Temperature-Dependent Kinetic Prediction for Reactions Described by Isothermal Mathematics
Abstract
Most kinetic models are expressed in isothermal mathematics. In addition, this may lead unaware scientists either to the misconception that classical isothermal kinetic models cannot be used for any chemical process in an environment with a time-dependent temperature profile or, even worse, to a misuse of them. In reality, classical isothermal models can be employed to make kinetic predictions for reactions in environments with time-dependent temperature profiles, provided that there is a continuity/conservation in the reaction extent at every temperature–time step. In this article, fundamental analyses, illustrations, guiding tables, and examples are given to help the interested readers using either conventional isothermal reacted fraction curves or rate equations to make proper kinetic predictions for chemical reactions in environments with temperature profiles that vary, even arbitrarily, with time simply by the requirement of continuity/conservation of reaction extent whenever there is an external temperature change.
- Authors:
-
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- Publication Date:
- Research Org.:
- Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1341959
- Report Number(s):
- LLNL-JRNL-686902
Journal ID: ISSN 1089-5639
- Grant/Contract Number:
- AC52-07NA27344
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory
- Additional Journal Information:
- Journal Volume: 120; Journal Issue: 39; Journal ID: ISSN 1089-5639
- Publisher:
- American Chemical Society
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 97 MATHEMATICS AND COMPUTING; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Citation Formats
Dinh, L. N., Sun, T. C., and McLean, W. Temperature-Dependent Kinetic Prediction for Reactions Described by Isothermal Mathematics. United States: N. p., 2016.
Web. doi:10.1021/acs.jpca.6b08219.
Dinh, L. N., Sun, T. C., & McLean, W. Temperature-Dependent Kinetic Prediction for Reactions Described by Isothermal Mathematics. United States. https://doi.org/10.1021/acs.jpca.6b08219
Dinh, L. N., Sun, T. C., and McLean, W. Mon .
"Temperature-Dependent Kinetic Prediction for Reactions Described by Isothermal Mathematics". United States. https://doi.org/10.1021/acs.jpca.6b08219. https://www.osti.gov/servlets/purl/1341959.
@article{osti_1341959,
title = {Temperature-Dependent Kinetic Prediction for Reactions Described by Isothermal Mathematics},
author = {Dinh, L. N. and Sun, T. C. and McLean, W.},
abstractNote = {Most kinetic models are expressed in isothermal mathematics. In addition, this may lead unaware scientists either to the misconception that classical isothermal kinetic models cannot be used for any chemical process in an environment with a time-dependent temperature profile or, even worse, to a misuse of them. In reality, classical isothermal models can be employed to make kinetic predictions for reactions in environments with time-dependent temperature profiles, provided that there is a continuity/conservation in the reaction extent at every temperature–time step. In this article, fundamental analyses, illustrations, guiding tables, and examples are given to help the interested readers using either conventional isothermal reacted fraction curves or rate equations to make proper kinetic predictions for chemical reactions in environments with temperature profiles that vary, even arbitrarily, with time simply by the requirement of continuity/conservation of reaction extent whenever there is an external temperature change.},
doi = {10.1021/acs.jpca.6b08219},
journal = {Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory},
number = 39,
volume = 120,
place = {United States},
year = {Mon Sep 12 00:00:00 EDT 2016},
month = {Mon Sep 12 00:00:00 EDT 2016}
}
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