Phase Transition of Minute Argon Microcluster in Molecular Dynamics Simulations

Yosuke UEDA*, Yuri YAMADA and Yosuke KATAOKA

Department of Materials Chemistry, Faculty of Engineering, Hosei University
3-7-2 Kajino, Koganei, Tokyo, Japan 184-8584

(Received: April 25, 2002; Accepted for publication: August 6, 2002; Published on Web: September 3, 2002)

Argon microcluster constituted by 8 molecules was calculated to investigate phase transition from cohesive phase to vapor phase by the molecular dynamics method ("MD method"). The microcluster was calculated under various setting conditions such as changing career gas number and pressure in order to find the optimal setup for observing the phase transition. Then various thermodynamics quantities (internal energy, enthalpy, heat capacity, entropy and free energy) were obtained under the optimal setup conditions. And the calculation results of MD were compared to the results of the Monte Carlo method ("MC method") in order to examine the suitability of the setting condition of MD method, reliability of the obtained thermodynamic quantity and accuracy of leading procedure from internal energy to free energy.

Keywords: Phase transition, Microcluster, Molecular dynamics method, Monte Carlo method, Career gas, Pressure, Lennard-Jones potential


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