ReaxFF-lg: Correction of the ReaxFF Reactive Force Field for London Dispersion, with Applications to the Equations of State for Energetic Materials
Author:
Affiliation:
1. School of Chemistry and Chemical Engineering, Shanghai Jiao Tong University, Shanghai 200240, China
2. Materials and Process Simulation Center, 139-74, California Institute of Technology, Pasadena, California 91125, United States
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/jp201599t
Reference49 articles.
1. ReaxFF: A Reactive Force Field for Hydrocarbons
2. ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation
3. Simulations on the Thermal Decomposition of a Poly(dimethylsiloxane) Polymer Using the ReaxFF Reactive Force Field
4. Atomistic-Scale Simulations of the Initial Chemical Events in the Thermal Initiation of Triacetonetriperoxide
5. Dynamic Transition in the Structure of an Energetic Crystal during Chemical Reactions at Shock Front Prior to Detonation
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