712 固体壁の影響を強く受けるナノ空間での分子流動シミュレーション

概要

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Molecular dynamics simulation is performed on liquid-state nitrogen molecules flowing in a channel a few nanometers wide 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 standard molecular dynamics calculation cell. It yields a simulation with stochastic chemical potential control that may be thought as a hybrid GCMC-MD approach. We make a trial of generating molecular flow by temperature and chemical potential gradients between two control volumes. Models with round pore of various size are considered in order to estimate the effect of surrounding solid wall on flow. It is found that the existence of gradient in chemical potential accelerates the amount of flow.
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