Exponential-six potential scaling for the calculation of free energies in molecular simulations

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F44555601%3A13440%2F15%3A43885957" target="_blank" >RIV/44555601:13440/15:43885957 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1080/00268976.2014.942405" target="_blank" >http://dx.doi.org/10.1080/00268976.2014.942405</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1080/00268976.2014.942405" target="_blank" >10.1080/00268976.2014.942405</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Exponential-six potential scaling for the calculation of free energies in molecular simulations

Popis výsledku v původním jazyce

An adjustable, scaled form of the exponential-six (exp-6) potential is presented. The potential form allows stable scaling from a fully interacting exp-6 system to a non-interacting reference system for the direct computation of free energy differences or efficient particle growth simulations, particularly for high-density systems. Additional scaling parameters were introduced to overcome known endpoint effects, whereby reducing the potential to an ideal gas state can produce singularities in simulationaverages or prohibit the sampling of close particle distances. The scaled potential is validated in several ways, using Hamiltonian thermodynamic integration, by comparison to vapour-liquid and solid-liquid coexistence free energies reported in the literature, and by the application of the Gibbs-Helmholtz equation. Forms of the scaled exp-6 potential for its implementation into molecular simulations and the thermodynamic integration methods are also developed.

Název v anglickém jazyce

Exponential-six potential scaling for the calculation of free energies in molecular simulations

Popis výsledku anglicky

An adjustable, scaled form of the exponential-six (exp-6) potential is presented. The potential form allows stable scaling from a fully interacting exp-6 system to a non-interacting reference system for the direct computation of free energy differences or efficient particle growth simulations, particularly for high-density systems. Additional scaling parameters were introduced to overcome known endpoint effects, whereby reducing the potential to an ideal gas state can produce singularities in simulationaverages or prohibit the sampling of close particle distances. The scaled potential is validated in several ways, using Hamiltonian thermodynamic integration, by comparison to vapour-liquid and solid-liquid coexistence free energies reported in the literature, and by the application of the Gibbs-Helmholtz equation. Forms of the scaled exp-6 potential for its implementation into molecular simulations and the thermodynamic integration methods are also developed.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CD - Makromolekulární chemie

OECD FORD obor

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Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2015

Kód důvěrnosti údajů

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

Název periodika

Molecular Physics

ISSN

0026-8976

e-ISSN

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Svazek periodika

113

Číslo periodika v rámci svazku

1

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

10

Strana od-do

45-54

Kód UT WoS článku

000346294600006

EID výsledku v databázi Scopus

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