ANSYS Chemkin-Pro Reaction Workbench手册

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"Reaction_Workbench.pdf 是ANSYS Chemkin-Pro Reaction Workbench软件的手册，涵盖了18.1版本的相关内容。该手册详细介绍了Reaction Workbench的功能和使用方法，包括其在化学反应工程中的应用。此外，还提供了关于软件授权、技术支持以及版权和商标信息。" 在ANSYS的解决方案中，Reaction Workbench是一款强大的工具，专门用于模拟和分析复杂的化学反应过程。它结合了Chemkin-Pro的优势，为用户提供了一个集成的平台来处理化学动力学问题。以下是对Reaction Workbench关键知识点的详细解释： 1. **Chemkin-Pro**：这是ANSYS的一个模块，包含了一套全面的热力学和化学反应模型，支持用户定义和管理反应机理，适用于燃烧、排放和催化等领域的研究。 2. **Reaction Workbench**：这个工作环境允许用户创建、编辑和求解化学反应网络，可以进行稳态和动态模拟，适用于各种工程应用，如发动机燃烧、燃料电池、大气化学和化工过程。 3. **Licensing**：ANSYS提供软件授权服务，用户可以通过licensing@ansys.com获取详细信息。购买许可证后，用户可以获得免费的技术支持。 4. **Technical Support**：用户在遇到问题时可以通过邮件、传真或电话联系技术支持，需提供许可证号及相关输入输出文件和错误信息。 5. **Simulation Capabilities**：Reaction Workbench支持多种模拟功能，例如预混燃烧（PREMIX）、部分预混燃烧（PLUG）、颗粒追踪模块（PARTICLETRACKINGMODULE）等，能够对不同工况下的化学反应过程进行精细化建模。 6. **Parameter Study Facility**：此功能允许用户进行参数敏感性研究，通过改变模型参数来理解系统响应的变化。 7. **Model Fuel Consortium (MFC)**：这是一个合作项目，旨在开发和验证用于发动机燃料建模的化学反应机理。 8. **Output Analysis**：软件提供了丰富的后处理工具，如CHEMKIN-CFD和CHEMKIN-MFC，帮助用户解析和可视化模拟结果。 9. **Trademarks**：文档中提到的商标如CHEMKIN、REACTIONDESIGN等是ANSYS的注册商标，表明了软件的专业性和品牌归属。通过Reaction Workbench，工程师和科学家能够精确地预测和控制化学反应过程，从而优化设计、减少实验次数并提高研发效率。这款软件广泛应用于能源、环保、航空航天和汽车等行业，对于理解和优化复杂化学系统的性能至关重要。

ANSYS Chemkin-Pro Reaction Workbench Manual Chapter 2: User Guide

• Heat capacity at the minimum and maximum of overlapped thermodynamic

polynomials.

• A plot of heat of formation, entropy of formation, and heat capacity calculated

using the polynomials covering the corresponding temperature ranges.

• Transport data.

The details of a reaction conflict will include the reaction equation, as well as the rate

parameters from the two mechanisms, as shown in Figure 2-4.

Figure 2-3 Details of thermodynamic and transport differences for a species.

ANSYS Chemkin-Pro Reaction Workbench Manual Chapter 2: User Guide

2.1.2 Mechanism Extraction

Mechanism Extraction is the second tab within the Mechanism Utilities panel of the

Reaction Workbench interface, as shown in Figure 2-5. Reaction Workbench provides

two types of mechanism-extraction utilities that are designed for reducing the size of

very detailed and comprehensive hydrocarbon fuel-combustion mechanisms, based

on some simplifying assumptions about the application of the mechanism. The two

options are:

• High-temperature extraction or removal of low-temperature kinetics pathways.

• Carbon number extraction.

The high-temperature extraction retains all of the mechanism detail necessary for a

high-temperature application (above ~1100 K) from a more complete master

mechanism. It removes species and associated reactions that are known to be

relevant only in low-temperature conditions. The carbon-number extraction removes

any species that have a carbon number greater than the specified value, along with

their associated reactions.

2.1.2.1 High-Temperature Mechanism Extraction

For the high-temperature extraction, the rules for identifying species that are relevant

only in low-temperature conditions (and therefore removable) are as follows:

• The number of Carbon atoms in the species is greater than 2. In this way the

utility will make no modification to the C0-C2 core sub-mechanism of a master

mechanism.

• The species contains one of:

• -OO radical group or

• -OO group or

• 2 =O groups or

• A ring structure with O.

These rules are applicable for extracting high-temperature sub-mechanisms from

hydrocarbon fuels and for oxygenated hydrocarbon fuels.

To perform a high-temperature extraction, simply select the master mechanism

chemistry set on which you wish to operate, choose the Extract high-temperature

sub-mechanism option, and then click the Extract Sub-mechanism button. After

the extraction is complete, you can use the pull-down menu to the right of this button

to view the resulting (extracted) mechanism as well as a log file that reports what

species and reactions were removed.

ANSYS Chemkin-Pro Reaction Workbench Manual Chapter 2: User Guide

Details about using the standalone Mechanism Lumping Utility and the data required

as input are described below. Instructions for using the Guided Mechanism Reduction

with automated control of target tolerances is described in Section 2.3. The theory for

the mechanism-lumping method used in both the standalone Mechanism Utility and

the Guided Mechanism Reduction facility is described in Chapter 4.

2.1.3.1 Isomer Lumping Using Equipartition Approach

The Isomer-lumping option for mechanism reduction uses SMILES strings to identify

groups of isomers based on their molecular structure and functional groups. These

groups of isomers can then be replaced by a single lumped species in the

mechanism. The standalone Mechanism Utility option uses the equi-repartition

approach for determining the relative contribution of isomers in a lumped species. In

this way, the relative contribution of an isomer is simply the reciprocal of the number

of isomers in the lump. This approach does not require any simulation results to

perform mechanism lumping, allowing it to be performed in standalone mode.

However, it is likely to be less accurate than the mechanism-lumping option included

within the Guided Mechanism Reduction facility. The standalone capability is

available from the Reaction Workbench Mechanism Lumping tab.

2.1.4 Mechanism Inspector

The Mechanism Inspector is a utility to quickly identify any potential issues with a

chemistry set.

2.1.4.1 Introduction to the Mechanism Inspector

The Mechanism Inspector can be accessed through the Mechanism Utilities menu.

A snapshot of this utility is shown in Figure 2-6. Unlike the Mechanism Analyzer

model in ANSYS Chemkin-Pro, the Mechanism Inspector utility provides a quick

analysis of a chemistry set that focuses on three main issues.

1. Check for any possible discontinuities in the thermodynamic data.

2. Check if rate constants of various types of reactions in forward and reverse

directions are higher than the expected threshold.

3. Check for potential issues with the activation energy being lower than the heat

of reaction in the exothermic direction of a reaction.

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我的文件名是reaction_42160.png这样的

[Errno 22] Invalid argument: '\x01\reaction_0.png'

我已经打好了就是需要改一下文件名字。把reaction_42160.png改小点批量的把后面数字部分改小一个数。

img = Draw.ReactionToImage(rxn) img.show() img.save(f'reaction_{i}.png')注释一下

for i, row in enumerate(rows[42160:]): smi = row[8] # 假设 SMILES 数据在第一列 print(smi) rxn = new_func(smi) if rxn is not None: # 绘制反应结构 img = Draw.ReactionToImage(rxn) img.save(f'D:/4/reaction_{i}.png') else: print("Failed to parse rxn_smiles.", smi)

解释model <- train(adverse_reaction ~ ., data = trainData, method = "rf")并着重解释adverse_reaction ~ .

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