Free-energy calculations using classical molecular simulation: application to the determination of the melting point and chemical potential of a flexible RDX model
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.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Jan 01, 2016
- Source ID
- 10.1039/c5cp06164d
Entities
People
- John K. Brennan
- Martin Lísal
- Michael S. Sellers
Organizations
- Czech Science Foundation
- United States Army Research Laboratory