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

Sellers, Michael S; Lísal, Martin; Brennan, John K

Sellers, Michael S; Lísal, Martin; Brennan, John K.

Sellers MS; U.S. Army Research Laboratory, Weapons and Materials Research Directorate, RDRL-WML-B, Aberdeen Proving Ground, MD, USA 21005. john.k.brennan.civ@mail.mil.
Lísal M; Laboratory of Chemistry and Physics of Aerosols, Institute of Chemical Process Fundamentals of the ASCR, v. v. i., Rozvojová 135/1, 165 02 Prague 6-Suchdol, Czech Republic and Department of Physics, Faculty of Science, J. E. Purkinje University, Ceské Mládeze 8, 400 96 Ústí n. Lab., Czech Republic.
Brennan JK; U.S. Army Research Laboratory, Weapons and Materials Research Directorate, RDRL-WML-B, Aberdeen Proving Ground, MD, USA 21005. john.k.brennan.civ@mail.mil.

Phys Chem Chem Phys ; 18(11): 7841-50, 2016 Mar 21.

Article en En | MEDLINE | ID: mdl-26661376

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Texto completo: 1 Banco de datos: MEDLINE Idioma: En Año: 2016 Tipo del documento: Article

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Texto completo: 1 Banco de datos: MEDLINE Idioma: En Año: 2016 Tipo del documento: Article