Free-energy Calculations Using Classical Molecular Simulation: Application to the Determination of the Melting Point and Chemical Potential of a Flexible RDX Model.

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F16%3A00461336" target="_blank" >RIV/67985858:_____/16:00461336 - isvavai.cz</a>

Alternative codes found

RIV/44555601:13440/16:43887611

Result on the web

<a href="http://dx.doi.org/10.1039/c5cp06164d" target="_blank" >http://dx.doi.org/10.1039/c5cp06164d</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1039/c5cp06164d" target="_blank" >10.1039/c5cp06164d</a>

Result language

angličtina

Original language name

Free-energy Calculations Using Classical Molecular Simulation: Application to the Determination of the Melting Point and Chemical Potential of a Flexible RDX Model.

Original language description

We present an extension of various free-energy methodologies to determine the chemical potential of the solid and liquid phases of a fully-flexible molecule using classical simulation. The methods are applied to the Smith-Bharadwaj atomistic potential representation of cyclotrimethylene trinitramine (RDX), a well-studied energetic material, to accurately determine the solid and liquid phase Gibbs free energies, and the melting point (T-m). We outline an efficient technique to find the absolute chemical potential and melting point of a fully-flexible molecule using one set of simulations to compute the solid absolute chemical potential and one set of simulations to compute the solid-liquid free energy difference. With this combination, only a handful of simulations are needed, whereby the absolute quantities of the chemical potentials are obtained, for use in other property calculations, such as the characterization of crystal polymorphs or the determination of the entropy. Using the LAMMPS molecular simulator, the Frenkel and Ladd and pseudo-supercritical path techniques are adapted to generate 3rd order fits of the solid and liquid chemical potentials. Results yield the thermodynamic melting point T-m = 488.75 K at 1.0 atm. We also validate these calculations and compare this melting point to one obtained from a typical superheated simulation technique.

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

CF - Physical chemistry and theoretical chemistry

OECD FORD branch

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Project

<a href="/en/project/GA13-02938S" target="_blank" >GA13-02938S: Tailored self-assembly of polyelectrolyte copolymers with surfactants in aqueous solutions</a><br>

Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2016

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Physical Chemistry Chemical Physics

ISSN

1463-9076

e-ISSN

—

Volume of the periodical

18

Issue of the periodical within the volume

11

Country of publishing house

GB - UNITED KINGDOM

Number of pages

11

Pages from-to

7841-7850

UT code for WoS article

000372229700028

EID of the result in the Scopus database

2-s2.0-84960935550