双链阴离子表面活性剂1-烷基-癸基磺酸钠在气/液界面聚集行为:分子动力学模拟研究

引用本文: 陈贻建, 周洪涛, 葛际江, 徐桂英. 双链阴离子表面活性剂1-烷基-癸基磺酸钠在气/液界面聚集行为:分子动力学模拟研究[J]. 物理化学学报, 2017, 33(6): 1214-1222. doi: 10.3866/PKU.WHXB201704075 shu

Citation: CHEN Yi-Jian, ZHOU Hong-Tao, GE Ji-Jiang, XU Gui-Ying. Aggregation Behavior of Double-Chained Anionic Surfactant 1-C_m-C₉-SO₃Na at Air/Liquid Interface: Molecular Dynamics Simulation[J]. Acta Physico-Chimica Sinica, 2017, 33(6): 1214-1222. doi: 10.3866/PKU.WHXB201704075 shu

双链阴离子表面活性剂1-烷基-癸基磺酸钠在气/液界面聚集行为:分子动力学模拟研究

1.
中国石油大学(华东)石油工程学院, 山东青岛 266580;
2.
山东大学胶体与界面化学教育部重点实验室, 济南 250100
基金项目:
山东省自然科学基金重点项目（ZR2014EZ002）和国家自然科学基金项目（51574266）资助

摘要: 采用分子动力学模拟方法研究了双链阴离子表面活性剂1-烷基-癸基磺酸钠（1-C_m-C₉-SO₃Na）在气/液界面的聚集行为。通过分析体系中各组分的密度分布和径向分布函数，考察了m大小对其界面性质的影响。结果表明：随着m的增大，表面活性剂的疏水性增强，疏水碳链的倾斜角也随之降低；m=4时，1-C₄-C₉-SO₃Na分子采用平躺的方式在界面上聚集，S-Na⁺和S-S的相互作用最大，极性头基的水化能力最弱。通过模拟和实验对比得出，m增加到4个时，对该类双链阴离子表面活性剂性能的提高最显著。

关键词:

分子动力学模拟,1-烷基-癸基磺酸钠(1-C_m-C₉-SO₃Na)
/ 气-液界面,聚集行为

English

Aggregation Behavior of Double-Chained Anionic Surfactant 1-C_m-C₉-SO₃Na at Air/Liquid Interface: Molecular Dynamics Simulation

1.
College of Petroleum Engineering, China University of Petroleum(Huadong), Qingdao 266580, Shandong Province, P. R. China;
2.
Key Laboratory of Colloid and Interface Chemistry, Shandong University, Ministry of Education, Jinan 250100, P. R. China
Received Date: 13 October 2016
Revised Date: 28 February 2017
Available Online: 07 April 2017
Fund Project:
The project was supported by the Shandong Provincial Natural Science Foundation, China (ZR2014EZ002) and National Natural Science Foundation of China (51574266).

Abstract: The aggregation behavior of the double-chained anionic surfactant 1-alkyl-decyl sodium sulfonate (1-C_m-C₉-SO₃-Na) at the air/liquid interface was investigated using molecular dynamics simulation. The influences of the m value on the interfacial properties of the surfactant were compared using density profile and radial distribution function (RDF). The results showed that the hydrophobic ability of the surfactant increase and the slant angles of hydrophobic carbon chains decrease with increasing m. For m=4, the 1-C₄-C₉-SO₃Na form aggregates by lying on the interface; the S-S and S-Na⁺ interactions are the highest for m=4 among all systems studied, while the hydration ability of its polar head is the weakest. The simulation and experimental results show that the interfacial performance is the best for 1-C₄-C₉-SO₃Na.

Key words:

Molecular dynamics simulation
/ 1-Alkyl-decyl sodium sulfonate

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1.
沈阳化工大学材料科学与工程学院沈阳 110142

双链阴离子表面活性剂1-烷基-癸基磺酸钠在气/液界面聚集行为:分子动力学模拟研究

English

Aggregation Behavior of Double-Chained Anionic Surfactant 1-C_m-C₉-SO₃Na at Air/Liquid Interface: Molecular Dynamics Simulation

CCS Chemistry：嵌段共聚物自组装成 “三明治”二维有机材料，实现纳米级压力传感功能

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CCS Chemistry：工作高效不疲劳，只须让催化剂动起来

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通讯作者: 陈斌, bchen63@163.com

中国化学会秘书处

双链阴离子表面活性剂1-烷基-癸基磺酸钠在气/液界面聚集行为:分子动力学模拟研究

English

Aggregation Behavior of Double-Chained Anionic Surfactant 1-Cm-C9-SO3Na at Air/Liquid Interface: Molecular Dynamics Simulation

CCS Chemistry：嵌段共聚物自组装成 “三明治”二维有机材料，实现纳米级压力传感功能

CCS Chemistry：颜徐州、鲍哲南： 你的皮肤可能是一片SPMs

CCS Chemistry：工作高效不疲劳，只须让催化剂动起来

CCS Chemistry：静电组装导向聚合- 聚电解质纳米凝胶量化制备新策略

CCS Chemistry：金黄色葡萄球菌醛基脱氢酶是如何识别特异性底物的？

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通讯作者: 陈斌, bchen63@163.com

中国化学会秘书处

Aggregation Behavior of Double-Chained Anionic Surfactant 1-C_m-C₉-SO₃Na at Air/Liquid Interface: Molecular Dynamics Simulation

CCS Chemistry：颜徐州、鲍哲南：你的皮肤可能是一片SPMs