Ontology highlight
ABSTRACT:
SUBMITTER: Ponomarev I
PROVIDER: S-EPMC9189924 | biostudies-literature | 2022 Jun
REPOSITORIES: biostudies-literature
Ponomarev I I Polcar T T Nicolini P P
The journal of physical chemistry. C, Nanomaterials and interfaces 20220526 22
We present a new reactive force field (ReaxFF) parameter set for simulations of Mo-S structures. We compare our parameterization to the state-of-the-art ones in their performance against density functional theory (DFT) benchmarks and MoS<sub>2</sub> crystallization simulations. Our new force field matches DFT data significantly better than any previously published force fields and provides a realistic layered MoS<sub>2</sub> structure in crystallization simulations. It significantly improves the ...[more]