Artículos de revistas
Single-simulation determination of phase boundaries: A dynamic Clausius-Clapeyron integration method
Registro en:
Journal Of Chemical Physics. Amer Inst Physics, v. 115, n. 24, n. 11025, n. 11035, 2001.
0021-9606
WOS:000172683200003
10.1063/1.1420486
Autor
de Koning, M
Antonelli, A
Yip, S
Institución
Resumen
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. 115 24 11025 11035