Development of a Charge-Implicit ReaxFF for C/H/O Systems.

ABSTRACT: Modeling chemical reactions in condensed phases is difficult. Interaction potentials (or force fields) like ReaxFF can perform this modeling with a high overall accuracy, but the disadvantage of ReaxFF is a low simulation speed arising from costly algorithms, in particular charge equilibration. Therefore, we reparametrized ReaxFF to incorporate Coulomb forces into other terms of the force field. Because of this change, our charge-implicit ReaxFF-CHO is >2 times faster than the original parametrization. Despite the lack of explicit electrostatic interactions, our potential can correctly model the reactions and densities of systems containing carbon, hydrogen, and oxygen atoms. We have used the new potential to simulate bombardment of trehalose by water clusters. It has been observed experim

SUBMITTER: Kanski M 

PROVIDER: S-EPMC8785188 | biostudies-literature | 2022 Jan

REPOSITORIES: biostudies-literature