Parameterizing Complex Reactive Force Fields Using Multiple Objective Evolutionary Strategies (MOES): Part 2: Transferability of ReaxFF Models to C–H–N–O Energetic Materials-Reference-Cited by-同舟云学术

Parameterizing Complex Reactive Force Fields Using Multiple Objective Evolutionary Strategies (MOES): Part 2: Transferability of ReaxFF Models to C–H–N–O Energetic Materials

Published:2015-01-20 Issue:2 Volume:11 Page:392-405
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Rice Betsy M.¹,Larentzos James P.²,Byrd Edward F. C.¹,Weingarten N. Scott¹

Affiliation:

1. Energetic Materials Science Branch, Weapons and Materials Research Directorate, U.S. Army Research Laboratory, Aberdeen Proving Ground, Maryland 21005, United States

2. Engility Corporation, High Technology Services Group, U.S. Army Research Laboratory, Aberdeen Proving Ground, Maryland 21005, United States

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct5007899

Reference27 articles.

1. ReaxFF: A Reactive Force Field for Hydrocarbons

2. Dynamic Transition in the Structure of an Energetic Crystal during Chemical Reactions at Shock Front Prior to Detonation

3. Reactive Molecular Dynamics Simulations of Shock Through a Single Crystal of Pentaerythritol Tetranitrate

4. Carbon Cluster Formation during Thermal Decomposition of Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine and 1,3,5-Triamino-2,4,6-trinitrobenzene High Explosives from ReaxFF Reactive Molecular Dynamics Simulations

5. MOLECULAR DYNAMIC SIMULATIONS OF SOLID NITROMETHANE UNDER HIGH PRESSURES

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