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chemkin 说明书.pdf
Getting Started with Chemkin
Table of Contents
List of Tables
List of Figures
Chapter 1: Introduction
1.1 About this Manual
1.2 Overview of the Chemkin Software
1.3 Setting Up a Problem with Chemkin
1.4 What’s New in Chemkin 4.1
1.5 All New Graphical Post-Processor
1.6 Project Diagramming Extensions
1.7 New Parameter Study Facility
1.8 (Optional) Particle Tracking Module
1.9 Reactor Model and Chemistry Option Extensions
1.10 Verifying Your Installation
Chapter 2: Using the Chemkin User Interface
2.1 Explore the Working Environment
2.1.1 Menu and Icon Bars
2.1.2 Tree / Palette View
2.1.2.1 Open Projects Tab
2.1.2.2 Models Tab
2.1.3 Working Area
2.1.3.1 Icon States in the Diagram View
2.1.3.2 Inlet and Outlet Connections for Open Flow Reactors
2.1.4 Explanation of Data Connections
2.1.5 Message Area
2.2 Open a Sample Project File
2.2.1 Diagram View
2.2.2 Pre-Processing
2.2.3 Cluster Properties
2.2.4 Reactor Properties
2.2.5 Inlet Properties
2.2.6 Solver Parameters
2.2.7 Output Control
2.2.8 Continuations
2.2.9 Run Model
2.2.10 Post-process the Solution
2.3 Create a New Multiple-reactor Cluster Project
2.3.1 Create a New Project
2.3.2 Create a Diagram for a Cluster of PSRs
2.3.2.1 Changing the Layout of Icons and Connections in Diagram View
2.3.3 Set the Working Directory and Chemistry Set
2.3.4 Customize Your Reactor Network Model
2.3.4.1 Rename Reactors and Inlets
2.3.5 Define the Cluster Parameters and Run the Model
2.3.6 Running the Post-Processor
2.3.7 Adding Selective Catalytic Reduction to the Thermal Cycle Diagram
2.3.8 Running the Post-Processor
2.4 Importing Chemkin 3.x Input Files
2.5 Archiving and Unarchiving Projects
2.6 Managing Preferences
2.6.1 General Settings
2.6.2 Model Settings
2.6.3 Unit Settings
2.6.4 File Extensions
2.6.5 Display Option Preferences
2.7 Managing Profiles
2.7.1 Create a New Profile
2.7.2 Edit an Existing Profile
2.7.3 Import Data to a Profile
2.7.4 Export Data from a Profile
2.8 File Extensions Used By Chemkin
2.9 Copying and Pasting Project Components
2.10 Mapping Reactor Models to Application Programs
2.11 Utilities and LPCVD Furnace Models
2.11.1 Chemistry Set Pre-processor
2.11.2 Upgrade Solution File
2.11.3 Export Solution to a Text File
2.11.4 Fitdat Utility for Fitting Polynomials to Thermodynamic Data
Chapter 3: Using the Parameter Study Facility
3.1 Properties Available for Use in the Parameter Study Facility
3.2 Setting up a Parameter Study
3.2.1 Opening a Parameter Study Dialog for Chemistry Properties
3.2.2 Opening a Parameter Study Dialog for Reactor Properties and Stream Properties
3.2.3 Opening a Parameter Study Dialog for Species-specific Properties
3.2.4 Setting up a Single Parameter Variation
3.2.5 Setting up Multiple Parameter Variations
3.3 Running Parameter Study
Chapter 4: Using the Command Line
4.1 Chemkin Windows Environment
4.1.1 Establish the Runtime Environment
4.1.2 Establish the Chemkin Variables
4.1.3 Run Chemkin Program Executables
4.2 Chemkin UNIX Environment
4.3 Running Chemkin Programs
4.3.1 Running A Sample Step by Step
4.3.2 Program Names for Reactor Models
4.3.3 Command Line Argument Options
4.4 Running the GetSolution Utility to Extract Solution Data
Chapter 5: Acquiring Chemical Data
5.1 Finding Chemical Reaction Mechanisms
5.2 Developing Chemical Reaction Mechanisms
5.2.1 Thermochemical Data
5.2.1.1 Fitdat Utility
5.2.2 Gas-Phase Chemistry
5.2.3 Surface Chemistry
5.2.4 Transport Data
Chapter 6: Getting Help and Support
6.1 Help Pages
6.2 Tool-tips
6.3 User Manuals
6.4 Frequently Asked Questions
6.5 Contacting Technical Support
Chapter 7: Reaction Design
Index
July 5, 2006 9:45 pm
Release
4.1
Getting Started with CHEMKIN
CHEMKIN® Software
RD0141-C01-000-002
June 2006
Licensing:
For licensing information, please contact Reaction Design at (858) 550-1920 (USA) or licensing@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 your CHEMKIN project archive, including 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.
