An Extended van der Waals Equation of State Based on Molecular Dynamics Simulation

Yosuke KATAOKA* and Yuri YAMADA

Department of Chemical Science and Technology, Faculty of Bioscience and Applied Chemistry, Hosei University
3-7-2 Kajino-cho, Koganei, Tokyo 184-8584, Japan

(Received: February 9, 2009; Accepted for publication: July 7, 2009; Advance publication: August 24, 2009)

  Molecular dynamics simulations on the Lennard-Jones system are performed to obtain the pVT and UVT relations. An extended van der Waals equation of state (EOS) is derived by statistical mechanics on the perturbation approximation. A hard sphere system is used as the reference system. The attraction energy term in the canonical ensemble partition function is extended by a cluster expansion. The new EOS includes three parameters, two of which are the interaction parameters in the Lennard-Jones interaction. The last parameter is the effective volume of the hard sphere system. The extended van der Waals EOS reproduces the pVT and UVT relations, at least qualitatively, whereas the original van der Waals EOS can explain only the pVT relation.

キーワード: Extended van der Waals equation of state, Lennard-Jones system, Molecular dynamics simulation


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