| 非离子表面活性剂在气液界面的分子动力学模拟 |
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| 引用本文： | 李晓锋,李应成,吴智勇,谢在库,范康年.非离子表面活性剂在气液界面的分子动力学模拟[J].化学学报,2011,69(19):2235-2240. |
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| 作者姓名： | 李晓锋 李应成 吴智勇 谢在库 范康年 |
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| 作者单位： | 1. 中石化上海石油化工研究院,上海,201208
2. 复旦大学化学系,上海,200433 |
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| 摘 要： | 采用分子动力学方法研究了十二烷基醇聚氧乙烯醚系列非离子表面活性剂单分子层在气液界面的微观结构,并通过表面张力的计算考察了表面活性剂分子结构与性能的关系.研究结果表明,随着表面活性剂分子乙氧基基团个数的增加,模拟所得的表面张力的变化趋势与实验一致,所有分子的计算误差在5 mN·m-1以内.同时,随着乙氧基基团数目的增加,...
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| 关 键 词： | 非离子表面活性剂 气液界面 分子动力学 表面张力 |
Molecular Dynamics Simulations of Nonionic Surfactant at the Air/water Interface |
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| Li,Xiaofeng,a Li,Yingchenga Wu,Zhiyonga Xie,Zaikua Fan,Kangnianb.Molecular Dynamics Simulations of Nonionic Surfactant at the Air/water Interface[J].Acta Chimica Sinica,2011,69(19):2235-2240. |
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| Authors: | Li Xiaofeng a Li Yingchenga Wu Zhiyonga Xie Zaikua Fan Kangnianb |
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| Institution: | Li,Xiaofeng,a Li,Yingchenga Wu,Zhiyonga Xie,Zaikua Fan,Kangnianb(aShanghai Research Institute of Petrochemical Technology,SINOPEC,Shanghai 201208)(bDepartment of Chemistry,Fudan University,Shanghai 200433) |
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| Abstract: | Molecular dynamics simulations have been carried out to study the microscopic properties of monolayer of monododecyl ethers of poly-oxyethylene glycol absorbed at the air/water interface.The struc-ture-behavior relationship was investigated through the calculation of the interfacial tension.The calculated interfacial tensions with the number of ethylene oxide groups agree well with the experimental data with the error within 5 mNom-1.The thickness of the hydrophilic parts increased as the increasing of ethy... |
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| Keywords: | nonionic surfactant air/water interface molecular dynamics interfacial tension |
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