410 金属表面へ付着する氷の変形挙動の分子動力学シミュレーション(OS05-3 表面・薄膜)(OS05 電子・原子シミュレーションに基づく材料特性評価)

概要

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This paper reports molecular dynamics simulation of deformation behavior in ice structure accreting to metal surface. Microscopic shear deformation mecahnism of ice is considered. Water molecules are treated as rigid rotors interacting with SPC potential function. Ewald summation technique is adopted for the precise evaluation of the long-range(Coulomb) force. A calculation model includes interface region between ice and Pt wall as well as free surface region. Constant velocity is applied to the surface region in order to produce shear deformation in the whole calculation cell. Calculation is performed under constant freezing temperature. In the vicinity of interface region, slip is found between molecular layers and diffusional or rotational motion seems to occur there. This is mainly because, though the strong bonding of ice constituents to Pt surface with their preferable ordered structure resists, whole ice structure has to be deformed subjected to the external loading condition.
一般社団法人日本機械学会の論文
2001-11-27