICENSE_FILE HOME simulator flight lic then modify it to be REACTION_LICENSE_FILE SHOME chemkin36 licenses chemkin lic SHOME simulator flight lic You are now ready to run CHEMKIN Skip the following sections and go directly to Section Bal 3 3 8 Installing a Network Simultaneous Active User License In network licensing more than one user may be running CHEMKIN Applications by accessing a centrally located license file that resides on a Network License Server The license allows one or more simultaneous active users to run CHEMKIN Applications Clients of the Network License Server should have their own local installation of CHEMKIN but obtain a license from the Server while the CHEMKIN Application is running The instructions here describe what needs to be done on both the Network License Server and on the Client machines On the Network License Server 1 Install the license as described in Section E 3 7lassuming that the Server is UNIX machine a Installation and Quick Start 2 Editthe licensefile using a text editor of your choice a Changethetext servername in the line SERVER servername to the name e g MYCOMPUTER
21. GET 036 1 CHEMKIN Collection Release 3 6 September 2000 GETTING STARTED CHEMKIN RELEASE 3 6 Reaction Design Licensing For licensing information please contact Reaction Design 858 550 1920 USA or CHEMKIN ReactionDesign com Technical Support Reaction Design provides an allotment of technical support to its Licensees free of charge To request technical support please include your license number along with input or output files and any error messages pertaining to your question or problem Requests may be directed in the following manner E Mail Support ReactionDesign com Fax 858 550 1925 Phone 858 550 1920 Technical support may also be purchased Please contact Reaction Design for the technical support hourly rates at Support ReactionDesign com or 858 550 1920 USA Copyright CopyrightO 2000 Reaction Design All rights reserved No part of this book may be reproduced in any form or by any means without express written permission from Reaction Design Trademark AURORA CHEMKIN The CHEMKIN Collection CONP CRESLAF EQUIL EQUILIB OPPDIF PLUG PREMIX Reaction Design SENKIN SHOCK SPIN SURFACE CHEMKIN SURFTHERM TRANSPORT TWOPNT are all trademarks of Reaction Design or Sandia National Laboratories Limitation of Warranty The software is provided as is by Reaction Design without warranty of any kind including without limitation any warranty against infringement of third party property r
22. Instructions for using CHEMKIN from the command line in an MS DOS prompt or UNIX shell Where to go for more information n CHEMKIN Collection Release 3 6 CHEMKIN Collection Release 3 6 CONTENTS How DOES CHEMKIN Wok di 39 CHEMKIN Collection Release 3 6 CHEMKIN Collection Release 3 6 LIST OF FIGURES Startup window for the CHEMKIN Application User Interface cteceseseseeeseeeteeeteeeeseees 25 Selecting an Application to run in the Application User Interface ooocccocicicnonocacnononononnononoss 25 Figure 8 Example plot generated in the Graphical Post Processor where the plot attributes have been modified from the default settings by double clicking on the plot Figure 10 Schematic showing the relationship between the CHEMKIN Utilities and a CHEMKIN Figure 11 Figure 13 Figure 14 Importing external data to plot against CHEMKIN solution results Note the File Figure 17 Locating the CHEMKIN user manual PDFs and the HTML Documentation from the CHEMKIN Collection Release 3 6 LIST OF TABLES What s New in CHEMKIN Release 3 6 1 What s New in CHEMKIN Release 3 6 The CHEMKIN Collection is a powerful system for solving complex chemical modeling problems CHEMKIN is composed of standalone A pplications as well as subroutine libraries and utilities that can be used to create new problem solving environments CHEMKIN facilitates the formulation solution
23. Program TRANSPORT Link File TRANSPORT Library CHEMKIN Library APPLICATION Input Text Output Figure 10 Schematic showing the relationship between the CHEMKIN Utilities and a CHEMKIN Application including input and output files gt eT Introduction to the CHEMKIN Collection Pre processors include the CHEMKIN Interpreter the SURFACE CHEMKIN Interpreter and the TRANSPORT Fitting Program The pre processors read information that is either supplied directly by the user or is obtained from one of the CHEMKIN databases or both The user input data tells the pre processors what species to consider and what reactions can occur between these species The pre processors parse and interpret the user information compile species property information from the databases and calculate any additional chemistry specific information that may be needed by the Application and that are appropriate to determine a priori This information is then stored in Linking Files that are later accessed by the CHEMKIN Subroutine Libraries when called by the Application The CHEMKIN Interpreter must always precede the other pre processors as it provides information that is used by the others through its Linking File Subroutine libraries include the CHEMKIN Gas phase Library the SURFACE CHEMKIN Library and the TRANSPORT Library Each of these libraries includes an initialization routine that reads the information in the Linking File st
24. RIX automatically mounts the CD when you insert it into the CD ROM drive Itis mounted as CDROM Notes the installation instructions below assume that the CD ROM is mounted at cdrom You will therefore need to replace this with the actual path above all upper case as you follow the instructions below SUN Solaris 2 6 Solaris includes a Volume M anager that automatically mounts the CD when you insert it into the CD ROM drive The CD will be mounted as cdrom Chemkin36 Notes the installation instructions below assume that the CD ROM is mounted at cdrom You will therefore need to replace this with the actual path above as you follow the instructions below a Installation and Quick Start 3 3 2 Executing the Installation Script If you are installing CHEMKIN into a public directory make sure that you have root or similar privileges before running the installation script Once you have the correct permissions open a UNIX shell and execute the installation script with the following commands Note for SGl and SUN users you must substitute the appropriate mount point for cdrom below as described in Section i cd cdrom install bin sh cdrom install chemkin36_unix_setup sh The installation script will echo information and prompt you for input as it proceeds through the following steps 1 Verify the current directory and the username Check that the directory printed isthe install directory at the CD ROM mount
25. RORA CRESLAF OPPDIF PLUG PREMIX SENKIN SHOCK SPIN and SURFTHERM Chemistry Package Utility Set See above Applications AURORA CRESLAF PLUG SENKIN and SURFTHERM Combustion Package Utility Set See above Applications AURORA OPPDIF PLUG PREMIX and SENKIN Microelectronics Package Utility Set See above Applications AURORA CRESLAF SPIN SENKIN and SURFTHERM Customer Designed Packages Utility Set See above Applications Customer choice n Introduction to the CHEMKIN Collection 4 6 How DOES CHEMKIN WORK The CHEMKIN modular approach described in Section Lal provides a broad overview of the CHEMKIN philosophy Here we describe more specifically how the CHEMKIN Collection provides the necessary interface between general Applications and chemistry specific information The flow chart in illustrates components of the CHEMKIN software for a typical application The major software components can be categorized as preprocessors subroutine libraries application models and databases The flow chart illustrates the communication between these components for a typical application model Gas Phase Chemistry Gas Phase Chemistry Thermodynamic Data CHEMKIN Interpreter Transport Transport Data Surface Processes Surface Reactions CHEMKIN Link File SURFACE CHEMKIN Interpreter SURFACE Link File SURFACE Library TRANSPORT Fitting
26. The CHEMKIN distribution includes one or more sample problems for each A pplication Generally each sample consists of a set of input files a make file that builds and runs the sample and an HTML file that describes what type of problem the sample demonstrates For the purposes of describing the commands in this section we will refer to the root of the CHEMKIN installation as c chemkin36 for PCs and chemkin36 for UNIX If you changed the default location during installation you will need to substitute the actual path where CHEMKIN is installed in place of these references 8 1 1 Build All Samples To build and run all the samples in the release change directories to the samples subdirectory of the CHEMKIN installation c chemkin36 samples for PCs or chemkin36 samples for UNIX and type buildsamples Using CHEMKIN from the Command Line Note for UNIX On UNIX you may not havethe current directory in your path Iftyping buildsamples does not work in your UNIX shell try prefixing the command with your current directory like this buildsamples This command will launch a batch script that will build and run all of the samples by changing into each sample directory in turn and running the make file found there Under the samples directory there are subdirectories named for each Application Within these subdirectories there are different sample problems such as gas_psr or rotating_disk_cvd
