C231 分子シミュレーションにおける局所的な圧力とエネルギー流束の計算手法

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  • Pressure tensor and energy flow calculations in a local volume in molecular simulation

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Equations of the local pressure tensor proposed by Irving and Kirkwood and those reformulated by Schofield and Henderson were carefully reviewed. We found that it is not true that any integration contour appeared in the equations gives the same pressure tensors, which has been believed since Schofield and Henderson's work. An example is Harasima's contour. Unphysical pressure profile was obtained by this contour in the uniform and equilibrium liquid. Irving-Kirkwood's contour gives the reasonable (uniform) pressure profile.

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