Molecular Simulation of a Dichain Surfactant/Water/Carbon Dioxide System. 1. Structural Properties of Aggregates
Molecular Simulation of a Dichain Surfactant/Water/Carbon Dioxide System. 1. Structural Properties of Aggregates
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DOI：
10.1021/la000554f
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发表时间：
2001-02
期刊：
影响因子：
3.9
通讯作者：
S. Salaniwal;Shengting Cui;†‡ and H. D. Cochran;P. Cummings
中科院分区：
文献类型：
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作者：
S. Salaniwal;Shengting Cui;†‡ and H. D. Cochran;P. Cummings
对双链表面活性剂+水+二氧化碳（溶剂）体系进行分子动力学模拟，研究体系中形成的反胶束状表面活性剂聚集体的结构特性。该模拟使用表面活性剂分子的详细且真实的分子模型以及水和溶剂分子的明确表示，以便能够与先前的实验（小角度中子散射）研究进行定量比较。发现模拟结果与实验值相当吻合。模拟表明，表面活性剂聚集体的尺寸和形状取决于它们的水与表面活性剂的比率。较高的水与表面活性剂的比例会产生更大且更球形的聚集体。表面活性剂分子的两个不同尾部在二氧化碳中表现出不同的构象，表明了不同的亲二氧化碳行为。全氟烷烃尾部呈现比烷烃尾部更延伸的构象。水体的微观结构...
Molecular dynamics simulation of a dichain surfactant + water + carbon dioxide (solvent) system is performed to study the structural properties of reversed micelle-like surfactant aggregates formed in the system. The simulations use a detailed and realistic molecular model for the surfactant molecule and explicit representation of the water and solvent molecules to enable quantitative comparisons with a prior experimental (small-angle neutron scattering) study. The results of the simulation are found to be in reasonable agreement with experimental values. The simulations show that the size and shape of the surfactant aggregates depends on their water-to-surfactant ratio. A higher water-to-surfactant ratio results in larger and more spherical aggregates. The two distinct tails of the surfactant molecule exhibit different conformations in carbon dioxide indicating contrasting CO2-philic behavior. The perfluoroalkane tails assume more extended conformation than the alkane tails. The microstructure of the aqu...