A molecular dynamical study of the mutual diffusion coefficient and cooperative motion in a 2-dimensional aqueous solution.

概要

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Constant-temperature constant-pressure molecular dynamics simulations of a two-dimensional aqueous solution-like system are performed at many temperatures under a constant pressure. The total number of molecules in the system is 576, and the mole fraction of the solute is 0.5. The mutual diffusion coefficient, the kinetic diffusion coefficient, and the velocity correlation between different molecules are thus obtained. The reduced kinetic diffusion coefficient has a maximum at an intermediate temperature under a constant pressure. This feature is consistent with the temperature dependence of the mean-square-concentration fluctuations. The lifetime of the local structure is estimated from the cross-correlation function of displacement, which is computed from the time-averaged configurations, where the average period is several times longer than the velocity-autocorrelation time. The correlation length of the local concentration fluctuations is obtained and compared with the snapshots of the configurations at several temperatures. The dynamical properties are qualitatively in agreement with those of an alcohol–water mixture.
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