27. ady a therm dat file in that directory you will be prompted whether or not to overwrite the existing file Similarly running Tran will try to create a local tran dat file and will prompt you for a response if an existing file is found You can allow the program to always overwrite the therm dat and tran dat files found in the Output Directory by modifying your user Preferences Choose Preferences from the File pull down menu 6 3 INFORMATIONAL MESSAGES AND ERROR REPORTS The Message Box The Message Box located at the bottom of the Application User Interface panel helps you to follow the progress of your work The messages tell you what command is being executed when it has finished executing and whether or not the process has completed successfully Error Warning and Information Dialogs In addition to the advisory messages in the Message Box you may also see pop up Information Warning or Error Dialog boxes These Dialogs inform you that some operation did not complete properly that you need to make a choice between one or more options or that an operation about to occur may result in some unwanted effects such as overwriting files The message may also provide some suggested action that you can undertake to correct or avoid the problem In order to continue working you must click on a button in the box OK Yes No etc 6 4 THE FILE MENU The File pull down menu is locate
28. al axis variables in the Graphical Post Processor 7 4 CHANGING PLOT ATTRIBUTES By using your mouse to double click or click and drag items in the plot window you can change the appearance of the plot as displayed in the Graphical Post Processor Table 4 summarizes what items can be accessed by the mouse and what attributes can be changed Introduction to the CHEMKIN Graphical Post Processor Table 4 Plot Attributes That Can Be Changed Item Mouse Action Attributes X Axis Y Axis double click Axis Label Text Axis Label Font and Font Size Linear Log Axis Scaling Axis Minimum Maximum values Tick Direction Number and Size Plot Title double click Title Text Font and Font Size Plot Title click and drag Title Position on Plot Legend double click Hide Show Legend Hide Show Outline Hide Show Legend Title Legend Title Text Legend Title Font and Font Size Legend Item Labels Legend Item Font and Font Size Legend click and drag Legend Position on Plot 7 5 PLOTTING SOLUTIONS AGAINST EXTERNAL DATA OR OTHER SOLUTIONS A new feature of CHEMKIN Release 3 6 is the ability to import more than one solution set at one time into the CHEMKIN Graphical Post processor To demonstrate this feature let s assume that we have some experimental temperature data that we want to compare to the temperature profile calculated in the freely propagating flame sample problem for PREMIX The procedure below
29. and interpretation of problems involving gas phase and heterogeneous gas surface chemical kinetics A wide range of chemical process modeling problems can be addressed including combustion catalysis corrosion plasma etching and chemical vapor deposition Many new features and enhancements have been incorporated by Reaction Design into Release 3 6 including e Transient stirred reactor capability You can now run AURORA in either transient or steady state mode This allows simulation of engine cycles pulsed plasma reactor startup as well as many other applications The transient capability includes sensitivity analysis for species and temperature for both gas and surface reactions e Options in AURORA PLUG SENKIN and PREMIX allow you to specify profiles that vary as a function of time or distance through keyword input These options include profiles of varying temperature heat loss pressure volume and power They eliminate the need for programming and compiling of user subroutines e The CHEMKIN Graphical Post processor now allows you to import more than one solution set simultaneously and allows generation of plots from more than one solution set This allows plotting of simulation results against imported experimental data for example as well as plotting of one simulation result against another when one grid is more refined e OPPDIF now includes sensitivity analysis for reaction and heat of formation sensitivity e All of
30. aphical Post Processor select Import from the File menu You will first see the Keep or Clear dialog window shown inlEigure1dl Click on the Premix Solution Data to indicate that you want to keep this set or dick on the KEEP ALL button and OK Then browse to the mydata csv text file In the Import dialog box select Comma as the delimiter and check the Read column titles box and click OK The default plot that appears will be a plot from the imported data only Now go to the Plot gt XY Plot menu You will next see a window that shows both the PREMIX Solution and the Imported Data Sets For each click on the Select XY button and make select Temperature for Y and Distance for X as shown in Eigure 15 The result is shown in after modifying the plot attributes 1 Choose Import Open from File menu 2 Select Plot Data Sets to Keep 2 Opt to Keep the Z CLEAR ALL existing solution 3 1000 Existing Data Sets 3 500 i Lookin E feet propagating H El EN J Op en fi e 8 chem asc i mydata csv altaria wi th E chem inp E premix inp E tran out external data Figure 14 Introduction to the CHEMKIN Graphical Post Processor Chemkin Post Processor Release 3 6 OF x ice View Plot Print Premix Solution Import Export gt Preferences Temperature K Solution l Keep or Clear Existing Data x o E
31. ation For more information about the SURFACE CHEMKIN Interpreter program and input refer to the SURFACE CHEMKIN user manual Run Tran The Tran button runs the TRANSPORT Fitting Routine using the specified Transport Database File The TRANSPORT program creates a Linking File that is required by the Application For more information about the TRANSPORT program and input refer to the TRANSPORT user manual Run the Application Each Application User Interface panel has a button labeled with the Application name and aligned with the Application Input and Output File selection features This Application button runs the Application program using the specified Input File The Application will create or overwrite the Output File In addition to the text Output File all of the Applications except for SURFTHERM generate a binary solution file named save bin The save bin file is read by the Graphical Post Processor to plot the solution results as described briefly in Chapter Blana in more detail in Chapter bl Running All The All button automatically runs the required sequence of preprocessors and then runs the Application as described by the individual buttons above n Introduction to the CHEMKIN Application User Interface Hints When running Chem and Surf the program will create a local copy of the Thermodynamic Database File in the Output Directory and renamethefile therm dat If thereis alre
32. ay the autoplay program starts Note If the autoplay program does not start automatically on your computer double click on your My Computer icon and browse to your CD ROM Inside the subfolder install locate the chemkin36_pc_setup exe file and double click on this 2 The program will first prompt you to extract the needed files Click Setup to continue 3 TheWelcome dialog introduces you to the Setup program and informs you of several restrictions and cautions Click Next to continue 4 Thenext dialog contains some more information about the Release Click Next to continue with the installation a eT Installation and Quick Start 5 Choose the Destination Location This is the location on your hard disk where you would like to install CHEMKIN The default is c chemkin36 but you may select any drive or folder name To choose a different location from the default click Browse and select a location from the Choose Directory dialog Once you have made your choice or if you decide to keep the default click Next to continue the installation Click Cancel to leave the installation program and return to Windows 6 Choosethe Setup Type This allows you to customize what parts of CHEMKIN get installed We recommend choosing Typical If you choose Compact you will not install most of the online documentation Once you have made your selection click N ext to conti
33. cessor General Note Any time there is more than one solution subset such as sensitivity data or multiple solutions or when the number of variables in the solution exceeds 20 the program first provides the user with an opportunity to down select the number of arrays that will be imported into the Graphical Post Processor with the Data Selection window For smaller solution files the program will go directly to the default plot By default all of the species data for the SPIN solution will be read into the Graphical Post Processor Click OK to read the current selections into the post processor igure d shows the default plot that you should now see on your screen Installation and Quick Start J Chemkin Post Processor Release 3 6 OF Xx File View Plot Default plot e Spin Solution for Spin Application wm E g fa re O gt w 2 0 2 4 6 8 10 Distance_ cm Diagnostic 1 0 lution file and then ch Plot option In fi orma t 10N Tis wen vd slo OMAR tE o ea ik post processing tasks an d 0 th er The file is a valid Spin Solution data file Found 23 Data Arrays in the Solution Importing 23 Data Arrays after applying selections messages Figure 6 Default plot generated by the Graphical Post Processor for the SPIN sample By default the Graphical Post Processor chooses the first two arrays to plot as X and Y in the initial plot The dependent variable in this ca
34. chem out E premix out RS export csy E premix_post inp E freely_propagating html ls recov bin E freely_propagating_pc mak las save bin Fie pame Column Delimiter 4 Import Omang comma Skip j 0 gt l lines of text delimited Va i U e S First two lines of data values to be read E ok Cancel Importing external data to plot against CHEMKIN solution results N ote the File browser will look different on different platforms Introduction to the CHemkin Graphical Post Processor Chemkin Post Processor Release 3 6 A ES File View Mall 1 Plot menu E X Y Plot ascii Eg i Select arrays to plot from the following sets 2000 1500 1000 MyTemperature_K 2 XY Plot 500 Selection for X Y Plot Selection Imported Data Select the Datd Arrays to Plot CLEAR Y Solution Data Arrays O M MyDistance_cm Cc V MyTemperature_K E3 X Y Plot Selection Xx Select the Data Arrays to Plot 3 XY Plot 0 men S e l e cti 0 n Y Solution Data Arrays fo r P R E M IX I Distance_ cm _Solution_3 So lu tion V Temperature K _Solution_3 Flow_Rate_ 9 s _Solution_3 Density_ g cm3 _Solution_3 Welocity_ cm s _Solution_3 CH4_Solution_3 CH3_Solution_3 Cancel CH2_Solution_3 CH_Solution_3 CH20_Solution_3 HCO_Solution_3 E gt F E E E s Cancel Figure 15 Selection of plot variables for multiple data sets displayed in same plot Introduct
