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Optimization of heterogeneous and homogeneous chemical reaction rate equations.

机译：优化非均相和均相化学反应速率方程。

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A program was developed as part of reactor analysis package ReaCat. ReaCat uses mathematical models to solve material and energy balances, reactor thermodynamics and reactor design for reaction systems involving up to thirty reactions and thirty six components. The present program calculates kinetic rate constants, which are necessary while reactor design.;The two cases studied in this thesis are hydrogenation of codimer and thermal isomerization of alpha-pinene to dipentene and allo-ocimene. The first case is example of heterogeneous catalytic reaction and second cases is example of multiple reaction system. There are five reactions and five components in second case. For both cases good agreement was found between program and literature results.;The program is equipped with user-friendly input/output screens, graphical and tabular representation of output data. The program optimizes rate constants in heterogeneous catalytic reactions as well as multiple reactions. GAMS and Visual Basic are used for optimization. The method used for optimization is nonlinear least square method. Langmuir-Hinshelwood types of rate equations are displayed so that it is very easy for the user to select the appropriate rate equation. Graphical and tabular representation of output data is provided for multiple reactions.

机译：作为反应堆分析软件包ReaCat的一部分，开发了一个程序。 ReaCat使用数学模型来解决材料和能量平衡，反应器热力学以及反应器设计，该系统涉及多达三十个反应和三十六个组分。本程序计算动力学速率常数，这是反应器设计时必需的。本论文研究的两种情况是共聚二聚体的氢化和α-pine烯向二戊烯和异丁烯二烯的热异构化。第一种情况是非均相催化反应的实例，第二种情况是多反应体系的实例。第二种情况有五个反应和五个组成部分。对于这两种情况，在程序和文献结果之间都找到了很好的一致性。；该程序配备了用户友好的输入/输出屏幕，输出数据的图形和表格表示形式。该程序可优化非均相催化反应以及多个反应中的速率常数。 GAMS和Visual Basic用于优化。用于优化的方法是非线性最小二乘法。显示Langmuir-Hinshelwood类型的速率方程，以便用户轻松选择合适的速率方程。提供了用于多个反应的输出数据的图形和表格表示。

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作者
Apte, Vijay Moreshwar.;
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作者单位

Lamar University - Beaumont.;

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授予单位 Lamar University - Beaumont.;
学科 Chemical engineering.
学位 M.E.S.
年度 2000
页码 95 p.
总页数 95
原文格式 PDF
正文语种 eng
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Optimization of heterogeneous and homogeneous chemical reaction rate equations.

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