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Exponential-Six Potential Scaling for the Calculation of Tree Energies in Molecular Simulations

SYSNO ASEP	0443532
Document Type	J - Journal Article
R&D Document Type	Journal Article
Subsidiary J	Článek ve WOS
Title	Exponential-Six Potential Scaling for the Calculation of Tree Energies in Molecular Simulations
Author(s)	Sellers, M.S. (US) Lísal, Martin (UCHP-M)_{RID, ORCID, SAI} Brennan, J.K. (US)
Source Title	Molecular Physics. - : Taylor & Francis - ISSN 0026-8976 Roč. 113, č. 1 (2015), s. 45-54
Number of pages	9 s.
Language	eng - English
Country	GB - United Kingdom
Keywords	exponential-six potential ; free energy ; potential scaling
Subject RIV	CF - Physical ; Theoretical Chemistry
R&D Projects	LH12020 GA MŠMT - Ministry of Education, Youth and Sports (MEYS)
Institutional support	UCHP-M - RVO:67985858
UT WOS	000346294600006
EID SCOPUS	84918792186
DOI	10.1080/00268976.2014.942405
Annotation	An adjustable, scaled formof the exponential-six (exp-6) potential is presented. The potential formallows 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 simulation averages 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.
Workplace	Institute of Chemical Process Fundamentals
Contact	Eva Jirsová, jirsova@icpf.cas.cz, Tel.: 220 390 227
Year of Publishing	2016

Number of the records: 1