Additional technical support hours may also be purchased. Please contact Reaction Design for the hourly rates.
Copyright:
Copyright© 2006 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:
CHEMKIN® and REACTION DESIGN® are registered trademarks of Reaction Design in the United States and other countries.
AURORA, CONP, CRESLAF, EQUIL, EQUILIB, KINetics, MODEL FUELS CONSORTIUM, OPPDIF, OVEND, PARAMETER STUDY FACILITY, PARTICLE TRACKING
MODULE, PASR, PLUG, PREMIX, SENKIN, SHOCK, SPIN, SURFACE CHEMKIN, SURFTHERM, TRANSPORT, TWAFER, TWOPNT are all trademarks of Reaction
Design or Sandia National Laboratories. All other trademarks are the property of their respective holders.
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 rights, 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 in Reaction Design’s opinion impractical, to a credit of amounts paid to Reaction Design
for the license of the software.
Literature Citation for CHEMKIN:
CHEMKIN 4.1 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, C. L. McLellan,
O. Adigun, W. G. Houf, C. P. Chou, S. F. Miller, P. Ho, P. D. Young, D. J. Young, D. W. Hodgson, M. V. Petrova, and K. V. Puduppakkam, CHEMKIN
Release 4.1, Reaction Design, San Diego, CA (2006).
Version 4.1
Contents
Table of Contents
1
2
Introduction................................................................................................................................................................13
About this Manual ........................................................................................................................................13
1.1
Overview of the CHEMKIN Software...........................................................................................................14
1.2
Setting Up a Problem with CHEMKIN .........................................................................................................18
1.3
What’s New in CHEMKIN 4.1 .......................................................................................................................19
1.4
All New Graphical Post-Processor............................................................................................................20
1.5
1.6
Project Diagramming Extensions ..............................................................................................................20
New Parameter Study Facility ...................................................................................................................21
1.7
(Optional) Particle Tracking Module .........................................................................................................22
1.8
Reactor Model and Chemistry Option Extensions..................................................................................22
1.9
1.10
Verifying Your Installation...........................................................................................................................23
2.2
Using the Chemkin User Interface .......................................................................................................................29
Explore the Working Environment ............................................................................................................29
2.1
2.1.1
Menu and Icon Bars...................................................................................................................30
Tree / Palette View.....................................................................................................................34
2.1.2
Working Area...............................................................................................................................35
2.1.3
Explanation of Data Connections.............................................................................................37
2.1.4
2.1.5
Message Area.............................................................................................................................38
Open a Sample Project File .......................................................................................................................39
Diagram View..............................................................................................................................39
2.2.1
Pre-Processing ...........................................................................................................................40
2.2.2
2.2.3
Cluster Properties.......................................................................................................................41
Reactor Properties .....................................................................................................................42
2.2.4
Inlet Properties............................................................................................................................42
2.2.5
Solver Parameters......................................................................................................................43
2.2.6
Output Control.............................................................................................................................44
2.2.7
2.2.8
Continuations ..............................................................................................................................45
Run Model ...................................................................................................................................48
2.2.9
2.2.10
Post-process the Solution .........................................................................................................48
Create a New Multiple-reactor Cluster Project........................................................................................50
2.3.1
Create a New Project.................................................................................................................50
Create a Diagram for a Cluster of PSRs.................................................................................51
2.3.2
Set the Working Directory and Chemistry Set .......................................................................55
2.3.3
Customize Your Reactor Network Model ...............................................................................59
2.3.4
2.3.5
Define the Cluster Parameters and Run the Model ..............................................................61
Running the Post-Processor.....................................................................................................70
2.3.6
2.3.7
Adding Selective Catalytic Reduction to the Thermal Cycle Diagram ...............................71
2.3
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© 2006 Reaction Design
Version 4.1
Table of Contents
2.4
2.5
2.6
2.7
2.8
2.9
2.10
2.11
Running the Post-Processor.....................................................................................................74
2.3.8
Importing CHEMKIN 3.x Input Files.............................................................................................................75
Archiving and Unarchiving Projects ..........................................................................................................76
Managing Preferences................................................................................................................................78
General Settings.........................................................................................................................78
2.6.1
2.6.2
Model Settings ............................................................................................................................80
Unit Settings ................................................................................................................................81
2.6.3
File Extensions............................................................................................................................81
2.6.4
2.6.5
Display Option Preferences ......................................................................................................82
Managing Profiles ........................................................................................................................................83
Create a New Profile..................................................................................................................83
2.7.1
Edit an Existing Profile...............................................................................................................85
2.7.2
2.7.3
Import Data to a Profile..............................................................................................................85
2.7.4
Export Data from a Profile.........................................................................................................85
File Extensions Used By Chemkin............................................................................................................86
Copying and Pasting Project Components..............................................................................................87
Mapping Reactor Models to Application Programs ................................................................................87
Utilities and LPCVD Furnace Models .......................................................................................................89
Chemistry Set Pre-processor ...................................................................................................89
2.11.1
