Molecular dynamics simulation of four typical surfactants in aqueous solution

Shi Peng; Zhang Hui; Lin Lin; Song Chunhui; Chen Qingguo; Li Zesheng

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Molecular dynamics simulation of four typical surfactants in aqueous solution

机译：四种典型表面活性剂在水溶液中的分子动力学模拟

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The thermodynamic values of the four surfactants, anionic surfactants, nonionic surfactants, zwitterion surfactants and gemini surfactants, were calculated by molecular dynamics simulation. The calculated results of thermodynamic parameters showed that the four surfactant can form micelles spontaneously. The mainly force for micellization process is entropy-driven, and as the temperature increases, the entropy-driven contribution is gradually reduced. There are linear enthalpy-entropy compensation phenomena for the four surfactants. Among the studied four surfactants, the gemini surfactant is the easiest to form micelles and has good stability, the zwitterion surfactant is the second, and the anionic surfactant is the least stable.

机译：通过分子动力学模拟计算四种表面活性剂，阴离子表面活性剂，非离子表面活性剂，两性离子表面活性剂和Gemini表面活性剂的热力学值。热力学参数的计算结果表明，四种表面活性剂可以自发地形成胶束。胶束化过程的主要力是熵驱动的，随着温度升高，熵驱动的贡献逐渐减少。四种表面活性剂有线性焓熵补偿现象。在研究的四个表面活性剂中，Gemini表面活性剂是最容易形成胶束并且具有良好的稳定性，乳末端表面活性剂是第二，并且阴离子表面活性剂是最不稳定的。

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来源
《RSC Advances》 |2019年第6期|共8页
作者
Shi Peng; Zhang Hui; Lin Lin; Song Chunhui; Chen Qingguo; Li Zesheng;
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作者单位

Harbin Univ Sci &

Technol Coll Mat Sci &

Engn Coll Chem &

Environm Engn Harbin 150080 Heilongjiang Peoples R China;

Harbin Univ Sci &

Technol Coll Mat Sci &

Engn Coll Chem &

Environm Engn Harbin 150080 Heilongjiang Peoples R China;

Harbin Univ Sci &

Technol Coll Mat Sci &

Engn Coll Chem &

Environm Engn Harbin 150080 Heilongjiang Peoples R China;

Harbin Univ Sci &

Technol Coll Mat Sci &

Engn Coll Chem &

Environm Engn Harbin 150080 Heilongjiang Peoples R China;

Harbin Univ Sci &

Technol Coll Mat Sci &

Engn Coll Chem &

Environm Engn Harbin 150080 Heilongjiang Peoples R China;

Beijing Inst Technol Sch Chem Minist Educ Key Lab Cluster Sci Beijing 100081 Peoples R China;

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正文语种 eng
中图分类化学;
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1. Molecular dynamics simulation of four typical surfactants in aqueous solution [J] . Shi Peng, Zhang Hui, Lin Lin, RSC Advances . 2019,第6期

机译：四种典型表面活性剂在水溶液中的分子动力学模拟
2. Molecular Arrangement of a Mixture of Organosulfur Surfactants at the Aqueous Solution–Vapor Interface Studied by Photoelectron Intensity and Angular Distribution Measurements and Molecular Dynamics Simulations [J] . Tanza Lewis, Bernd Winter, Stephan Thürmer, The journal of physical chemistry, C. Nanomaterials and interfaces . 2019,第13期

机译：通过光电子强度和角度分布测量和分子动力学模拟研究的水溶液 - 蒸汽接口中有机硫磺表面活性剂混合物的分子布置和分子动力学模拟
3. Quantitative Prediction of the Structure and Viscosity of Aqueous Micellar Solutions of Ionic Surfactants: A Combined Approach Based on Coarse-Grained MARTINI Simulations Followed by Reverse-Mapped All-Atom Molecular Dynamics Simulations [J] . Peroukidis Stavros D., Tsalikis Dimitrios G., Noro Massimo G., Journal of chemical theory and computation: JCTC . 2020,第5期

机译：离子表面活性剂水性胶束溶液结构和粘度的定量预测：基于粗粒马提尼模拟的组合方法，随后是反向映射全原子分子动力学模拟
4. Dispersion of Single Walled Carbon Nanotubes by Sodium Dodecyl Sulfonate Surfactants in Aqueous Solution: Molecular Dynamics Simulations [C] . Kelly L. Anderson, E. Manias, R. A. Vaia PMSE Symposia . 2005

机译：单壁碳纳米管在水溶液中的十二烷基磺酸钠表面活性剂分散：分子动力学模拟
5. Molecular dynamics simulations of the wetting behavior of nanodroplets of water and aqueous surfactant solutions on solid substrates of varying surface energy. [D] . Halverson, Jonathan D. 2008

机译：水和表面活性剂水溶液的纳米液滴在表面能变化的固体基质上的润湿行为的分子动力学模拟。
6. Interfacial Structure Thermodynamics and Electrostatics of Aqueous Methanol Solutions via Molecular Dynamics Simulations Using Charge Equilibration Models [O] . Sandeep Patel, Yang Zhong, Brad A. Bauer, -1

机译：界面结构热力学并通过分子动力学模拟甲醇水溶液用电荷平衡模型的静电
7. Sphere-to-Rod Transitions of Nonionic Surfactant Micelles in Aqueous Solution Modeled by Molecular Dynamics Simulations [O] . Velinova Maria, Sengupta Durba, Tadjer Alia V., 2011

机译：溶液动力学中非离子表面活性剂胶束的球到棒转变

Molecular dynamics simulation of four typical surfactants in aqueous solution

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