OpenMechanochem: A Python module for mechanochemical simulations

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.

Keywords

• Mechanochemistry
• Molecular simulations
• Quantum chemistry
• Atomic simulation environment
• Potential energy surface