35. chemistry 2 Assemble the thermodynamic and transport databases Gas phase thermodynamics Surface thermodynamics Gas phase species transport data Problem Solving with the CHEMKIN Collection 3 Prepare the Application specific input data Geometry Process conditions Solution method options 4 Run the Pre Processing programs Chem TheCHEMKIN gas phase reaction mechanism interpreter Tran TheTRANSPORT property fitting program Surf The SURFACE CHEMKIN reaction mechanism interpreter 5 Run the Application 6 Post process the results Table 3 summarizes the input data requirements for each of the CHEMKIN Applications The specific details of the data formats and information needs are described in the user manuals for the A pplications and the CHEMKIN Utilities Table 3 Summary of Input Needed for CHEMKIN Applications Transport Gas phase Surface Application Thermodynamic Properties Application Chemistry Chemistry specific Input Database Database AURORA Vv V Y Y CRESLAF Vv Vv Vv Vv Vv EQuiL v V v v OPPDIF v v v v PLUG V Y V V PREMIX Vv Vv Vv Vv SHOCK v v v SENKIN Vv Vv Vv SPIN Vv Y Y Y Y SURFTHERM Vv Vv v v V An illustration of some of the steps is presented in Eigure 11 a Problem Solving with the CHEMKIN Collection E Chemkin Collection Release 3 6 x File Applicatio
36. d at the left hand end of the menu bar on the Application User Interface There are four options available under this menu in Release 3 6 Save Session Recover Session Preferences and Quit The Quit option simply exits the CHEMKIN Application User Interface The other three options are discussed further below demonstrates the selection of Preferences from the File menu Introduction to the CHEMKIN Application User Interface Application Select User Session Preferences Recover Session Pow Preferences from File Qui menu dde Working Directory C chemkin36 samples Browse Info Thermodynamics Database Directory C chemkin36 data Browse Info Transport Database Directory CAchemkin3B4data Browse Info Options for Launching CHEMKIN Programs Input Directories Gas Chemistry Surface Chemistry C Always Overwrite local therm dat or tran dat Transport Prompt before overwriting local files Aurora Always Provide default input output filenames C Do not provide default filenames Databases Thermodynamics Set output directory equal to input directory eoa C Allow separate specification of output directory Select the needed inpu Prompt to save session on exit Do not prompt to save session Other User Preferences Text Editor Command Test Info Maximum Arrays in Post Processor Info S
37. d choose Edit 4 Inthe Value field scroll to the end of the text box and add a semicolon followed by the full path to your CHEMKIN bin directory eg c chemkin36 bin Click Set and then OK a Installation and Quick Start Windows 95 and Windows 98 1 Open your autoexec bat file located in the root of your C disk using your favorite text editor e g Notepad 2 Add the following line near the top of the file substituting the correct path to your CHEMKIN bin directory if you have not installed in the default location set PATH PATH c chemkin36 bin 3 Savethe file and exit the editor 4 Restart your computer for the change to take effect 3 2 3 Uninstalling CHEMKIN After you have installed CHEMKIN with the above steps it is possible to remove it from your system if necessary Open the Add Remove Programs folder in the Control Panel under Settings from the Start menu Select CHEMKIN 3 6 from the Install Uninstall tab and click Add Remove Note If you have added files to or modified files in the CHEMKIN installation the Uninstall process will not automatically remove these files 3 2 4 PCLicensing Overview You must obtain and install a set of license keys in order to run the CHEMKIN Collection software This section provides instructions on how to obtain and install a Reaction Design license file
38. dates will be available periodically on Reaction Design s web site In addition on line help is available on the program CD Sample problem files can also be found on the CD and on our web site at www ReactionDesign com CHEMKIN Collection Release 3 6 GET 036 1 Overview of Manual This manual has been designed to get you up and running as quickly as possible with CHEMKIN Release 3 6 The organization of the manual is Chapter Description What s N ew in Release 3 6 System Requirements Installation and Quick Start Introduction to the CHEMKIN Collection Problem Solving with the CHEMKIN Collection The CHEMKIN Application User Interface The CHEMKIN Graphical Post Processor Using CHEMKIN from the Command Line Getting Help and Support A description of the new features in CHEMKIN Release 3 6 Operating system and computer hardware requirements for installing and running CHEMKIN Release 3 6 Installation instructions for Windows and UNIX computers Quick start instructions for users already familiar with CHEMKIN A brief overview of the CHEMKIN Collection Utilities and the Applications as wal as background information on Reaction Design Basic strategy for problem formulation and solution using the CHEMKIN Collection Guidelines for running programs and interpreting results An introduction to the CHEM KIN Application U ser Interface An introduction to the CHEM KIN Graphical Post Processor
39. describes how to import data and compare to a Chemkin Application solution The same procedure can be used to plot one solution against another except in that case we would use Open from the file menu instead of Import to obtain the second data set Temperature Data for Comparison First you will need to save the experimental data in a text file format that can be imported into the CHEMKIN Graphical Post processor Example contents of a fictitious data file are shown below an Introduction to the CHEMKIN Graphical Post Processor MyDistance_cm MyTemperature_K 0 300 0 1 1700 0 2 2030 0 25 2150 0 3 2200 0 5 2250 0 75 2290 1 5 2300 3 2320 4 2350 8 2100 To follow along with this example the above data needs to be saved in a file named mydata csv in the PREMIX freely propagating flame sample directory Run the PREMIX Sample Problem Next run the freely_propagating flame sample problem which is located in a subfolder of the samples premix directory Follow the same approach as described in Section for the SPIN sample When the PREMIX Application has run successfully launch the Graphical Post Processor Select SOLUTION _3 VS DISTANCE in the Data Select panel to select the last most refined solution The default plot will be Temperature vs Distance Plot Imported Data Against a Solution in the Graphical Post Processor With the temperature plot displaying in the Gr
40. e Transport Database is not required for a specific A pplication then the selection features will become inactive a Introduction to the CHEMKIN Application User Interface 6 2 RUNNING THE PROGRAMS As described in Chapter solving a problem using CHEMKIN requires running one or more pre processors as well as running the Application program itself The right hand column of the Application User Interface allows you to run these programs one at a time or alternatively to run all needed pre processors and the Application by clicking the run All button In general the order in which the pre processors is run is important all required pre processors must be run before the Application and the Chem pre processor should always be run first The two options are described in more detail below Run Chem The Chem button runs the CHEMKIN Interpreter using the specified gas phase chemistry input file as well as the Thermodynamic Database File The CHEMKIN Interpreter creates a Linking File that is required by the other pre processors and by the Application For more information about the CHEMKIN Interpreter program and input refer to the CHEMKIN user manual Run Surf The Surf button runs the SURFACE CHEMKIN Interpreter using the specified surface chemistry input file as well as the Thermodynamic Database File The SURFACE CHEMKIN Interpreter creates a Linking File that is required by the Applic
41. e on which CHEMKIN will be installed so that we can generate the needed license file You can get this information by changing directories to the licenses subdirectory of the CHEMKIN installation and running the command in a UNIX shell Imutil lmhostid This returns the statement The Flexlm hostid of this machine is xxxx where xxxx will be a unique identifier or HOSTID for your machine If the result is ffffffffff it probably means you don t have a network card installed on your machine In this which case issue the command lmutil lmhostid vsn This returns the statement The Flexim host ID of this machine is DISK_SERIAL_NUM 101717 e5 Once you have obtained a unique identifier please send the following information to Reaction Design email to CHEMKIN GReactionDesign com to receive your license file 1 Thecomplete result of the imuti1 Imhostid command 2 Your CHEMKIN License Number located on your License Specifications Form 3 The Licensee Contact for your organization located on your License Specifications Form Upon receipt of your computer information Reaction Design will generate a set of license keys specific to your computer and to the selection of CHEMKIN packages that you have purchased These license keys will be sent to you by email The next sections describe how to install the license keys on your UNIX workstation 3 3 7 Installing a Node locked or
