ANSYS Chemkin-Pro教程手册版权与支持信息

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本资源为《ANSYSChemkin-Pro教程手册》(CK-TU-15181-1704-UG-1)，发布于2017年4月，是专为ANSYSChemkin-Pro软件设计的教程文档。Chemkin-Pro是一款用于化学反应动力学模拟的高级工具，适用于研究燃烧、催化和流体动力学等领域的化学反应过程。该教程手册的核心内容涵盖了软件的基础使用、建模方法、化学反应网络处理、热力学和动力学参数设置、以及数值求解技术等方面。用户指南详细介绍了如何利用Chemkin-Pro进行反应器设计、流动与传热分析，以及如何执行参数研究和模型验证。在许可证方面，用户需要通过licensing@ansys.com获取官方授权。ANYSYS为软件持有者提供免费的技术支持服务，支持渠道包括电子邮件（reactiondesign-support@ansys.com）、传真和电话。用户在遇到问题时需提供许可证号、相关输入输出文件以及错误信息，以便得到有效的帮助。版权方面，所有内容受2017年ANSYS公司版权保护，未经许可，禁止任何形式的复制或使用。Chemkin®、REACTIONDESIGN®是ANSYS在美国和其他国家注册的商标。此外，手册还提及了一些特定功能和模块，如AURORA用于计算流体动力学，CHEMKIN-CFD、CHEMKIN-MFC和CHEMKIN-PRO分别针对不同应用场景，CONP、CRESLA等是软件中的专业工具，如能量传递分析、粒子追踪模块等。诸如PARAMETER STUDY FACILITY（参数研究设施）和REACTION WORKBENCH这样的功能允许用户深入探索反应行为，而SPIN和SHOCK则可能涉及到瞬态和冲击响应分析。这是一份全面且详尽的教程，对于想要使用ANSYSChemkin-Pro进行化学反应动力学模拟的专业人士来说，是不可或缺的学习资料和参考工具。

Chemkin-Pro List of Figures

2-156 Batch Reactor with Particle Aggregation—Complete Aggregation: Aggregate number density as a

function of the volume equivalent section diameter.

...................................................................................................196

2-157 Batch Reactor with Particle Aggregation—Evolution of the primary particle diameter................................................197

2-158 Batch Reactor with Particle Aggregation—Number density distributions obtained without aggregation. ..................198

2-159 Batch Reactor with Particle Aggregation—Collision diameter as a function of (volume equivalent)

section diameter.

.........................................................................................................................................................199

2-160 Batch Reactor with Particle Aggregation—Comparison of the total particle number and surface area

densities as a function of time with and without aggregation model

...........................................................................200

2-161 Coal Gasifier—A PSR-PFR network as a simplified representation of a coal gasifier. ..............................................202

2-162 Coal Gasifier—Entering coal particle number density and coal mass flow rate on the Inlet Stream

Properties panel for the inlet to PSR #2. The particle volume fraction or particle mass density will

be calculated internally for coal particles.

....................................................................................................................202

2-163 Coal Gasifier—Mole fraction profiles of major syngas species (a) & (b); and gaseous tar species,

such as pyrene (c).

......................................................................................................................................................206

2-164 Coal Gasifier—Predicted profiles of gas and coal particle mass flow rates (a); and the average coal

particle diameter (b).

..................................................................................................................................................207

2-165 Coal Gasifier—Schematic of the labile bridge scission sequence of the CPD model.................................................207

2-166 Coal Gasifier—Predicted concentration profiles of coal structural Functional Group Species: Aromatic

Core (core(B)), Labile Bridge (lbrdg(B)), Activated Labile Bridge (lbrdg*(B)), and Char Link (clink(B)).

The scaling factor for model bridge/link FG species is 12.5.

......................................................................................208

2-167 Stirred Reactor with Uncertainty Analysis—Setting up an uncertainty analysis for heat loss.....................................210

2-168 Stirred Reactor with Uncertainty Analysis—Setting up the uncertainty distribution for heat loss................................210

2-169 Stirred Reactor with Uncertainty Analysis—Probability density function of NO..........................................................211

2-170 Example validation comparisons for PRF blends. Model predictions are depicted with lines, and

experimental data with symbols in all the figures. The experimental data are from the references

listed in Table 2-17.

