Fragment-Based Ab Initio Molecular Dynamics Simulation for Combustion.

ABSTRACT: We develop a fragment-based ab initio molecular dynamics (FB-AIMD) method for efficient dynamics simulation of the combustion process. In this method, the intermolecular interactions are treated by a fragment-based many-body expansion in which three- or higher body interactions are neglected, while two-body interactions are computed if the distance between the two fragments is smaller than a cutoff value. The accuracy of the method was verified by comparing FB-AIMD calculated energies and atomic forces of several different systems with those obtained by standard full system quantum calculations. The computational cost of the FB-AIMD method scales linearly with the size of the system, and the calculation is easily parallelizable. The method is applied to methane combustion as a benchmark. D

SUBMITTER: Cao L 

PROVIDER: S-EPMC8197069 | biostudies-literature | 2021 May

REPOSITORIES: biostudies-literature