42. ents John Wiley amp Sons Inc New York Introduction to the CHEMKIN Application User Interface 6 The CHEMKIN Application User Interface This Section provides a more complete description of the elements of the CHEMKIN Application User Interface The information here includes descriptions of menus and buttons as well as quick reference Hints on program features We recommend that you first read through Sectionk3 4 so that you are familiar with starting the Application User Interface and you are sure that your software is installed correctly 6 1 SELECTING INPUT AND OUTPUT FILES The Application User Interface is designed to help you organize your input and output files and to remind you of the steps and input data required to run each Application For an illustration of the Application User Interface features seeltigure dlin Chapterkl These features are described in more detail here Directories You should first set the working directories where you will store the input and output files By default the program assumes that the output directory is the same as the Input Directory To select a new directory you can either type the path to the directory in the text box or click Browse to use the mouse to select the desired directory using your computer s file browser Hints e Thedirectory must already exist e You can make the Output Directory independent of the Input Directory by modifying the user Preferences
43. es full source code for these routines The source code is located in the post_processors directory at the root of the CHEMKIN installation These post processors provide examples of how to read the binary solution files for exporting CHEMKIN solution data into custom or third party applications 8 1 5 Command Line Argument Options Table 6 provides a list of the available command line argument flags for each of the CHEMKIN Pre processor and Application programs Table 6 also indicates whether each of the input or output files is always needed A or whether it is optional O For all required files default file names are provided if files are not specified on the command line These default file names are listed in the last column in Table 6 The command line arguments allow specification of full pathnames to input and output files in addition to the file names themselves By default any un specified path is assumed to be the local working directory Examples of using the command line arguments are provided in Section Using CHEMKIN from the Command Line Table 6 Command Line Argument Options for CHEMKIN Pre processors and Applications Application or Pre processor Program Name f F f Bl sl l 9 E c Default File Dos 5 File Flag Description Named i Input AJ A TO IJAITATATAITA TATA TA ATA xxxinp 0 Output A A A A A A A A A A A A A Xxx out d Data O O A
44. es of data in the file you will receive an warning message If you click OK to read the data in and the import utility encounters errors reading the specified format you will receive a message in the M essage Box and the data will not be imported If the format is read correctly the first two columns found in the file will be used to create a default plot 7 1 3 Export To give you more flexibility in analyzing and post processing your data you can export all of the data arrays currently stored in the Graphical Post Processor into a file of text columns The columns in the exported text files may be delimited by tabs commas or spaces Such formats can be easily imported into spreadsheet programs as well as other visualization and analysis software When you select the Export option from the File menu you will be asked to choose the delimiter for the exported data columns and then the name and location of the data file that will be written If there are any errors writing the file a message will appear in the M essage Box at the bottom of the Graphical Post Processor window 7 1 4 Print Any plot generated on your screen can be printed to a color or black and white printer using the Print utility This requires that you already have a print driver installed and a default printer set on your computer You can also print to a Postscript file by selecting the file option on the printer dialog 7 1 5 Preferences As de
45. g the sub components or utilities of the CHEMKIN Collection This mode requires a much higher level of modeling expertise but offers more flexibility in describing a specific system of nterest to you Table 2 presents a brief description of the utilities Problem Solving with the CHEMKIN Collection Table 2 CHEMKIN Utilities and Supporting Databases CHEMKIN Utility Database Brief Description of the CHEMKIN Utility Database CHEMKIN Library of analysis tools for gas phase chemical and plasma kinetics SURFACE CHEMKIN Library of analysis tools for chemical kinetics at gas solid interfaces Thermodynamic Property Temperature variation of species enthalpy specific heat and entropy Database TRANSPORT Library of tools for evaluation of multi component transport properties TRANSPORT Property Database Molecular properties used in calculating transport properties TWOPNT Algorithms for solution of two point boundary value problems Each of the Application and Utility manuals describe in much more details how to build or extend the capabilities of the existing programs 5 2 STEPS IN USING CHEMKIN 3 6 There are six basic steps involved in using CHEMKIN to solve a typical chemical process modeling problem Depending on the particular Application some of the steps are not required these are indicated by around the step 1 Prepare the chemistry input file s Gas phase chemistry Surface
46. he program will attempt to read the data on the file If there are any difficulties reading the file a message will appear in the M essage Box at the bottom of the Graphical Post Processor window As described in Section Ba when you open a new binary solution file the program will either open a Data Selection window or will directly create a default plot from the data that was read The Data Selection window is opened whenever there are more than 20 variables in the solution or when there is more than one solution sub set Hints When reading in anew save bin file you will be prompted to keep or clear existing data sets in the Graphical Post Processor Keeping more than one solution data set open in the Post processor allows you to plot one solution against another n Introduction to the CHEMKIN Graphical Post Processor 7 1 2 Import You can import x y data from plain text files into the Graphical Post Processor using the Import option in the File menu The import utility expects to find columns of data delimited by tabs commas or spaces Selecting the Import option opens a dialog box where you can choose the delimiter for the columns in the file the number of header lines to skip before reading the data and whether or not to read the first line after the skipped lines as character string labels for the columns If your selections do not appear to agree with the format of the first couple of lin
47. ication User Interface click Post Process now As the post processor starts up it will look for a solution file save bin in the Output Directory indicated in the A pplication User Interface or in the user Preferences see Section for more information on setting Preferences Note If a valid save bin fileis not found a sample plot sine cosine will be displayed For the SPIN sample problem the solution file includes both the solution data itself as well as sensitivity data for the gas phase reactions the surface reactions and the heat of formation of species The Data Selection window shown inEigure 5 allows you to select which solution components will be imported for plotting purposes Installation and Quick Start E Select Arrays to Import to Plotting Package 1 S 0 u ti 0 n S e ts Choose Spin Solution Sets to Import available for M soLurion_1 vs_DISTANCE_FROM_SUESTRATE p l 0 tt j n g P Gas Reaction_Sensitivity_for_SOLUTION_1_YS_DISTANCE_FROM_SUBSTRATE utface_Reaction_Sensitivity_for SOLUTION_1_VS_DISTANCE_FROM_SUBSTRATE T Heat of Formation_Sensitivity_for SOLUTION_1_VS_DISTANCE_FROM_SUBSTRATE 2 Species fraction or S e ns i ti vi ty by Fractions filter options BE a Minimum Choose Subsets of Data to Import 3 Selection of plot variables by value or by species name v 4 Plot results Figure 5 Data Selection window for importing data from the SPIN sample into the Graphical Post Pro
48. ights fitness or merchantability or fitness for a particular purpose even If Reaction Design has been informed of such purpose Furthermore Reaction Design does not warrant guarantee or make any representations regarding the use or the results of the use of the software or documentation in terms of correctness accuracy reliability or otherwise No agent of Reaction Design is authorized to alter or exceed the warranty obligations of Reaction Design as set forth herein Any liability of Reaction Design its officers agents or employees with respect to the software or the performance thereof under any warranty contract negligence strict liability vicarious liability or other theory will be limited exclusively to product replacement or if replacement is inadequate as a remedy or i ew Design s opinion impractical to a credit of amounts paid to Reaction Design for the license of the software Literature Citation for the CHEMKIN Collection The CHEMKIN Collection Release 3 6 should be cited as R J Kee F M Rupley J A Miller M E Coltrin J F Grcar E Meeks H K Moffat A E Lutz G Dixon Lewis M D Smooke J Warnatz G H Evans R S Larson R E Mitchell L R Petzold W C Reynolds M Caracotsios W E Stewart P Glarborg C Wang and O Adigun CHEMKIN Collection Release 3 6 Reaction Design Inc San Diego CA 2000 Reaction Design cautions that some of the material in this manual may be out of date Up
