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|Title:||Single-simulation determination of phase boundaries: a dynamic Clausius–Clapeyron integration method|
|Author:||Koning, Maurice de|
|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.|
|Editor:||American Institute of Physics|
|Citation:||Journal Of Chemical Physics. Amer Inst Physics, v. 115, n. 24, n. 11025, n. 11035, 2001.|
|Appears in Collections:||IFGW - Artigos e Outros Documentos|
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