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Engineering Approximations for Kinetic Parameter Estimation

动力学参数估计的工程近似

基本信息

批准号：
0086700
负责人：
Richard Masel
金额：
$ 26万
依托单位：
University of Illinois at Urbana-Champaign
依托单位国家：
美国
项目类别：
Standard Grant
财政年份：
2001
资助国家：
美国
起止时间：
2001-04-01 至 2004-03-31
项目状态：
已结题

来源：
https://www.nsf.gov/awardsearch/showAward?AWD_ID=0086700&HistoricalAwards=false
关键词：
Engineering Approximations Kinetic Parameter Estimation

项目摘要

AbstractProposal Title: Engineering Approximations for Kinetic Parameter EstimationProposal Number: CTS-0086700Principal Investigator: Richard MaselInstitution: University of IllinoisThe objective of this proposal is to develop improved engineering approximations for chemical kinetics. The ability to estimate kinetic parameters is of importance to the chemical process industry for process design and optimization. More accurate correlations for reaction rate constants will be developed using a combination of ab initio quantum mechanics methods and experimental data. In previous efforts an improved correlation for estimating the activation energy of atom transfer reactions, requiring one adjustable parameter, was developed. In the current project previous efforts to calculate rates of the general hydrogen abstraction reaction will be extended. Reactions involving various free radicals including hydroxyl, alkyl, and chlorine will be examined. Reactants containing primary, secondary, and tertiary carbon-hydrogen bonds will also be studied to fit and test the applicability of the model. Ab initio calculations will be performed to determine the activation barriers and the intermolecular forces between reactants during reaction. These calculations will permit an estimate of the relative importance of each term in the predicted overall rate. This work may lead to better models for the prediction of kinetic data for use in chemical reaction process simulators.

摘要提案题目：动力学参数估计的工程近似提案号：cts -0086700首席研究员：Richard MaselInstitution: University of illinois本提案的目的是发展改进的化学动力学的工程近似。估计动力学参数的能力对化工过程设计和优化具有重要意义。使用从头算量子力学方法和实验数据相结合，将开发出更精确的反应速率常数相关性。在以前的努力中，改进了估计原子转移反应活化能的相关性，需要一个可调参数。在目前的项目中，以前计算一般抽氢反应速率的工作将得到扩展。涉及各种自由基的反应，包括羟基、烷基和氯。还将研究含有伯、仲、叔碳氢键的反应物，以拟合和测试模型的适用性。从头算将进行计算，以确定在反应过程中，反应物之间的激活障碍和分子间的力。这些计算将允许对预测的总比率中每个项的相对重要性进行估计。这项工作可能会导致更好的模型预测动力学数据用于化学反应过程模拟器。