Extracting the mechanisms and kinetic models of complex reactions from atomistic simulation data

Journal of Computational Chemistry
Yanze WuJoshua D Deetz

Abstract

Determining reaction mechanisms and kinetic models, which can be used for chemical reaction engineering and design, from atomistic simulation is highly challenging. In this study, we develop a novel methodology to solve this problem. Our approach has three components: (1) a procedure for precisely identifying chemical species and elementary reactions and statistically calculating the reaction rate constants; (2) a reduction method to simplify the complex reaction network into a skeletal network which can be used directly for kinetic modeling; and (3) a deterministic method for validating the derived full and skeletal kinetic models. The methodology is demonstrated by analyzing simulation data of hydrogen combustion. The full reaction network comprises 69 species and 256 reactions, which is reduced into a skeletal network of 9 species and 30 reactions. The kinetic models of both the full and skeletal networks represent the simulation data well. In addition, the essential elementary reactions and their rate constants agree favorably with those obtained experimentally. © 2019 Wiley Periodicals, Inc.

References

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Citations

Jun 14, 2019·Frontiers in Chemistry·Valter H Carvalho-SilvaVincenzo Aquilanti
Dec 13, 2019·Physical Chemistry Chemical Physics : PCCP·Jinzhe ZengTong Zhu
Apr 4, 2021·The Journal of Chemical Physics·Gregory FonsecaAlexandre Tkatchenko
May 12, 2021·The Journal of Physical Chemistry. a·Vincent Dufour-DécieuxEvan J Reed
Dec 18, 2021·Accounts of Chemical Research·Alberto BaiardiMarkus Reiher

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