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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. 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: | AIP Publishing |
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 |
Files in This Item:
File | Description | Size | Format | |
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000172683200003.pdf | 206.02 kB | Adobe PDF | View/Open |
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