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Title

Thermodynamic properties in the molecular dynamics ensemble applied to the Gaussian core model fluid

Author(s)

Mausbach, Peter;  Sadus, Richard J.

Abstract

The thermodynamic properties of pressure, energy, isothermal pressure coefficient, thermal expansion coefficient, isothermal and adiabatic compressibilities, isobaric and isochoric heat capacities, Joule-Thomson coefficient, and speed of sound are considered in a classical molecular dynamics ensemble. These properties were obtained using the treatment of Lustig [J. Chem. Phys. 100, 3048 (1994)] and Meier and Kabelac [J. Chem. Phys. 124, 064104 (2006)], whereby thermodynamic state variables are expressible in terms of phase-space functions determined directly from molecular dynamics simulations. The complete thermodynamic information about an equilibrium system can be obtained from this general formalism. We apply this method to the Gaussian core model fluid because the complex phase behavior of this simple model provides a severe test for this treatment. Waterlike and other anomalies are observed for some of the thermodynamic properties of the Gaussian core model fluid.

Publication type

Journal article

Research centre

Swinburne University of Technology. Faculty of Information and Communication Technologies. Centre for Molecular Simulation

Source

Journal of Chemical Physics, Vol. 134, no. 11 (Mar 2011), paper no. 114515

Publication year

2011

FOR Code(s)

0202 Atomic, Molecular, Nuclear, Particle and Plasma Physics;  0306 Physical Chemistry (Incl. Structural);  0904 Chemical Engineering

Keyword(s)

Anomalies;  Simulation;  Statistical thermodynamics;  Water

Publisher

American Institute of Physics

ISSN

0021-9606

Publisher URL

http://dx.doi.org/10.1063/1.3559678

Copyright

Copyright © 2011 American Institute of Physics. The published version of the paper is reproduced here with the kind permission of the publisher. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.

Additional information

The authors acknowledge support from the Deutsche Forschungsgemeinschaft (DFG).

Full text

Peer reviewed