The molecular dynamics simulation of water clusters

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Abstract
Water clusters containing 15, 27, and 64 molecules have been investigated by molecular dynamics at various temperatures. Profiles for atomic density, the polarization vector, local energy, and the pressure tensor have been obtained. A simple way to calculate the local electric potential as an average Coulomb potential at a sphere of radius r has been offered that resulted in more reliable data. The orientation of water molecules at the surface has been studied in detail. The most probable position of the molecular plane has been shown to be perpendicular and of the dipole vector parallel to the surface. Two models of water molecules with different values of the quadrupole component Qzz along the dipole axis have been considered. The theoretical prediction of the proportionality of the surface potential and Qzz has been confirmed.

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