....................................................................................................................................................219

3-1 Two-stage Catalytic Combustor—Turbine Flow Capacity...........................................................................................222

3-2 Two-Stage Catalytic Combustor—Diagram View .......................................................................................................225

3-3 Catalytic Pre-combustor (C1_)—Honeycomb Monolith, Catalyst sub-tab .................................................................225

3-4 Catalytic Pre-combustor (C1_)—Honeycomb Monolith, Honeycomb sub-tab ...........................................................226

3-5 Homogeneous Stage Combustor (C3_)—Reactor Physical Property ........................................................................226

3-6 Two-Stage Catalytic Combustor—Excess_Air_Dilution (Cluster 4) Output Results ...................................................227

3-7 Two-Stage Catalytic Combustor—Temperature Comparison.....................................................................................229

List of Figures Tutorials Manual

3-8 Two-Stage Catalytic Combustor—Pressure Comparison...........................................................................................229

3-9 Two-Stage Catalytic Combustor—CH

Comparison...................................................................................................230

3-10 Two-Stage Catalytic Combustor—CO Comparison ....................................................................................................230

3-11 Two-Stage Catalytic Combustor—NO Comparison ....................................................................................................231

3-12 Sample USRINLET subroutine for user-defined transient inlet conditions..................................................................236

3-13 Engine Exhaust Aftertreatment—Molar Conversion Rates.........................................................................................239

3-14 Engine Exhaust Aftertreatment—Mole Fractions........................................................................................................239

3-15 Engine Exhaust Aftertreatment—Gas Temperatures..................................................................................................240

3-16 Setting Up a Parameter Study for Sticking Coefficients vs. Predicted Temperature Profiles ....................................243

3-17 Varying Rate Constants of Reactions 1 and 6. ..........................................................................................................244

4-1 Chlorosilane CVD—Equilibrium Calculations..............................................................................................................251

4-2 Chlorosilane CVD—Mole Fractions.............................................................................................................................252

4-3 Steady-state Thermal CVD—Deposition Rate vs. SiF

Mole Fraction........................................................................254

4-4 Steady-state Thermal CVD—ROP Comparison..........................................................................................................255

4-5 Steady-state Thermal CVD—Growth Rates................................................................................................................255

4-6 Steady-state Thermal CVD—Site Fractions................................................................................................................256

4-7 Cylindrical Channel Flow—Shear-flow Simulation of SiF

Mole Fractions .................................................................259

4-8 Cylindrical Channel Flow—SiF

Mole Fractions Comparison.....................................................................................259

4-9 Cylindrical Channel Flow—Deposition Rates Comparison .........................................................................................260

4-10 Cylindrical Channel Flow—Axial Gas Velocities Comparison.....................................................................................261

4-11 Deposition in a Rotating Disk—Gas Velocity Components.........................................................................................263

4-12 Deposition in a Rotating Disk—Mole Fractions...........................................................................................................264

4-13 Deposition in a Rotating Disk—Si Atom Concentrations.............................................................................................264

4-14 Deposition in a Rotating Disk—Experimental Data.....................................................................................................265

4-15 Trichlorosilane CVD—Gas Temperatures vs. Axial and Radial Distance...................................................................267

4-16 Trichlorosilane CVD—Trichlorosilane Mole Fraction .................................................................................................267

4-17 Trichlorosilane CVD—Silicon Deposition Rate............................................................................................................268

4-18 Trichlorosilane CVD—Mole Fractions .........................................................................................................................268

Chemkin-Pro List of Figures

4-19 Time-dependent ALD Simulations—PSR, Total Flow Rates vs. Time........................................................................272

4-20 Time-dependent ALD Simulations—TMA Contour Plot ..............................................................................................273

4-21 Time-dependent ALD Simulations—O Mole Fraction .................................................................................................274

4-22 Time-dependent ALD Simulations—Stagnation-flow Site Fractions ...........................................................................274

4-23 Time-dependent ALD Simulations—O Mole Fractions Comparison...........................................................................275

4-24 Time-dependent ALD Simulations—Deposition Thickness Comparison ....................................................................275

4-25 Steady-state Chlorine Plasma—Electron Temperatures vs. Power............................................................................278

4-26 Steady-state Chlorine Plasma—Mole Fractions..........................................................................................................278

