分子動力学法による液滴表面挙動の研究

概要

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The microscopic structures and behaviors of the liquid-vapor interface region are studied through molecular dynamics simulations of a liquid droplet which consists of Lennard-Jones particles (argon) or water (H_2O) molecules. The equilibrium properties of the simulated droplets are compared with the bulk values in the saturation states. A remarkable discontinuity of the local density is observed in the visualized instantaneous liquid-vapor boundary. The surface molecules are defined for each moment according to the number of neighbor molecules. The anisotropic local structures surrounding each molecule in the interface region are represented by two-dimensional pair distribution functions. In the case of water, the pair distribution functions also show the orientation of the surface molecules, which basically agree with the reported trends. The far infrared spectrum of the surface molecules of water is calculated and its relationship to the microscopic structures in the interface region is studied.
一般社団法人日本機械学会の論文
1995-02-25