Single-simulation determination of phase boundaries: A dynamic Clausius-Clapeyron integration method

dc.creatorde Koning, M
dc.creatorAntonelli, A
dc.creatorYip, S
dc.date2001
dc.dateDEC 22
dc.date2014-11-18T14:06:09Z
dc.date2015-11-26T16:27:56Z
dc.date2014-11-18T14:06:09Z
dc.date2015-11-26T16:27:56Z
dc.date.accessioned2018-03-28T23:08:54Z
dc.date.available2018-03-28T23:08:54Z
dc.identifierJournal Of Chemical Physics. Amer Inst Physics, v. 115, n. 24, n. 11025, n. 11035, 2001.
dc.identifier0021-9606
dc.identifierWOS:000172683200003
dc.identifier10.1063/1.1420486
dc.identifierhttp://www.repositorio.unicamp.br/jspui/handle/REPOSIP/74271
dc.identifierhttp://www.repositorio.unicamp.br/handle/REPOSIP/74271
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/74271
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1269324
dc.descriptionWe present a dynamic implementation of the Clausius-Clapeyron integration (CCI) method for mapping out phase-coexistence boundaries through a single atomistic simulation run. In contrast to previous implementations, where the reversible path of coexistence conditions is generated from a series of independent equilibrium simulations, dynamic Clausius-Clapeyron integration (d-CCI) explores an entire coexistence boundary in a single nonequilibrium simulation. The method gives accurately the melting curve for a system of particles interacting through the Lennard-Jones potential. Furthermore, we apply d-CCI to compute the melting curve of an ab initio pair potential for argon and verify earlier studies on the effects of many-body interactions and quantum effects in the melting of argon. The d-CCI method shows to be effective in both applications, giving converged coexistence curves spanning a wide range of thermodynamic states from relatively short nonequilibrium simulations. (C) 2001 American Institute of Physics.
dc.description115
dc.description24
dc.description11025
dc.description11035
dc.languageen
dc.publisherAmer Inst Physics
dc.publisherMelville
dc.publisherEUA
dc.relationJournal Of Chemical Physics
dc.relationJ. Chem. Phys.
dc.rightsaberto
dc.sourceWeb of Science
dc.subjectFree-energy Calculations
dc.subjectSolid-fluid Coexistence
dc.subjectMolecular-dynamics
dc.subjectMelting Curve
dc.subjectNonequilibrium Measurements
dc.subjectStructural-properties
dc.subjectModel Systems
dc.subjectPure Theory
dc.subjectArgon
dc.subjectEquilibrium
dc.titleSingle-simulation determination of phase boundaries: A dynamic Clausius-Clapeyron integration method
dc.typeArtículos de revistas


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