超分子拮抗盐聚集体的单层结构
Monolayer Structure of Supramolecular Antagonistic Salt Aggregates
摘要：
推测存在的单分子层的拮抗盐在油-水混合物留下了一些悬而未决的问题，除了他们的假设存在，包括他们的微观结构和稳定机制。在这里，我们模拟自发形成的超分子聚集体的拮抗盐四苯硼钠（NaBPh $_4$）在水和3-甲基吡啶（3-MP）在原子水平。我们表明，事实上，lamphalus形成的阴离子，由3-MP和水合钠抗衡离子包围的单分子层。要了解哪些热力学力驱动的聚集，我们比较了全原子模型与简化的盐，并表明，强疏水效应授予的大排除体积的阴离子，连同静电排斥，足以解释单分子lamydia的稳定性。
英文摘要：
The speculated presence of monomolecular lamellae of antagonistic salts in oil-water mixtures has left several open questions besides their hypothetical existence, including their microscopic structure and stabilization mechanism. Here, we simulate the spontaneous formation of supramolecular aggregates of the antagonistic salt sodium tetraphenylborate (NaBPh$_4$) in water and 3-methylpyridine (3-MP) at the atomistic level. We show that, indeed, the lamellae are formed by a monomolecular layer of the anion, enveloped by 3-MP and hydrated sodium counterions. To understand which thermodynamic forces drive the aggregation, we compare the full-atomistic model with a simplified one for the salt and show that the strong hydrophobic effect granted by the large excluded volume of the anion, together with electrostatic repulsion, suffice to explain the stability of the monomolecular lamellae.
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