Monte Carlo versus molecular dynamics simulations in heterogeneous systems: An application to the n-pentane liquid-vapor interface

Florent Goujon; Patrice Malfreyt; Jean-Marc Simon; Anne Boutin; Bernard Rousseau; Alain H. Fuchs

doi:10.1063/1.1819868

journal article Dec 22, 2004

Monte Carlo versus molecular dynamics simulations in heterogeneous systems: An application to the n-pentane liquid-vapor interface

Florent Goujon

Patrice Malfreyt Jean-Marc Simon Anne Boutin

Bernard Rousseau Alain H. Fuchs

The Journal of Chemical Physics Vol. 121 No. 24 pp. 12559-12571 · AIP Publishing

View at Publisher Save 10.1063/1.1819868

Abstract

The Monte Carlo (MC) and molecular dynamics (MD) methodologies are now well established for computing equilibrium properties in homogeneous fluids. This is not yet the case for the direct simulation of two-phase systems, which exhibit nonuniformity of the density distribution across the interface. We have performed direct MC and MD simulations of the liquid-gas interface of n-pentane using a standard force-field model. We obtained density and pressure components profiles along the direction normal to the interface that can be very different, depending on the truncation and long range correction strategies. We discuss the influence on predicted properties of different potential truncation schemes implemented in both MC and MD simulations. We show that the MD and MC profiles can be made in agreement by using a Lennard-Jones potential truncated via a polynomial function that makes the first and second derivatives of the potential continuous at the cutoff distance. In this case however, the predicted thermodynamic properties (phase envelope, surface tension) deviate from experiments, because of the changes made in the potential. A further readjustment of the potential parameters is needed if one wants to use this method. We conclude that a straightforward use of bulk phase force fields in MD simulations may lead to some physical inconsistencies when computing interfacial properties.

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References

Details

Published: Dec 22, 2004
Vol/Issue: 121(24)
Pages: 12559-12571

Authors

F

Florent Goujon

Laboratoire de Thermodynamique des Solutions et des Polymères, UMR CNRS 6003, Université Blaise Pascal, 63177 Aubiere Cedex, France

P

Patrice Malfreyt

Laboratoire de Thermodynamique des Solutions et des Polymères, UMR CNRS 6003, Université Blaise Pascal, 63177 Aubiere Cedex, France

J

Jean-Marc Simon

Laboratoire de Recherches sur la Réactivité des Solides, UMR CNRS 5613, Université de Bourgogne, BP 47870, 21078 Dijon Cedex, France

A

Anne Boutin

Laboratoire de Chimie Physique, UMR CNRS 8000, Université Paris-Sud, 91405 Orsay, France

B

Bernard Rousseau

Laboratoire de Chimie Physique, UMR CNRS 8000, Université Paris-Sud, 91405 Orsay, France

A

Alain H. Fuchs

Laboratoire de Chimie Physique, UMR CNRS 8000, Université Paris-Sud, 91405 Orsay, France

Cite This Article

Florent Goujon, Patrice Malfreyt, Jean-Marc Simon, et al. (2004). Monte Carlo versus molecular dynamics simulations in heterogeneous systems: An application to the n-pentane liquid-vapor interface. The Journal of Chemical Physics, 121(24), 12559-12571. https://doi.org/10.1063/1.1819868

Monte Carlo versus molecular dynamics simulations in heterogeneous systems: An application to the n-pentane liquid-vapor interface

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