49. ing gt Request A New CHEMKIN License The ReguestLicense utility should open a dialog box 2 From the initial dialog box choose Get a New License and click OK 3 Inthe GetA License dialogue box fill in your Personal Information 4 Choose one of the following a Email Info To email the information gathered to Reaction Design b Web Form To post the information gathered via a web browser c Save Tosavethe information gathered to a file to be retrieved later Usethis if your computer is not connected to the internet The information is saved as c chemkin36 licenses request txt Email the contents of this file to CHEMKIN ReactionDesign com Upon receipt of your computer information Reaction Design will generate a set of license keys specific to your computer and to the selection of CHEMKIN modules that you have purchased These license keys will be sent to you by email The next two sections describe how to install the license keys on your PC If you have purchased a Node locked license follow the instructions in Section B26 if you have purchased a Network license proceed to Sectionl2 2 7 a Installation and Quick Start 3 2 6 Installing a Node locked or DEMO License Once you have received an email with license keys from Reaction Design you will need to place the license keys in the correct location e f the license file arrives as an email attachment simply save the a
50. ion in the File menu A file browser allows you to select the previously created Session File By default you will be prompted to save a session file every time you quit the Application User Interface or when you change from one Application to another This prompting can be disabled in the Preferences menu Hint When you recover a Session File you should be in the same A pplication User Interface panel e g SPIN as you were when you created the Session File Introduction to the CHEMKIN Application User Interface 83 Preference Settings xi Working Directory 1 Default working Eschenkin3 isampes Browse rio d i re cto ri es fo r Thermodynamics Database Directory input output EEEN Transport Database Directory and data files Browse Info Dptions for Launching CHEMKIN Programs C Always Overwrite local therm dat or tran dat Prompt before overwriting local files Always Provide default input output filenames 2 Op tions for C Do not provide default filenames ru nni n g CHEMKIN Set output directory equal to input directory A lica tio ns C Allow separate specification of output directory p p Prompt to save session on exit 3 T e xt e d to r fo r Do not prompt to save session viewing or Other User Preferences editing files Text Editor Command Test Info 4 Limit arrays Maximum Arrays in Post Processor 100 to i mprove 5 Units for Species Units in Post Proces
51. ion to the CHEMKIN Graphical Post Processor 4 Chemkin Post Processor Release 3 6 OF ES File View Plot Imported Data 2000 PREMIX Solution My Temperature Data 1500 Temperature K 1000 Distance cm Importing 22 Data Arrays after applying selections Reading import data from file File was read successfully Creating a default plot from the first two data arrays Go to the Plot menu to choose arrays to plot Double click items to change plot properties Figure 16 Comparison Plot of PREMIX Solution and Imported Data 7 6 UNITS OF SOLUTION VARIABLES The binary solution files save bin produced by the CHEMKIN Applications include values for solution variables e g velocities temperatures pressure and species fractions which have physical units eg cm s K dyne cm2 and mole fractions In some cases the variable names assigned to the arrays indicate the units e g a variable labeled Pressure In_Torr would indicate that the date has the units of Torr instead of the default In all other cases you can assume that the units are the standard units for the cgs system centimeters grams seconds Table5 below indicates the cgs units for some of the common solution variables Introduction to the CHEMKIN Graphical Post Processor Table 5 CGS Units for Common Solution Variables Variable CGS Units Time S Distance cm Velocity cm s Area cm Pre
52. ist of available platforms and enter a corresponding number eg 1 for Compaq Alpha Typethe number and lt RETURN gt 5 Verify all the information entered thus far before installing the CHEMKIN software If the information is correct type y and lt RETURN gt eT Installation and Quick Start 6 Install the files The script will copy compressed tar files from the CD ROM to your hard disk uncompress and untar them into the Destination Location and then delete the tar files When the installation is complete information on setting environment variables needed to run CHEMKIN are displayed on your screen using the UNIX more utility These instructions are also given below and in Section 3 3 3 Setting the CHEMKIN_ DIR Environment Variable The UNIX version of the CHEMKIN software requires you to set an environment variable that points to the top level directory where CHEMKIN was installed Although you could set the environment variables locally in a UNIX shell every time you run CHEMKIN we recommend that you instead include the environment settings in your cshrc for C shell users or your profile for K shell users file which will result in the variables being set automatically every time you open a new shell This section gives you detailed instructions for modifying these start up files The following instructions assume that you have installed CHEMKIN in the directory HOME such that the top le
53. ite D 209 San Diego CA 92121 2758 858 550 1920 telephone 858 550 1925 fax infoGReaction Design com email www ReactionDesign com CHEMKIN Distributor in Japan Best Systems 2 1 6 Sengen Tsukuba Ibaraki 305 0047 J apan 81 298 60 7080 telephone 81 298 60 7081 fax wta bestsystems co jp email CHEMKIN Distributor in Korea Reaction Engineering Korea 1404 DongA officetel 538 8 BongM yung dong Y uSung ku Taejon KOREA 82 42 828 7741 telephone 82 42 828 7742 fax smpark RxnEng co kr email www RxnEng co kr a a
54. n 1 CHEMKIN 3 6 Welcome to the CHEMKIN Collection Release 3 6 Startup Panel Premix Senkin RDO REACTION DESIGN Select an Application to Begin Aurora Cies Equi Oppdit Pa Shock zw 2 Application Panel 3 Chemistry Input Data EA chem inp Notepad File Edit Search Help ELEMENTS H N SI F SPECIES EA surf inp Notepad H2 H N2 N NH NH2 File Edit Search Help HF F SIF4 SIF3 SMaTERIAL TEST1 NH3 SITE SI3N4 SDEN 4 1683E 9 END HN_SIF S 2 F3SI_NH2 S 2 F2SINH S 2 THERMO H2NFSINH S 2 HN FSINH 2 S 4 ST HN_NH2 S 2 0 26506014E 01 enp B 53437054E 05 BULK SI D 2 066 0 32833177E 08 BULK N D 1 374 SIF2 END 0 61424704E 01 ITHERHO ALL 0 77448422E 05 399 8 45795536E 98 lyn SIF S SIF 0 24753989E 01 0 0 41200666E 01 9 81255620E 03 0 0 97593603E 08 0 600 1685 J 3 67N 1H 88112187E 63 6 12188747E 62 6 2727938 6E 11 6 1SI 1F 4S 20939481E 06 O 84197538E 66 6 52486288E 63 6 6 9759360 5 F3S1_NH2 S oe Eat Seach Help 6 2475398 COMP 16 8 2 3684E 3 4 Application ini specific SIF4 0 14286 NH3 6 85714 SIF4 6 123 Input NH3 0 8547 HF 6 62231 HN_SIF S 6 2511E 02 HN_NH2 S 8 915873 Parameters 5 CHEMKIN Graphical Post processor 08 JHN_NH2 S J3 67N 2H 3SI GF S 300 089 SIF3NH2 8 24753989E 01 0 88112187E 03 0 20939481E 06_0 42757185 Databases 0 12109636E 02 9 8125562 FE
55. n the Thermodynamic Database and Transport manuals These data were originally supplied to Reaction Design by Sandia Whilethe original data has not been officially updated Reaction Design continues to assemble information for additional species that will be added to future releases If you are unable to locate certain species in the Thermodynamic or Transport databases there are several other sources for developing the needed information including 1 Original Sources These are organizations that generate or critically evaluate data One of the most important is the National Institute of Standards and Technology NIST 2 Secondary and Tertiary Sources These are compilations of data from original sources and are often published in handbooks and journals For chemical kinetics a good starting point is the J Physical and Chemical Reference Data 3 Physical Property Estimation M ethods These are methods that can be used to evaluate thermo physical property information A classical example is the book by Benson 1976 Thermochemical Kinetics M ethods for the Estimation of Thermochemical Data and Rate Parameters Second Edition John Wiley Sons Inc New York 4 Web Sites The Reaction Design web site contains links to many different sources of thermochemical and transport property information Many other sources of data are described in Maizell 1998 How to Find Chemical Information A guide for Practicing Chemists Educators and Stud
56. n to run very large problems e g problems that involve more than 100 species gt A valid license file for the CHEMKIN software 5 Access to the documentation for the applications that you intend to run To use CHEMKIN you should be familiar with the basics of the operating system on your computer You should know how to use the mouse how to use menus manage files and how to enter text If you are unsure about any of these techniques we recommend that you consult the documentation that came with your computer Installation and Quick Start 3 Installation and Quick Start 3 1 OVERVIEW OF THE INSTALLATION PROCESS Installation of the CHEMKIN Collection involves three basic steps 1 Install the software from the CD ROM or web download 2 Obtain and install a CHEMKIN license file from Reaction Design 3 Run one or more of the samples problems to make sure that the software is installed correctly Each of these steps are described in more detail in the following sections The instructions are divided according to platform Sectional describes installation procedures for all Windows based PCs while Section B 3ldescribes installation procedures for all UNIX platforms 3 2 PC INSTALLATION AND LICENSING 3 2 1 Running the Setup Program To install CHEMKIN on your Win32 computer Windows NT 95 98 or 2000 perform the following steps 1 Insert the CHEMKIN distribution CD ROM into your CD ROM drive After a short del
