MOLECULAR DYNAMICS SIMULATION FOR THE CLUSTERING PROCESS BY TEMPERATURE CONTROL

T. Ikeshoji
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T. Ikeshoji: National Institute for Advanced Interdisciplinary Research Institute, 1-1-4 Higashi, Tsukuba, Ibaraki 305, Japan

Surface Review and Letters (SRL), 1996, vol. 03, issue 01, 247-251

Abstract: The clusterization process from gas states of Lennard–Jones (L–J) potential atom and water molecule of the TIP4P model was simulated by the molecular dynamics calculation with a constant-temperature thermostat at 0.1 (reduced unit) for the L–J atom system and at 200 K for the water molecule. The linear relationship between the logarithm of the populatlon and the cluster size was observed with no significant peak. The inner temperature of clusters was higher than the system temperature. Structure parameters derived from the inertia of clusters gave the following information on the structure. Clusters grow at first in linear or planar structure. Dipole interaction of water molecules favors more linear structure at the beginning of the cluster formation. Clusters around 13 L–J atoms become highly spherical and water clusters of 3–5 members become rings, after lowering of the temperature.

Date: 1996
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DOI: 10.1142/S0218625X96000486

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