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| 分子动力学模拟研究盐离子对十二烷基硫酸钠胶束溶液中亲水亲油协调机制的影响 | |
| 引用本文： | 高健,任瑛,葛蔚. 分子动力学模拟研究盐离子对十二烷基硫酸钠胶束溶液中亲水亲油协调机制的影响[J]. 中国化学工程学报, 2009, 17(4): 654-660. DOI: 10.1016/S1004-9541(08)60259-1 |
| 作者姓名： | 高健 任瑛 葛蔚 |
| 作者单位： | State Key Lab of Multi-phase Complex System, Institute of Process Engineering, CAS, Beijing 100190, China ; Graduate University of the Chinese Academy of Sciences, Beijing 100039, China ; |
| 基金项目： | the Outstanding Overseas Research Team Project of the Chinese Academy of Sciences，国家自然科学基金，the Research Fund of Key Lab for Nanomatcrials |
| 摘 要： | The presence of salt has a profound effect on the size, shape and structure of sodium dodecyl sulfate (SDS) micelles. There have been a great number of experiments on SDS micelles in the presence and absence of salt to study this complex problem. Unfortunately, it is not clear yet how electrolyte ions influence the structure of micelles. By describing the compromise between dominant mechanisms, a simplified atomic model of SDS in presence of salt has been developed and the molecular dynamics (MD) simulations of two series of systems with different concentrations of salt and charges of ion have been performed. Polydispersity of micelle size is founded at relatively high concentration of SDS and low charge of cation. Although the counter-ion pairs with head groups are formed, the transition of micelle shape is not observed because the charge of cation is not enough to neutralize the polar of micelle surface. |
| 关 键 词： | molecular dynamics simulation compromise sodium dodecyl sulfate salt micelle |
| 收稿时间： | 2008-11-12 |
| 修稿时间： | 2009-5-25 |
Molecular Dynamics Simulation of Effect of Salt on the Compromise of Hydrophilic and Hydrophobic Interactions in Sodium Dodecyl Sulfate Micelle Solutions |
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| GAO Jian,REN Ying,GE Wei. Molecular Dynamics Simulation of Effect of Salt on the Compromise of Hydrophilic and Hydrophobic Interactions in Sodium Dodecyl Sulfate Micelle Solutions[J]. Chinese Journal of Chemical Engineering, 2009, 17(4): 654-660. DOI: 10.1016/S1004-9541(08)60259-1 | |
| Authors: | GAO Jian REN Ying GE Wei |
| Affiliation: | State Key Lab of Multi-phase Complex System, Institute of Process Engineering, CAS, Beijing 100190, China Graduate University of the Chinese Academy of Sciences, Beijing 100039, China |
| Abstract: | The presence of salt has a profound effect on the size, shape and structure of sodium dodecyl sulfate (SDS) micelles. There have been a great number of experiments on SDS micelles in the presence and absence of salt to study this complex problem. Unfortunately, it is not clear yet how electrolyte ions influence the structure of micelles. By describing the compromise between dominant mechanisms, a simplified atomic model of SDS in presence of salt has been developed and the molecular dynamics (MD) simulations of two series of systems with different concentrations of salt and charges of ion have been performed. Polydispersity of micelle size is founded at relatively high concentration of SDS and low charge of cation. Although the counter-ion pairs with head groups are formed, the transition of micelle shape is not observed because the charge of cation is not enough to neutralize the polar of micelle surface. |
| Keywords: | molecular dynamics simulation compromise sodium dodecyl sulfate salt micelle |
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