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Type: Artigo de periódico
Title: Single-simulation determination of phase boundaries: A dynamic Clausius-Clapeyron integration method
Author: de Koning, M
Antonelli, A
Yip, S
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. (C) 2001 American Institute of Physics.
Country: EUA
Editor: Amer Inst Physics
Rights: aberto
Identifier DOI: 10.1063/1.1420486
Date Issue: 2001
Appears in Collections:Artigos e Materiais de Revistas Científicas - Unicamp

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