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

0443532 - ÚCHP 2016 RIV GB eng J - Článek v odborném periodiku
Sellers, M.S. - Lísal, Martin - Brennan, J.K.
Exponential-Six Potential Scaling for the Calculation of Tree Energies in Molecular Simulations.
Molecular Physics. Roč. 113, č. 1 (2015), s. 45-54. ISSN 0026-8976. E-ISSN 1362-3028
Grant CEP: GA MŠMT LH12020
Grant ostatní: US ARL(US) W911NF-10-2-0039
Institucionální podpora: RVO:67985858
Klíčová slova: exponential-six potential * free energy * potential scaling
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
Impakt faktor: 1.837, rok: 2015

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.
Trvalý link: http://hdl.handle.net/11104/0246230