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Effect of concentration on surfactant micelle shapes——A molecular dynamics study

Science china Chemistry 2005年第5期48卷 470-475页

作者： gao jian1.2. ge wei1.& li jinghai1.1. multiphase reaction laboratory,{1., Chinese Academy of Sciences, Beijing 1.0080, china 2. Graduate School of The Chinese Academy of Sciences, Beijing 1.0085, china multiphase {1. laboratory Institute of Process Engineering Chinese Academy of Sciences Beijing China Graduate School of The Chinese Academy of Sciences Beijing China

Many aspects of the behavior of surfactants have not been well understood due to the coupling of many different mechanisms. Computer simulation is, therefore, attractive in the sense that it can explore the effect of different mechanisms separately. In this paper, the shapes, structures and sizes of sodium dodecylbenzenesulfonate (SDBS) micelles under different con-centrations in an oil/water mixture were studied via molecular dynamics (MD) simulations using a simplified atomistic model which basically maintains the hydrophile and lipophile properties of the surfactant molecules. Above the critical micellar concentration (cmc), surfactant molecules ag-gregate spontaneously to form a wide variety of assemblies, from spherical to rodlike, wormlike and bilayer micelles. Changes in their ratios of the principle moments of inertia (g1.g3, g2/g3) in-dicated the transition of micelle shapes at different concentrations. The aggregation number of micelle is found to have a power-law dependence on surfactant concentration.

关键词： surfactant, MD simulation, sodium dodecylbenzenesulfonate, micelle shape.

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Molecular dynamics simulation of a single polymer in hydrophilic nano-slits

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Chinese Science Bulletin 2008年第17期53卷 2599-2606页

作者： REN Ying gao {1. ge wei li {1. HU GuoHua State Key laboratory of {1. Complex System Institute of Process Engineering Chinese Academy of Sciences Beijing 100090 China Graduate University of the Chinese Academy of Sciences Beijing 100039 China laboratory of Chemical {1. Sciences CNRS-ENSIC-INPL 1 rue Grandville BP 20451 Nancy 54001 France

The behavior of a single polyethylene polymer in aqueous solution confined between two hydrophilic walls is studied with molecular dynamics (MD) simulations. The thickness of the nano-slit ranges from 1.26 to 3.1. nm, which is comparative to the polymer dimension. A monotonic transition from 3D- to 2D-like configurations is observed as the distance between the two walls narrows. Monomers are compressed into several layers and the preferred bond orientations alternate between parallel and normal to the walls accordingly. The diffusivity in the direction parallel to the wall is always larger than the one perpendicular to it. Calculation of the entropy and enthalpy changes during the folding of the polymer chain alone cannot explain the spontaneous process. The corresponding increase in water entropy due to volume expansion may be large enough to result in the overall free energy decrease.

关键词：聚乙烯聚合体分子动力学模拟亲水性纳米裂缝

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