57. n to the CHEMKIN Collection 4 2 OVERVIEW OF CHEMKIN The CHEMKIN software architecture represents a modular approach that separates problem specific information from problem independent software For a reacting flow simulation illustrates this approach The Application represents the general model description independent of what chemical species are included in a specific problem The general model description typically includes conservation equations for mass momentum energy and species The upper ovals in contain the input data that make the problem specific i e species identity species properties reaction paths and reaction rates The CHEMKIN software utilities provide the interface between this problem specific information and the problem independent Application The Application may itself be broken down into modules that perform different functions such as residual evaluation matrix manipulation solution printing or post processing Additional problem specific information that is non chemical may also be input directly by the user such as reactor pressure or inlet flow rate Gas Phase Chemistry Thermochemistry Input Transport Properties Input Surface Bulk Phase Chemistry Thermochemistry Input CHEMKIN SURFACE CHEMKIN TRANSPORT Gas Phase Utilities Utilities Utilities Application CHEMKIN Input Application Post processing Figure 9 Illustration of the CHEMKIN modular approach to
58. n to the aurora out file the AURORA program creates a binary solution file called save bin This file is required by the CHEMKIN Graphical Post Processor as well as the FORTRAN post processor described below You should always check for errors by reviewing the contents of aurora out before proceeding Using CHEMKIN from the Command Line 4 RuntheFORTRAN Post Processor for AURORA called AURORA_POST Windows PC bin aurora_post lt aurora_post inp gt aurora_post out UNIX bin aurora_post lt aurora_post inp gt aurora_post out In the above commands the lt and gt are used to redirect standard input and output respectively from and to the specified files The AURORA_POST program reads the binary solution file save bin In addition to the aurora_post out output file which contains diagnostics information the post processor creates one or more files named csv where the is a prefix determined by the input in the aurora_post inp file These files contain rows of comma separated values representing the AURORA solution results such as species mass fractions In this particular sample the number of rows is determined by the number of continuations keyword CNTN included in the AURORA input file For transient problems the number of rows will be the number of time steps General Note All of the Applications in the CHEMKIN Release 3 6 have sample FORTRAN post processors The release includ
59. nstalled with CHEMKIN describe the installation directory structure and the sample problems available for each Application You can view the HTML files using any internet browser such as Internet Explorer or Netscape Navigator The best method for getting started with the online documentation depends on your platform Windows PC In this case the install program will have placed short cuts to the HTML pages and to the PDF documents in your desktop Start menu Selecting a PDF document from the Start menu is illustrated in Eigure 17below fE CHEMKIN Collection 3 6 gt f5 Documentation 7 La Licensing E CHEMKIN CHEMKIN Collection 3 6 T CRESLAF CHEMKIN Post processor 3 8 EQUIL HTML Documentation E Getting Started 2 Release Notes E OPPDIF LBL n E PREMIX 3 E SENKIN E E SHOCK Ed E SPIN E SURFACE CHEMKIN Figure 17 Locating the CHEMKIN user manual PDFs and the HTML Documentation from the Windows Desktop Start menu on a PC UNIX All of the PDF documents are located in SHOME chemkin36 docs The top level of the HTML based online documentation is HOME chemkin36 index html Assuming that you have the executable for Adobe Acrobat Reader in your path you may type acroread getting_started pdf lt RETURN gt a Getting Help and Support to open a PDF of this document in the Acrobat Reader Alternatively most web browsers include a plug in for Acrobat Reader so that
60. nue 7 Choose the short cut labels for your Start gt Programs menu Modifying the settings here changes the way the short cuts are organized in your Programs menu Click Next to continue At this point the Setup program will begin installing files on your computer s hard disk 8 After the files have been installed successfully the setup dialog will ask you to reboot your computer Choose Yes to allow the program to reboot or No to reboot manually later The reboot step is necessary to register a default license file location in your system registry 3 2 2 Modifying your Path We recommend that you modify your path variable to include the c chemkin36 bin directory particularly if you plan to run from the command line rather than using the Application User Interface The following steps will add c chemkin36 bin to your path Note that the instructions are different for Windows NT and Windows 2000 than for Windows 95 and Windows 98 operating systems Windows NT or Windows 2000 1 Right click on your computer icon on your desktop and choose Properties from the system menu 2 NT Select the Environment tab 2000 Select the Advanced tab Select Environment Variables 3 NT Under the User Variables for lt your user name gt browse for and select the path 2000 Under the User Variables for lt your user name gt browse for and select the PATH an
61. of industrial and academic users worldwide Reaction Design was founded in 1995 to provide software simulation and modeling tools to help process engineers create more efficient and environmentally friendly manufacturing processes The company is committed to the ongoing development of a comprehensive and easy to use set of software simulation tools that incorporate both chemical reaction and transport models Reaction Design engineers can also provide consulting services and software based solutions to the customer s specific chemical process problems These software products and consulting services help industrial customers develop better products at a lower cost and with a smaller impact on the environment Reaction Design focuses its development consulting and marketing efforts on four chemistry intensive areas Combustion Process heat and power generation incinerators jet and automotive engines gas turbines and fuel design Chemical Processing Chemical and pharmaceutical oil refining paper high performance materials corrosion and lubrication food flavors and fragrances Microelectronics Integrated circuit manufacturing semiconductor processing equipment and reactive precursors protective and optical coatings Environment Protection Pollutant treatment and atmospheric chemistry More information about Reaction Design products and services is available through our web site at the address www ReactionDesign com Introductio
62. or IP Address e g 192 168 0 1 of the Network License Server b On the DAEMON line verify that the PATH to reaction is correct the default location is SHOME chemkin36 licenses reaction 3 Start the Flexlm License M anager Imgrd WARNING DO NOT RUN AS ROOT a cd HOME chemkin36 licenses b Type using full path names to files lmgrd c SHOME chemkin36 licenses chemkin lic 1 SHOME chemkin36 licenses chemkin 1log c Confirm that the daemon is actually running using the following command The command should show a Imgrd process in the returned list ps ef grep lmgrd If the daemon 1mgra is not listed check your log file for errors e g chemkin log If you need further assistance send email to support ReactionDesign com On each Network Client 1 Place a copy of the modified Network license file in the licenses sub directory of the client CHEMKIN 3 6 installation by default this will be Windows PC Client c chemkin36 licenses chemkin lic UNIX Client SHOME chemkin36 licenses chemkin lic 2 Now the dient will be able to check out a license through the Server daemon You are now ready to run CHEMKIN Skip the following sections and go directly to Section Bal a Installation and Quick Start 3 4 RUNNING THE SAMPLE PROBLEMS Once CHEMKIN 3 6 and an appropriate license have been installed you can launch the CHEMKIN Application U ser Interface and
63. ores the information in arrays and returns these storage arrays to the Application for use in subsequent calls to other library routines The CHEMKIN Gas phase Library contains routines that provide information about the size of the chemistry set information about the elements species and reactions values of physical constants equation of state calculations and units conversions thermodynamic properties calculations of chemical production rates and reaction equilibrium constants The SURFACE CHEMKIN Library contains routines that perform similar functions for the surface chemistry set The TRANSPORT Library contains routines that evaluate gas phase species and gas mixture transport properties including ordinary diffusion coefficients thermal diffusion coefficients thermal conductivities and viscosities The transport properties can be evaluated using either mixtureaveraged or multicomponent formulations Currently the CHEMKIN Collection includes databases of fundamental species data for calculation of transport and thermodynamics properties Details on the species data available can be found in the Thermodynamic Data and TRANSPORT manuals Users may also augment or replace database entries by providing their own sets of data We have compiled a list of journal articles and other publications that have referenced CHEMKIN Collection software since 1985 These citations may be useful in discovering how other people are using the CHEMKIN Collection
64. pecies Units in Post Processor Mole Fractions Mass Fractions Save Cancel Figure 12 Selection of Preferences from the File pull down menu Introduction to the CHEMKIN Application User Interface 6 4 1 Preferences The Preferences option provides you with some control over the settings for the CHEMKIN Application U ser Interface as well as the settings for the CHEMKIN Graphical P ost P rocessor The Preferences selection panel is shown in Note For a few of the preference options you will need to restart the CHEMKIN Application U ser Interface or the CHEMKIN Graphical P ost P rocessor before the changes take effect Hints If the path to the directory containing your Editor program is contained in your environment path then only the edit command must be entered in the Preferences Editor box for example wordpad on Windows If not then you must include the full directory path to the editor program for the editor command to work properly for example c Program Files Accessories wordpad 6 4 2 Saving and Restoring Sessions Once you have set up a problem in the Applications User Interface panel you can save your directory filename and database settings using the Save Session option in the File menu A dialog will prompt you for a filename and a directory location for the Session File A previous session s settings can be recovered by selecting the Recover Session opt
