Please use this identifier to cite or link to this item: http://repositorio.unicamp.br/jspui/handle/REPOSIP/74271
Type: Artigo
Title: Single-simulation determination of phase boundaries: a dynamic Clausius–Clapeyron integration method
Author: Koning, Maurice de
Antonelli, Alex
Yip, Sidney
Abstract: We 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.
Subject: Algoritmos
Simulação (Computadores)
Entalpia
Diferenças finitas
Termodinâmica
Country: Estados Unidos
Editor: American Institute of Physics
Citation: Journal Of Chemical Physics. Amer Inst Physics, v. 115, n. 24, n. 11025, n. 11035, 2001.
Rights: fechado
Identifier DOI: 10.1063/1.1420486
Address: https://aip.scitation.org/doi/abs/10.1063/1.1420486
Date Issue: 2001
Appears in Collections:IFGW - Artigos e Outros Documentos

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