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Type: Artigo
Title: Efficient method to include nuclear quantum effects in the determination of phase boundaries
Author: Brito, B. G. A.
Antonelli, A.
Abstract: We developed a methodology to assess nuclear quantum effects in phase boundaries calculations that is based on the dynamical integration of Clausius-Clapeyron equation using path integral simulations. The technique employs non-equilibrium simulations that are very efficient. The approach was applied to the calculation of the melting line of Ne in an interval of pressures ranging from 1 to 3366 bar. Our results show a very good agreement with both experimental findings and results from previous calculations. The methodology can be applied to solid and liquid phases, without limitations regarding anharmonicities. The method allows the computation of coexistence lines for wide intervals of pressure and temperature using, in principle, a single simulation.
Subject: Físico-química
Eletrônica quântica
Química quântica
Country: Estados Unidos
Editor: American Institute of Physics
Citation: Journal Of Chemical Physics. Amer Inst Physics, v. 137, n. 3, 2012.
Rights: fechado
Identifier DOI: 10.1063/1.4734317
Date Issue: 2012
Appears in Collections:IFGW - Artigos e Outros Documentos

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