Shi Peng, Zhang Hui, Lin Lin, Song Chunhui, Chen Qingguo, Li Zesheng
College of Material Science and Engineering, College of Chemical and Environmental Engineering, Harbin University of Science and Technology Harbin 150080 People's Republic of China
College of Chemical Engineering, Harbin Institute of Petroleum Harbin 150028 People's Republic of China.
RSC Adv. 2019 Jan 24;9(6):3224-3231. doi: 10.1039/c8ra09670h. eCollection 2019 Jan 22.
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.
通过分子动力学模拟计算了四种表面活性剂（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双子表面活性剂）的热力学值。热力学参数的计算结果表明，这四种表面活性剂均可自发形成胶束。胶束化过程的主要驱动力是熵驱动，且随着温度升高，熵驱动的贡献逐渐降低。这四种表面活性剂存在线性焓 - 熵补偿现象。在所研究的四种表面活性剂中，双子表面活性剂最易形成胶束且具有良好的稳定性，两性离子表面活性剂次之，阴离子表面活性剂稳定性最差。
