Proceedings of the 2015 International Forum on Energy, Environment Science and Materials

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

Authors
Fang Chen
Corresponding Author
Fang Chen
Available Online September 2015.
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/).

Download article (PDF)

Volume Title
Proceedings of the 2015 International Forum on Energy, Environment Science and Materials
Series
Advances in Engineering Research
Publication Date
September 2015
ISBN
10.2991/ifeesm-15.2015.26
ISSN
2352-5401
DOI
10.2991/ifeesm-15.2015.26How to use a DOI?
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/).

Cite this article

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  -