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Self-Modifying Code in Virtual Kinetics Laboratory
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2004 International Mathematica Symposium
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Banff, Canada
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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.
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Virtual Kinetics Laboratory, VKL, microkinetic rate laws, chemical reaction mechanisms, kinetic parameter estimation, industrial chemical catalysis
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