标题： 新型亚砜与水的二元混合物：分子间结构、动态性质、热力学和团簇分析 显示英文标题

标题： Binary Mixtures of Novel Sulfoxides and Water: Intermolecular Structure, Dynamic Properties, Thermodynamics, and Cluster Analysis

摘要： 高级二烷基亚砜由于其能够穿透磷脂双层、溶解药物以及作为冷冻保护剂的能力，在生物医学科学领域引起了关注。 与水的分子间相互作用，作为活细胞的主要成分，决定了基于亚砜的人工系统在其潜在应用中的性能。 在此，我们使用经典分子动力学模拟了广泛组成的亚砜/水混合物，最高达到85重量百分比的亚砜，以确定结构、动力学和热力学随混合物组成的变化。 如发现，二乙基亚砜（DESO）和乙基甲基亚砜（EMSO）与水具有高度混溶性。 基于DESO和EMSO的水溶液表现出相似的结构和热力学性质，然而在整个组成范围内表现出截然不同的动力学性质。 在亚砜含量为30至50摩尔百分比之间，与理想混合物存在显著偏差，导致混合物的剪切粘度相对较高。 与水混合的自由能对于EMSO来说仅比DESO稍微有利一些。 这些结果首次量化了两种亚砜与水的高混溶性，并促使对所提出的混合物进行全面的体内研究。 显示英文摘要

摘要： Senior dialkyl sulfoxides constitute interest in the context of biomedical sciences due to their abilities to penetrate phospholipid bilayers, dissolve drugs, and serve as cryoprotectants. Intermolecular interactions with water, a paramount component of the living cell, determine performance the sulfoxide-based artificial systems in their prospective applications. Herein, we simulated a wide composition range of the sulfoxide/water mixtures, up to 85 w/w% sulfoxide using classical molecular dynamics to determine structure, dynamics, and thermodynamics as a function of the mixture composition. As found, both diethyl sulfoxide (DESO) and ethyl methyl sulfoxide (EMSO) are strongly miscible with water. DESO and EMSO based aqueous mixtures exhibit similar structure and thermodynamic properties, however, quite different dynamic properties over an entire range of compositions. Strong deviations from an ideal mixture between 30 50 mol% of sulfoxide content leads to relatively high shear viscosities of the mixtures. Free energy of mixing with water is only slightly more favorable for EMSO than for DESO. The results, for the first time, quantify high miscibilities of both sulfoxides with water and motivate comprehensive in vivo investigation of the proposed mixtures.