65. rocessors and the SPIN Application Note for Windows On PCs CHEMKIN 3 6 first creates MS DOS prompt windows to run each of the CHEMKIN programs You will see this sequence of windows flash on the screen as programs execute These events are normal a Installation and Quick Start To view the results of the SPIN run you may look at the output files using the View buttons See No 5 in Eigure 4 You may also wish to view the results graphically The next section describes the use of the CHEMKIN Graphical P ost P rocessor 3 4 3 Launching the CHEMKIN Graphical Post Processor From the Application User Interface you can start the CHEM KIN Graphical P ost P rocessor by simply clicking on the Post Process button See No 7 in Figure You can also launch the Graphical Post Processor independently of the A pplication User Interface as follows Windows PC From the Windows desktop go to Start gt Programs gt CHEMKIN Collection 3 6 and select CHEMKIN Post processor to launch the Graphical Post Processor UNIX If you set your path variable as instructed in Section Ed then you can open a UNIX shell and simply type chemkin_post lt RETURN gt to launch the Graphical Post Processor If you did not add the CHEMKIN bin directory to your path you will have to include the full path to that directory before chemkin_post in the above command From the Appl
66. s SPIN includes homogenous gas phase and heterogeneous gas surface kinetics with sensitivity analysis SURFTHERM A program for analyzing thermochemical and kinetic data in gas surface chemical reaction mechanisms There are several advantages of the modular approach to chemically reacting flow simulations One is that a user may mix and match Applications and chemistry descriptions Users who are interested in the determination of dominant reaction mechanisms for example are free from having to repeatedly develop computational tools with large systems of chemical reactions The CHEMKIN input file standard also facilitates communication and sharing of reaction sets between researchers An analyst who must a Introduction to the CHEMKIN Collection perform calculations for several different chemical mixtures is free from concern over software programming This also leads to more robust software that is applied to a wide variety of problems 4 5 CONTENTS OF THE CHEMKIN COLLECTION 3 6 PACKAGES CHEMKIN can be purchased in several different packages tailored to the needs of individual customers The following is a brief description of the packages that are currently available Full Package Utility Set CHEMKIN Interpreter and Gas Phase Subroutine Library SURFACE CHEMKIN Interpreter and Subroutine Library Thermodynamic Database TRANSPORT Pre processor and Database TWOPNT and EQUIL Applications AU
67. scribed in Chapter Section 6 4 1 the Preferences option provides you with some control over the settings for the CHEMKIN Application User Interface as well as the settings for the CHEMKIN Graphical Post Processor The main setting for the CHEMKIN Graphical Post Processor is a choice of whether the species composition data are imported from CHEMKIN solution files as mole fractions or mass fractions The default is to convert the data to mole fractions Note if you change the settings in the Preferences dialog you will need to restart the CHEMKIN Graphical Post Processor before the changes take effect n Introduction to the CHEMKIN Graphical Post Processor 7 2 THE View PuLL DowN MENU Two options are available from the View pull down menu Show Hide Legend and Show Hide Title These options allow you show the Plot Title or Legend if you have previously selected to Hide them in the Plot Title or Legend Attributes Dialog Alternatively if you have previously selected to Show the Plot Title or Legend the default you can use the View menu to Hide these items 7 3 THE PLOT PULL DOWN MENU Although we plan to have more plot options in future CHEMKIN releases the current release only allows creation of X Y plots Choosing the X Y Plot option in the Plot menu opens a window from which you can select the data arrays to plot as X horizontal axis or Y vertic
68. se Distance is typically the first array To plot a different set of variables use the Plot pull down menu and choose XY Plot This will give you a menu of the available arrays as shown in To generate a new plot leavethe X variable the same but select the other two velocity components from the list of available arrays as shown in Installation and Quick Start Use the pull down menu to select Xand Y variables for plotting 4 Chemkin Post Frocessor Release 3 6 File View 4 X Y Plot Selection Select tha Data Arrays to Plot 20 a Y Solution Data E 40 o Distance_ cm gt 9 Axial Velocity cms 60 2 C VV Radial Velocity_ over_R_ 1 s si o i w 80 E C gt Temperature_ K 400 C I Pressure_Eigenvalue_ g cm2 s C Aa 0 E Es TT N2 E J N Open a solution file and then c F This area will display informati The file is a valid Spin Solutio Found 23 Data Arrays i Importing 23 Data Array OK Cancel Figure 7 X Y Plot Selection menu for the SPIN sample in the Graphical Post Processor You can now change the look of the plot by double clicking on the X axis the Y axis the Plot Title or the Legend and adjusting the settings in the properties panels You can also drag and drop the Plot Title or the Legend for more optimal placement Eigure 8 shows the results of changing some of the settings for the new velocity plot This concludes the Quick Start
69. sor e Melo Aci pl 0 ttin g species fractions in C Mass Fractions speed plotting Save Cancel Figure 13 The Preferences selection panel for the A pplication User Interface and for the G raphical Post Processor Introduction to the CHEMKIN Graphical Post Processor 7 The CHEMKIN Graphical Post Processor This Section provides a more complete description of the elements of the CHEMKIN Graphical Post Processor The information here includes descriptions of menus and buttons as well as quick reference Hints on program features We recommend that you first read through sectionk3 41so that you are familiar with starting the Graphical Post Processor and you are sure that your software is installed correctly 1 1 THE FILE PULL DOWN MENU The File pull down menu is located at the left hand end of the menu bar that runs across the top of the Graphical Post Processor window There are six operations available in CHEMKIN Release 3 6 Open Print Import Export Preferences and Quit The Quit option simply exits the Graphical Post Processor The other five options are discussed below 7 1 1 Open The O pen option allows you to open a new CHEMKIN binary solution file which the program expects to have a bin suffix Selecting the O pen option puts you in a file browser on your computer where you can choose an existing binary solution file Once the file is selected t
70. ssumi ng that the Server is a PC 2 Editthe license file using your text editor of choice a Changethetext servername in the line SERVER servername to the name e g MYCOMPUTER or IP Address e g 192 168 0 1 of the Network License Server b On the DAEMON line verify that the PATH to reaction exe is correct the default location is c chemkin36 licenses reaction exe n Installation and Quick Start 3 Launch LMTOOLS by selecting with your mouse from the Start gt Programs Menu Click on Start gt Programs gt CHEMKIN Collection 3 6 gt Licensing gt Manage CHEM KIN Licenses This should start the LMTOOLS utility window a Click on the Configuration using Services option radio button b Click on Configure Services tab c Browsefor thelocation of Imgrd exe With default installation this will be c chemkin36 licenses lmgrd exe d Browse for thelicense file location This will be the location used in Step 1 above e Itis recommended that you keep a log file In the log path type in c chemkin36 licenses debug log f Check the boxes Use Services NT and Start server at Power Up g Press the Save Service button and click Yes to save the settings h Select the Start Stop Reread tab i Click Start to start the daemon service on the Server j Choose Exit from the File pull down menu On each Network
71. ssure dyne cm Density g cm3 Temperature K Mass flow rate g s Volume flow rate cm s Deposition Etch Rate mole cm2 s Molecular weight g mole Species Fraction Determined see Section user Preferences For variables not listed in Table 5 see the specific A pplication user manual for information about units of Using CHEMKIN from the Command Line 8 Using CHEMKIN from the Command Line We recognize that there will always be some users who prefer to run CHEMKIN by typing commands from a command line in a MS DOS prompt or a UNIX shell for example rather than using the CHEMKIN Application User Interface Also if you are writing your own applications or your own post processing routines you will need to be familiar with running CHEMKIN from a command line This section describes the steps for running a sample problem the makefiles and build scripts available in the CHEMKIN distribution as well as the FORTRAN post processors that are available as templates for writing your own post processing routines For most uses of command line programming you will need to have a FORTRAN compiler installed on your platform For Windows PC users the required compiler is Digital Visual Fortran version 5 0D or later Note for Windows To open an MS DOS promptin Windows go to your Start menu select Programs and then select MS DOS Prompt Windows or Command Prompt Windows NT 8 1 RUNNING THE CHEMKIN SAMPLE PROBLEMS
