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首页> 美国卫生研究院文献>other >Unraveling the Differential Aggregation of Anionic and Nonionic Monorhamnolipids at Air–Water and Oil–Water Interfaces: A Classical Molecular Dynamics Simulation Study
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Unraveling the Differential Aggregation of Anionic and Nonionic Monorhamnolipids at Air–Water and Oil–Water Interfaces: A Classical Molecular Dynamics Simulation Study

机译：揭示空气-水和油-水界面上阴离子和非离子单链单脂类的差异聚集：经典分子动力学模拟研究

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摘要

The molecular structure of a surfactant molecule is known to have a great effect on the interfacial properties. We employ molecular dynamics simulations for a detailed atomistic study of monolayers of the nonionic and anionic form of the most common congener of monorhamnolipids, α-rhamnopyranosyl-β-hydroxydecanoyl-β-hydroxydecanoate ((R,R)-Rha–C10-C10), at the air–water and oil–water interfaces. An atomistic-level understanding of monolayer aggregation is necessary to explain a recent experimental observation indicating that nonionic and anionic Rha–C10-C10 show surprisingly different surface area per molecule at the critical micelle concentration. Surface-pressure analysis, interface formation energy calculations, and mass density profiles of the monolayers at the air–water interface show similar properties between nonionic and anionic Rha–C10-C10 aggregation. It is found that there is a significant difference in the headgroup conformations of Rha–C10-C10 in the nonionic and anionic monolayers. Hydrogen bonding interactions between the Rha–C10-C10 molecules in the monolayers is also significantly different between nonionic and anionic forms. Representative snapshots of the simulated system at different surface concentrations show the segregation of molecular aggregates from the interface into the bulk water in the anionic Rha–C10-C10 monolayer at higher concentrations, whereas in the nonionic Rha–C10-C10 monolayer, the molecules are still located at the interface. The present work provides insight into the different aggregation properties of nonionic and anionic Rha–C10-C10 at the air–water interface. Further analyses were carried out to understand the aggregation behavior of nonionic and anionic Rha–C10-C10 at the oil–water interface. It is observed that the presence of oil molecules does not significantly influence the aggregation properties of Rha–C10-C10 as compared to those of the air–water interface.
机译：已知表面活性剂分子的分子结构对界面性质有很大影响。我们使用分子动力学模拟对单鼠李糖脂最常见同类物的非离子和阴离子形式的单层进行详细的原子性研究，α-鼠李糖吡喃糖基-β-羟基癸酰基-β-羟基癸酸酯（（R，R）-Rha–C10-C10） ，在空气-水和油-水界面处。对单层聚集的原子级理解是解释最近的实验观察所必需的，该实验表明非离子和阴离子Rha-C10-C10在临界胶束浓度下每个分子的表面积出人意料地不同。在空气-水界面的单层表面压力分析，界面形成能计算和质量密度分布图显示，非离子和阴离子Rha-C10-C10聚集体具有相似的特性。发现在非离子和阴离子单层中，Rha–C10-C10的头基构象存在显着差异。非离子形式和阴离子形式之间，单层Rha-C10-C10分子之间的氢键相互作用也显着不同。模拟系统在不同表面浓度下的代表性快照显示，在较高浓度下，阴离子Rha-C10-C10单层中分子聚集体从界面向大量水的分离，而在非离子状Rha-C10-C10单层中，分子是聚集的。仍然位于界面上。本工作提供了对非离子和阴离子Rha-C10-C10在空气-水界面的不同聚集特性的见解。进行了进一步的分析，以了解非离子和阴离子Rha-C10-C10在油水界面的聚集行为。可以观察到，与空气-水界面相比，油分子的存在不会显着影响Rha-C10-C10的聚集性质。

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