Article
Molecular-dynamics ensembles: Fluctuations and correlations near the phase transitions
Author/s | Morales, Juan J.
Nuevo, María J. Rull Fernández, Luis Felipe |
Department | Universidad de Sevilla. Departamento de Física Atómica, Molecular y Nuclear |
Publication Date | 1993 |
Deposit Date | 2017-04-19 |
Published in |
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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, ... 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. |
Funding agencies | Comisión Interministerial de Ciencia y Tecnología (CICYT). España |
Project ID. | PB92-0523 |
Citation | 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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