Abstract

All-atom molecular dynamics has been employed to study the processes of self-aggregation and solubilization in aqueous solutions that contain decane, ionic and nonionic surfactants, and additives of salts. In particular, micellization of an anionic surfactant (sodium dodecyl sulfate) in an aqueous solution has been simulated in the presence of a hydrocarbon (decane) at preset temperature and pressure and different initial surfactant and hydrocarbon concentrations in the solution. Moreover, self-aggregation has been simulated in systems containing water, decane, and a mixture of anionic (sodium dodecyl sulfate) and nonionic (hexaethylene glycol monodecyl ether, C₁₀E₆) both in a salt-free solution and in the presence of sodium chloride, calcium chloride, or a mixture thereof. Diffusion coefficients have been calculated for aggregates consisting of hydrocarbon and surfactant aggregates, and the viscosities of corresponding aqueous solutions have been estimated. The viscosities have been calculated in simulation cells containing either one or several aggregates.

中文翻译：

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由表面活性剂和癸烷分子组成的聚集体在水溶液中的癸烷溶解和扩散的分子动力学

摘要

全原子分子动力学已被用于研究在含有癸烷、离子和非离子表面活性剂以及盐添加剂的水溶液中的自聚集和增溶过程。特别是，在预设温度和压力下，以及溶液中不同初始表面活性剂和烃浓度的烃（癸烷）存在下，模拟了水溶液中阴离子表面活性剂（十二烷基硫酸钠）的胶束化。此外，在含有水、癸烷以及阴离子（十二烷基硫酸钠）和非离子（六乙二醇单癸基醚，C ₁₀ E ₆) 在无盐溶液和氯化钠、氯化钙或其混合物的存在下。计算了由碳氢化合物和表面活性剂聚集体组成的聚集体的扩散系数，并估计了相应水溶液的粘度。粘度是在包含一种或多种聚集体的模拟单元中计算得出的。