72. systems containing ideal gas mixtures or ideal solutions of gases and liquids Introduction to the CHEMKIN Collection 4 4 CHEMKIN APPLICATIONS The following are brief descriptions of the A pplications available in the CHEMKIN Collection AURORA A program for predicting the time dependent or steady state properties of a well mixed or perfectly stirred reactor for thermal or plasma chemical systems AURORA allows inclusion of surface chemistry on multiple materials in the reactor and optionally performs time dependent sensitivity analysis of solution results CRESLAF A program for modeling laminar chemically reacting boundary layer flow in cylindrical or planar channels Surface chemistry on the inner walls of the channel may be included OPPDIF A program for modeling opposed flow diffusion flames OPPDIF includes homogenous gas phase kinetics with sensitivity analysis PLUG A program for the analysis of plug flow reactors with gas phase and surface chemistry PREMIX A program for modeling steady laminar one dimensional pre mixed flames PREMIX includes homogenous gas phase kinetics with sensitivity analysis SENKIN A program for predicting the time evolution of homogenous gas phase kinetics with sensitivity analysis SHOCK A program for predicting chemical behavior behind incident and reflected shock waves SPIN A program for modeling one dimensional rotating disk or stagnation flow chemical vapor deposition reactor
73. ttachment as a file named chemkin lic in the licenses sub folder of your CHEMKIN installation e g save as o chemkin36 licenses chemkin lic e f the license keys are embedded in the email text simply cut and paste this information into an empty text file using your favorite editor eg Notepad Save this file as co chemkin36 licenses chemkin lic Be sure that N otepad does not inadvertently add an extra txt extension onto the end of the filename To view the file extension you can open an MS DOS Prompt change directories to the c chemkin36 licenses folder and type DIR the full file name of the license file should be listed You are now ready to run CHEMKIN Skip the following sections and go directly to Section Bal 3 2 7 Installing a Network Simultaneous Active User License In network licensing more than one user may be running CHEMKIN Applications by accessing a centrally located license file that resides on a Network License Server The license allows one or more simultaneous active users to run CHEMKIN Applications Clients of the Network License Server should have their own local installation of CHEMKIN but obtain a license from the Server while the CHEMKIN Application is running The instructions here describe what needs to be done on both the Network License Server and on the Client machines On the Network License Server 1 Install the license as described in Section E gt 6l a
74. u can run all of the needed preprocessors and the Application sequentially by clicking on the run All button 4 Chemkin Collection Release 3 6 x File Application Input Files Directories Bias Gas Chemistry Browse Edit Browse View Surface Chemistry Browse Edit Browse View Transport Browse Edit Browse View Spin Browse Edit Browse View Databases Thermodynamics C chemkin36 data therm dat Browse View Transport C chemkin36 data tran dat Browse View Select the needed input files as Quit Figure 3 The SPIN Application User Interface a Installation and Quick Start ATRAS 1 Application Fie_Appicaton graphic 4 Output files 2 Input files for salia H 5 Buttons the Application Nemo sel Doa llo ne vis rg for Surface Chemistry _Browse Ea Browse View Tono JE wowee ea flra Bone ven program e ee 3 Thermodynamic Cir and transport property files 6 Informational 7 Buttons for creating a messages plot or exiting Figure 4 TheSpin Application User Interface with annotations Click the run All button now Messages that describe the progress of the executing programs should appear in the Message Box See No 6 in Eigure al If the CHEMKIN installation was successful and the License File has been installed correctly the messages should report successful completion for the three pre p
75. ur profile for Bourne or Korn shell users with the following added lines C shell set path path SHOME chemkin36 bin K shell PATH SPATH SHOME chemkin36 bin export PATH Note if you installed CHEMKIN in a different directory than HOME you will need to replace the actual full path in the above commands 3 3 5 UNIX Licensing Overview You must obtain and install a set of license keys in order to run the CHEMKIN Collection software This section provides instructions on how to obtain and install a Reaction Design license file for the CHEMKIN Collection once you have purchased the software For purchasing information contact by email CHEMKIN ReactionDesign com Assumptions We assume the following for purposes of providing instructions on obtaining and installing a license on a UNIX workstation 1 You havealready installed CHEMKIN Release 3 6 on your computer 2 The default installation directory for your UNIX workstation is SHOME chemkin36 If you have installed in a different location please make the necessary replacements in the instructions that follow Required Tasks 1 Request a license from Reaction Design providing information about your computer 2 Install the license received from Reaction Design Nn Installation and Quick Start 3 3 6 Request a License from Reaction Design Once you have purchased a license you will be asked to provide the HOSTID for the machin
76. vel CHEMKIN directory is SHOME chemkin36 If you have installed into a different location or if the SHOME environment variable is not set for your user account you will need to replace SHOME in the following instructions with the actual absolute path 1 Modify your cshrc file for C shell users or your profile file for K shell users to include the environment variable CHEMKIN_DIR The command s that need to be added are shown below for thetwo shell environments C shell setenv CHEMKIN DIR SHOME chemkin36 K shell CHEMKIN_DIR SHOME chemkin36 export CHEMKIN_DIR 2 To verify that the CHEMKIN_DTR is set correctly open a new shell and type echo CHEMKIN_DIR This should result in an echo of the directory path to the top level chemkin36 directory If not verify that you have performed step 1 correctly you may need to log out and log back in to your computer for the changes to take effect a Installation and Quick Start 3 3 4 Modifying your Path We recommend modifying your path variable to include the HOME chemkin36 bin directory or the equivalent if you installed elsewhere from s HomE This will simplify the commands that you need to type to start the CHEMKIN Application User Interface the CHEMKIN Graphical Post processor or to run programs from the command line The path variable can be modified in your login or cshrc files for C shell users or in yo
77. ynamics database files respectively The Extra Output 1 2 etc allow growth for additional output files At present the 1 covers last s for AURORA Idas bin for CRESLAF and flux out for SPIN a Using CHEMKIN from the Command Line You can then follow a similar procedure as when running the sample problems in the step by step mode but this time you will have to create your own input files For this discussion we will use SENKIN as the target Application The following are the steps for running SENKIN for your own problem 1 Create the input files that you want to use to describe your reactor and process conditions Use the text editor you are most comfortable with and save the files to your working directory See the Application and Utility user manuals for more guidance in creating the input data 2 Open aMS DOS Prompt or UNIX shell and change directories to this working directory 3 Run the necessary pre processors For the SENKIN Application you will only need to run the CHEMKIN Gas phase Interpreter In the example below we show how to run with your own thermodynamic database file located in your local directory You can then run the CHEMKIN Interpreter by typing the following assuming that you set your path as suggested above and have defined the chemistry in a file named mychem inp chem i mychem inp o mychem out d mytherm dat M ake sure check the mychem out file before proceeding
78. you can open a PDF directly from the web browser For example if you have Netscape installed on your computer and in your path then you could type netscape getting_started pdf lt RETURN gt to open the PDF from within Netscape Similarly you can use the web browser from the command line to open the top level index html for browsing the HTML documentation 9 2 FREQUENTLY ASKED QUESTIONS Reaction Design provides a set of answers to Frequently Asked Questions FA Qs that we have compiled through our interaction with customers The up to date list of FAQs is maintained in the Customer Support section of our website www ReactionDesign com 9 3 CONTACTING TECHNICAL SUPPORT Reaction Design is committed to the highest level of technical support If the answer to your question is not found in the Frequently Asked Questions FAQ section please email your question to SupportG ReactionDesign com You may also contact Reaction Design s Technical Support by Fax 858 550 1925 or by Phone 858 550 1920 If you call or send email you should include the following information in your support request 1 Your CHEMKIN License Number 2 Thenameand email address of the Licensee if different from yourself 3 Any input or output files for the problem you are running 4 Any pertinent error or informational messages you have received from the CHEMKIN software Reaction Design Main Office Reaction Design 6440 Lusk Boulevard Su

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Outline for &ldquo;Getting Started&rdquo; manual section on running CHEMKIN

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Outline for “Getting Started” manual section on running CHEMKIN