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Molecular-dynamics ensembles: Fluctuations and correlations near the phase transitions

 

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Author: Morales, Juan J.
Nuevo, María J.
Rull Fernández, Luis Felipe
Department: Universidad de Sevilla. Departamento de Física Atómica, Molecular y Nuclear
Date: 1993
Published in: Physical Review B-Condensed Matter, 48 (13), 9216-9222.
Document type: Article
Abstract: Computer simulations of liquid and solid systems very close to the melting-freezing transition zone have been performed for the microcanonical, canonical, and isothermal-isobaric molecular-dynamics ensembles. Temperature, pressure, and density fluctuations were studied over long evolution times, and graphical and analytical statistical-error methods were used to investigate correlations in the data. The Nosé-Hoover (NH) method combined with the Toxvaerd algorithm is proposed as a correct method of obtaining the true fluctuation and correlation of the thermodynamic variables in the system, because the temperature and/or pressure constraints in the NH method do not affect the dynamical evolution of the system, and because the fifth-order Toxvaerd algorithm gives very accurate behavior for the correlations, as has been shown in recent studies.
Cite: Morales, J.J., Nuevo, M.J. y Rull Fernández, L.F. (1993). Molecular-dynamics ensembles: Fluctuations and correlations near the phase transitions. Physical Review B-Condensed Matter, 48 (13), 9216-9222.
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URI: http://hdl.handle.net/11441/57891

DOI: 10.1103/PhysRevB.48.9216

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