Reactive molecular dynamics simulations of Cyclotrimethylenetrinitramine (RDX): effects of electrical fields

DOI

10.2991/ifeesm-15.2015.26How to use a DOI?

Keywords

RDX; ReaxFF; thermal decomposition; electrical field

Abstract

Reactive molecular dynamics simulations (MD) have been performed to investigate how the decomposition of bulk Cyclotrimethylenetrinitramine (RDX) is affected by electrical field. The rate of RDX molecules loss with time and time evolution of the total populations of various key molecules were evaluated by the algorithm of molecule recognition, based on the calculated atom coordinates and velocities.

Copyright

© 2015, the Authors. Published by Atlantis Press.

Open Access

This is an open access article distributed under the CC BY-NC license (http://creativecommons.org/licenses/by-nc/4.0/).

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TY  - CONF
AU  - Fang Chen
PY  - 2015/09
DA  - 2015/09
TI  - Reactive molecular dynamics simulations of Cyclotrimethylenetrinitramine (RDX): effects of electrical fields
BT  - Proceedings of the 2015 International Forum on Energy, Environment Science and Materials
PB  - Atlantis Press
SP  - 127
EP  - 132
SN  - 2352-5401
UR  - https://doi.org/10.2991/ifeesm-15.2015.26
DO  - 10.2991/ifeesm-15.2015.26
ID  - Chen2015/09
ER  -