Free-energy calculations using classical molecular simulation: application to the determination of the melting point and chemical potential of a flexible RDX model-Reference-Cited by-同舟云学术

Free-energy calculations using classical molecular simulation: application to the determination of the melting point and chemical potential of a flexible RDX model

Published:2016 Issue:11 Volume:18 Page:7841-7850
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Sellers Michael S.¹²³⁴⁵,Lísal Martin⁶⁷⁸⁹¹⁰,Brennan John K.¹²³⁴⁵

Affiliation:

1. U.S. Army Research Laboratory

2. Weapons and Materials Research Directorate

3. RDRL-WML-B

4. Aberdeen Proving Ground

5. USA 21005

6. Laboratory of Chemistry and Physics of Aerosols

7. Institute of Chemical Process Fundamentals of the ASCR

8. 165 02 Prague 6-Suchdol

9. Czech Republic

10. Department of Physics

Abstract

Several methods are used in sequence to determine the chemical potential of atomistic RDX in the solid and liquid phases, and its corresponding melting point. Results yield the thermodynamic melting point of 488.75 K at 1.0 atm.

Funder

Czech Science Foundation

U.S. Army Research Laboratory

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2016/CP/C5CP06164D

Reference47 articles.

1. The multiscale coarse-graining method: Assessing its accuracy and introducing density dependent coarse-grain potentials

2. Simulations of melting of polyatomic solids and nanoparticles