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Title

Self-Modifying Code in Virtual Kinetics Laboratory
Authors

A. Kalos
P. Margl
K. Mercure
Conference

2004 International Mathematica Symposium
Conference location

Banff, Canada
Description

This document describes the Virtual Kinetics Laboratory (VKL), a Mathematica package that automatically sets up and solves microkinetic rate laws from simple, textbook representations of chemical reaction mechanisms. An overview of the package is presented, with special focus on the use of self-modifying code to facilitate kinetic parameter estimation, followed by an example where VKL is used for the analysis of an industrial chemical catalysis problem.
Subjects

*Engineering > Chemical Engineering
*Science > Chemistry
Keywords

Virtual Kinetics Laboratory, VKL, microkinetic rate laws, chemical reaction mechanisms, kinetic parameter estimation, industrial chemical catalysis
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*New Ideas in Symbolic Computation: Proceedings of the 6th International Mathematica Symposium   [in Books]