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Exponential-Six Potential Scaling for the Calculation of Tree Energies in Molecular Simulations
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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. 45-54Number 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
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