Kinetiscope is a scientific software tool that provides the bench scientist
with an easy-to-use, rapid, interactive method for the accurate simulation of
chemical reactions.
The package is available in versions
for Microsoft Windows, Apple's Mac OS X and Linux, and includes extensive
documentation for the user.
A powerful, accurate and easy-to-use kinetics simulation package, Kinetiscope was created by
experimental chemists for chemists, chemical engineers and
materials scientists. The program package is completely self-contained, and
requires no programming or extensive user training.
This lets you become immediately productive,
even if you do not have a background in numerical analysis. In
addition to being useful for the bench scientist and engineer, it is an
ideal tool for teaching the principles of chemical reaction kinetics to
students and trainees.
Kinetiscope merges and extends software tools initially developed by the
authors
through their work in the chemical kinetics simulation project at IBM's Almaden
Research Center in San Jose,
California. An earlier tool from that project, the Chemical Kinetics Simulator or CKS, was
released to the public with a no-cost license by IBM Corporation in 1996. Since then, CKS has seen broad use by the technical community, and has been
applied to a diverse range of problems in scientific and engineering fields. Kinetiscope
updates all functionality of CKS, and extends the
underlying simulation technology to enable calculation of the kinetics of reaction and transport
in three-dimensional and compartmental reaction schemes. Since its release in 2015, numerous
scientific publications have described applications of Kinetiscope in
such diverse areas as aerosol chemistry, electrochemistry, EUV photoresist imaging,
transport through polymeric membranes, low-temperature molecular desorption, Grignard reactions, molecular motors
and organometallic chemistry.
Kinetiscope does not integrate sets of coupled differential equations to predict
the time history of a chemical system. Instead, it uses a general,
rigorously accurate stochastic algorithm to propagate a reaction.
The stochastic method for kinetics simulations was first published in
the early 1970's by Professor D. L. Bunker1 (University of California at
Irvine), and by Dr. D. Gillespie2 (Naval Weapons Center, China Lake).
The stochastic method is comparable in efficiency to integration for simple
kinetic schemes, and significantly faster for stiff systems. It is superior
for modeling reactions which depend on sporadic events and fluctuations,
such as explosions and nucleation, and easily handles complex situations
such as reactions in continuously changing volumes. A particularly useful
feature of stochastic simulation methods is that they offer enhanced
flexibility in setting up reaction mechanisms since they do not require
explicit checking for conservation of mass and energy.
Learning to use Kinetiscope
Kinetiscope comes with a User's Manual, a set of tutorials and an extensive library of
example simulations
that show you the kinds of systems that can be studied with it and that illustrate
techniques for handling various types of physical situations. The library includes
simulations of gas phase, solution phase and solid state reactions such as co- and
terpolymerization ... radical chain-initiated polymerization (including a sample
spreadsheet for extracting molecular weight distributions) ... kinetic resolution of
enantiomeric mixtures ... chemistry in supercritical media ... pH-dependent model
enzyme kinetics ... thermogravimetric analysis ... temperature programmed
desorption ... smog chemistry ... silane chemistry in a chemical vapor deposition
reactor ... model batch and flow catalytic reactors ... curing of polymers with
significant volume shrinkage ... synthetic protocols for preparation of a
photosensitizer ... chemical oscillators ... electrochemical reactions studied by cyclic
voltammetry ... photochemical
reactions triggered by a pulsed light source ... pharmacokinetics of drug dosing ... and imaging chemistry in
photoresist materials.
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D. L. Bunker, B. Garrett, T. Kliendienst and G.S. Long III, Combustion and Flame 23, 373 (1974).
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D. T. Gillespie, Journal of Computational Physics 22, 403 (1976).
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