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首页> 外文期刊>The Journal of Chemical Physics >Molecular-dynamics study of anomalous volumetric behavior of water-benzene mixtures in the vicinity of the critical region
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Molecular-dynamics study of anomalous volumetric behavior of water-benzene mixtures in the vicinity of the critical region

机译：临界区附近水-苯混合物异常体积行为的分子动力学研究

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Molecular-dynamics simulations of water-benzene mixtures at 573 K and pressures in the 85-140 bars range have been performed to examine local structure and dynamics of the mixtures,which exhibit anomalously large volume expansion on mixing as recently found by in situ near-infrared measurements.Fractional charges for a simple-point-charge-type potential of water were adjusted so as to reproduce liquid densities and the gas-to-liquid transition pressure of neat water at 573 K.A Lennard-Jones-type potential for benzene was used and the Lorentz-Berthelot combination rule was applied to the water-benzene interaction.Simulations with a N-P-T ensemble of 800-molecule system have been performed and the results reproduce well the anomalous volumetric behavior of the mixtures with the mole fraction of benzene in the 0.3-0.8 range.Pair distribution functions,coordination numbers,and self-diffusion coefficients for the mixtures are calculated,and it is suggested that the local structure around water molecules undergoes drastic change by dissolution of benzene in the vicinity of the critical region,but that around benzene molecules seems to be understood as that of ordinary liquid mixtures.
机译：水苯混合物在573 K压力和85-140 bar压力下的分子动力学模拟已经进行了研究，以检查混合物的局部结构和动力学，这在混合时表现出反常的大体积膨胀，这是最近在现场就近发现的。调整了水的单点电荷型电位的分形电荷，以再现液体密度，并使用了573 KA Lennard-Jones型苯的净水的液体密度和净水的气液转变压力用800分子系统的NPT整体进行了模拟，结果很好地再现了苯的摩尔分数为0.3的混合物的反常体积行为。 -0.8范围。计算了混合物的偶分布函数，配位数和自扩散系数，并建议在wa周围的局部结构通过在临界区域附近溶解苯，ter分子发生剧烈变化，但是苯分子周围的分子似乎被理解为普通液体混合物。

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