metadata only access

https://hdl.handle.net/2115/83639

OpenMechanochem : A Python module for mechanochemical simulations

英語

Potential energy surface

2021-12-01

Elsevier

SoftwareX

16

100879

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.

学術雑誌論文

Version of Record

2352-7110