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OpenMechanochem : A Python module for mechanochemical simulations

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Title: OpenMechanochem : A Python module for mechanochemical simulations
Authors: De Chavez, Danjo Browse this author
Hasegawa, Jun-ya Browse this author →KAKEN DB
Keywords: Mechanochemistry
Molecular simulations
Quantum chemistry
Atomic simulation environment
Potential energy surface
Issue Date: 1-Dec-2021
Publisher: Elsevier
Journal Title: SoftwareX
Volume: 16
Start Page: 100879
Publisher DOI: 10.1016/j.softx.2021.100879
Abstract: The interest in mechanochemical research has dramatically increased in recent years with the advent of computational chemistry tools where detailed reaction thermodynamics, and kinetics can be studied. However, most chemistry software packages do not address mechanochemical phenomena and computational chemists need to modify a quantum chemical software to perform specialized simulations. Current implementation includes Force Modified Potential Energy Surface (FMPES), External Force Explicitly Included (EFEI), and Enforce Geometry Optimizations (EGO) formalisms. This also includes a wall potential based function to simulate mechanical grinding. In this work, a Python module that allows inclusion of external forces during molecular geometry optimizations and molecular dynamics simulations while virtually employing any quantum chemical or molecular mechanical software is presented. It is expected that OpenMechanochem will facilitate mechanochemical reaction simulations that will explain the interplay of external forces to a chemical system. (C) 2021 The Authors. Published by Elsevier B.V.
Type: article
Appears in Collections:触媒科学研究所 (Institute for Catalysis) > 雑誌発表論文等 (Peer-reviewed Journal Articles, etc)

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