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首页> 外文期刊>The Journal of Chemical Physics >Non-equilibrium solvation dynamics in water-DMSO binary mixture: Composition dependence of non-linear relaxation
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Non-equilibrium solvation dynamics in water-DMSO binary mixture: Composition dependence of non-linear relaxation

机译：水 - DMSO二元混合物中的非平衡溶剂化动力学：非线性松弛的组成依赖性

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摘要

Because of a larger number of intermolecular interactions and configurations available to them, aqueous binary mixtures exhibit a variety of dynamics that are not seen in pure liquids, often hard to understand or predict, and have attracted considerable interest recently. Among all such solutions, mixtures of water and dimethyl sulfoxide (DMSO) stand out for their unique role in chemistry and biology. The low DMSO concentration regime of the water-dimethyl sulfoxide (DMSO) mixture is relevant in wide ranging chemical and biological processes. Interestingly, this low concentration regime is known to display a string of yet unexplained anomalies. We probe these anomalies in atomistic simulations by studying (i) equilibrium solvation dynamics both in the ground and the excited states of the probe separately and (ii) the non-equilibrium solvation dynamics subsequent to excitation at time t = 0 and then following the solvation process. The latter needed a large number of simulations to obtain a reliable average. We carried out such studies across a large number of compositions of the water-DMSO mixture. We find that the usually employed linear response approximation breaks down at those concentrations where binary mixtures display other anomalies. The non-linearity is reflected in substantially different solvent responses in the ground and in the excited states of the solute probe indole and also in non-equilibrium solvation. The difference is maximum near 20%-35% of the DMSO concentration regime. Published by AIP Publishing.
机译：由于较多的分子间相互作用和配置，水性二元混合物表现出在纯液体中没有看到的各种动态，通常很难理解或预测，并且最近吸引了相当大的利益。在所有此类溶液中，水和二甲基亚甲醚的混合物（DMSO）脱颖而出其在化学和生物学中的独特作用。水 - 二甲基亚甲醚（DMSO）混合物的低DMSO浓度方案在宽范围的化学和生物过程中是相关的。有趣的是，已知这种低浓度的制度显示一串尚未解释的异常。我们通过在地面和探针的平衡溶剂化动态分别研究（i）平衡状态和（ii）在时间t = 0次激发后的非平衡溶剂溶剂动态，然后在溶解后进行探针的兴奋状态来探测原子模拟中的这些异常过程。后者需要大量的模拟来获得可靠的平均水平。我们在水-DMSO混合物的大量组合物中进行了这些研究。我们发现通常采用的线性响应近似在二元混合物显示其他异常的那些浓度下分解。非线性在地面中的基本上不同的溶剂反应和溶质探针吲哚和非平衡溶剂中的激发态反射。差异最大近20％-35％的DMSO浓度制度。通过AIP发布发布。

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