4-27 Steady-state Chlorine Plasma—Cl and Cl

Mole Fractions........................................................................................279

4-28 Steady-state Chlorine Plasma—ROP Analysis...........................................................................................................280

4-29 Spatial Chlorine Plasma—Plasma Power vs. Distance...............................................................................................282

4-30 Spatial Chlorine Plasma—Electron Mole Fraction ......................................................................................................282

4-31 Spatial Chlorine Plasma—Cl Mole Fraction ................................................................................................................283

4-32 Spatial Chlorine Plasma—Cl

and Cl

Mole Fractions .............................................................................................283

4-33 Spatial Chlorine Plasma—Electron Temperature .......................................................................................................284

4-34 Fluorocarbon Plasma Etching of Silicon Dioxide—Stream Properties Data panel. ...................................................286

4-35 Fluorocarbon Plasma Etching of Silicon Dioxide—Material-specific Properties panel. ..............................................287

4-36 Fluorocarbon Plasma Etching of Silicon Dioxide—Selecting surface material for ion impact energy. .......................287

4-37 Fluorocarbon Plasma Etching of Silicon Dioxide—Parameter Study panel. ..............................................................288

4-38 Fluorocarbon Plasma Etching of Silicon Dioxide—SiO

Etch Rates Variations..........................................................289

4-39 Fluorocarbon Plasma Etching of Silicon Dioxide—10 Highest Mole Fractions...........................................................289

4-40 Fluorocarbon Plasma Etching of Silicon Dioxide—Positive Ion Mole Fractions..........................................................290

4-41 Fluorocarbon Plasma Etching of Silicon Dioxide—Surface Site Fractions .................................................................291

4-42 Fluorocarbon Plasma Etching of Silicon Dioxide—Highest ROP................................................................................291

6-1 IPV Library—IPV Library model icon in the ANSYS Chemkin-Pro User Interface. ....................................................317

6-2 IPV Library—IPV Library model property panel in ANSYS Chemkin-Pro. .................................................................318

6-3 IPV Library—Reactant Species tab for IPV Library model. ........................................................................................319

6-4 IPV Library—Analyze Results panel for IPV Library model. ......................................................................................320

List of Figures Tutorials Manual

6-5 IPV Library—Select IPV Library Variables panel in ANSYS Chemkin-Pro. ...............................................................320

6-6 Snapshot of the IPV Library for methane generated by IPV_methane.ckprj ..............................................................322

6-7 Flame-speed library—Pressure parameter study panel. ...........................................................................................325

6-8 Flame-speed library—EGR Species for inlet. .............................................................................................................325

6-9 Flame-speed library—Diagram view and Analyze Results panel. .............................................................................326

6-10 Flame-speed library—Flame-speed variation as a function of EGR for different pressures and unburned

gas temperatures.

......................................................................................................................................................327

7-1 Single cylinder SI engine sample case. ......................................................................................................................331

7-2 External Cylinder Model Object selected on the Advanced folder of the EngCylinder template. ...............................332

7-3 Selection of the reference template as EngCylExtMod. .............................................................................................332

7-4 Settings for the EngCylExtMod object. .......................................................................................................................333

7-5 Input required for Chemkin-Pro on the Integers tab of the UserCodeReference template used by the

External Cylinder Model Object.

..................................................................................................................................336

7-6 Input required for Chemkin-Pro on the Real Numbers tab of the UserCodeReference template used

by the External Cylinder Model Object.

.......................................................................................................................336

7-7 Input required by Chemkin-Pro on the Strings tab of the UserCodeReference template used by the

External Cylinder Model Object.

.................................................................................................................................337

7-8 Boxes checked on the Plots tab of the UserCodeReference template used by the External Cylinder

Model Object. They enable plotting of Chemkin-Pro results in GT-Post.

...................................................................337

7-9 Sample chemkin_config file.........................................................................................................................................338

7-10 Sample species mapping file.......................................................................................................................................339

7-11 Example of knocking information from Chemkin-Pro as printed in a GT-Power output file. ......................................340

7-12 Example of warning message related to thermodynamic state as printed in a GT-Power output file

when using Chemkin-Pro. See text for explanation.

..................................................................................................340

7-13 Sample knock intensity plot from Chemkin-Pro for cylinder #1 located under UserCodeFReference........................341

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