903 ナノ空間に制約された液体の流動シミュレーション : DCV-GCMD法の導入(OS-2 分子動力学法)

概要

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Molecular dynamics simulation is performed on liquid-state nitrogen molecules flowing in a channel with a width of a few nanometers by using the dual control volume grand canonical molecular dynamics (DCV-GCMD) method. The DCV-GCMD method employs two local control volumes for chemical potential control via particle creation/deletion as in grand canonical Monte Carlo simulation. The control volumes are inserted in a calculation cell yielding a simulation with stochastic chemical potential control. In this study, an example calculation is presented for a simple Lennard-Jones system. It is shown that flow is realized in the system by slightly additional velocity though there is sudden decrease or increase between control volumes and other regions in distributions of streaming velocity, number density, and temperature.
一般社団法人日本機械学会の論文
2001-03-16