Upgrade Solution File ................................................................................................................90
2.11.2
Export Solution to a Text File ...................................................................................................90
2.11.3
2.11.4
FITDAT Utility for Fitting Polynomials to Thermodynamic Data ............................................92
Using the Parameter Study Facility......................................................................................................................93
Properties Available for Use in the Parameter Study Facility...............................................................93
3.1
3.2
Setting up a Parameter Study....................................................................................................................95
Opening a Parameter Study Dialog for Chemistry Properties.............................................95
3.2.1
Opening a Parameter Study Dialog for Reactor Properties and Stream Properties .......97
3.2.2
Opening a Parameter Study Dialog for Species-specific Properties..................................97
3.2.3
3.2.4
Setting up a Single Parameter Variation.................................................................................98
3.2.5
Setting up Multiple Parameter Variations ...............................................................................99
Running Parameter Study ........................................................................................................................103
3.3
Using the Command Line.....................................................................................................................................107
CHEMKIN Windows Environment..............................................................................................................107
4.1
Establish the Runtime Environment ......................................................................................108
4.1.1
Establish the CHEMKIN Variables............................................................................................109
4.1.2
4.1.3
Run CHEMKIN Program Executables......................................................................................109
CHEMKIN UNIX Environment.....................................................................................................................110
Running CHEMKIN Programs ....................................................................................................................112
Running A Sample Step by Step ...........................................................................................113
4.3.1
4.3.2
Program Names for Reactor Models.....................................................................................115
4.3.3
Command Line Argument Options ........................................................................................116
Running the GetSolution Utility to Extract Solution Data ....................................................................117
4.2
4.3
4.4
Acquiring Chemical Data......................................................................................................................................119
Finding Chemical Reaction Mechanisms...............................................................................................121
5.1
Developing Chemical Reaction Mechanisms........................................................................................123
5.2
Thermochemical Data..............................................................................................................124
5.2.1
5.2.2
Gas-Phase Chemistry..............................................................................................................128
Surface Chemistry....................................................................................................................130
5.2.3
5.2.4
Transport Data ..........................................................................................................................131
3
4
5
© 2006 Reaction Design
4
RD0141-C01-000-002
Table of Contents
Getting Started with CHEMKIN
6
7
Getting Help and Support.....................................................................................................................................133
Help Pages .................................................................................................................................................133
6.1
Tool-tips.......................................................................................................................................................134
6.2
User Manuals .............................................................................................................................................134
6.3
6.4
Frequently Asked Questions....................................................................................................................135
Contacting Technical Support..................................................................................................................135
6.5
Reaction Design......................................................................................................................................................137
Index ..........................................................................................................................................................................139
RD0141-C01-000-002
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© 2006 Reaction Design
Version 4.1
Table of Contents
© 2006 Reaction Design
6
RD0141-C01-000-002
Chemkin 4.1
Tables
List of Tables
1-1
CHEMKIN 4 Reactor Models and Package Descriptions.................................................................................................15
1-2
CHEMKIN/API Modules (Core Utilities) ...........................................................................................................................17
2-1
Project Menu .................................................................................................................................................................31
2-2
Edit Menu ......................................................................................................................................................................32
2-3
View Menu.....................................................................................................................................................................32
2-4
Utility Menu....................................................................................................................................................................32
2-5
Help Menu .....................................................................................................................................................................33
2-6
Icon States ....................................................................................................................................................................36
2-7
Connection Types and Their Effects .............................................................................................................................37
2-8
Continuation vs. New Run vs. Parameter Study ...........................................................................................................46
2-9
General Preference Settings.........................................................................................................................................78
2-10 File Types and Extensions ............................................................................................................................................86
2-11 Reactor Models and Corresponding License Features.................................................................................................87
2-12 GetSolution.exe Basic Options......................................................................................................................................92
4-1
ALL CHEMKIN-related Environment Variables for PC ...................................................................................................108
4-2
CHEMKIN 4 Environment Variables for PC ...................................................................................................................109
4-3
CHEMKIN 4 Environment Variables for UNIX................................................................................................................111
4-4
CHEMKIN 4 Local Aliases for UNIX...............................................................................................................................111
4-5
CHEMKIN 4 Optional Environment Variables for UNIX .................................................................................................111
4-6
CHEMKIN 4 scripts ........................................................................................................................................................112
4-7
Command Line Argument Options for CHEMKIN Pre-processors and Program Executables......................................116
5-1
Chemistry Set Components Required for Various Reactor Models ............................................................................120
RD0141-C01-000-002
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© 2006 Reaction Design
Chemkin 4.1
List of Tables
© 2006 Reaction Design
8
RD0141-C01-000-002
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