Computing the Soret coefficient in aqueous mixtures using boundary driven nonequilibrium molecular dynamics.
Computing the Soret coefficient in aqueous mixtures using boundary driven nonequilibrium molecular dynamics.
复制标题
使用边界驱动的非平衡分子动力学计算水性混合物中的索雷系数。
DOI：
10.1063/1.1863872
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发表时间：
2005
期刊：
影响因子：
--
通讯作者：
B. Rousseau
中科院分区：
文献类型：
--
作者：
C. Nieto‐Draghi;J. Ávalos;B. Rousseau
我们已经计算了Soret系数在水溶液中的混合物使用边界驱动的非平衡分子动力学算法和标准的分子力场。这种特定方法的选择是合理的混合物的性质在这里研究。四种水溶液，包括甲醇，乙醇，丙酮，和二甲基亚砜（DMSO）已在环境条件下研究了不同的组合物。重现了水-醇混合物的实验行为，包括Soret系数随组成的符号变化，与现有的实验数据非常吻合。该方法已被应用于获得纯预测水-丙酮和水-DMSO没有实验数据是可访问的。在与水-醇混合物相同的组成范围内也观察到符号的变化。有人建议，性质和强度的分子间的相互作用，而不是质量或形状比的组件，占主导地位的行为的Soret系数与组合物在这里研究的水缔合混合物。
We have computed the Soret coefficient in aqueous mixtures using a boundary driven nonequilibrium molecular dynamics algorithm and standard molecular force fields. The choice of this specific approach is justified by the nature of the mixtures studied here. Four aqueous solutions, including methanol, ethanol, acetone, and dimethyl-sulfoxide (DMSO) have been studied at ambient conditions for different compositions. The experimental behavior of water-alcohol mixtures was reproduced, including the change of sign of the Soret coefficient with composition, in excellent agreement with existing experimental data. The methodology has been applied to obtain pure predictions for water-acetone and water-DMSO where no experimental data are accessible. A change of sign is also observed in the same range of composition as in water-alcohol mixtures. It is suggested that the nature and strength of the molecular interactions, rather than the mass or shape ratio of the components, dominates the behavior of the Soret coefficient versus composition for the aqueous associating mixtures studied here.