Citation: LIU Zi-Yu, LIAO Qi, JIN Zhi-Qiang, ZHANG Lei, ZHANG Lu. Effect of Electrolytes on the Interfacial Behavior of Nonionic-Anionic Surfactant Solutions Using Molecular Dynamics Simulations[J]. Acta Physico-Chimica Sinica, ;2016, 32(5): 1168-1174. doi: 10.3866/PKU.WHXB201602186 shu

Effect of Electrolytes on the Interfacial Behavior of Nonionic-Anionic Surfactant Solutions Using Molecular Dynamics Simulations

LIU Zi-Yu ^1,, ,
LIAO Qi ² ,
JIN Zhi-Qiang ¹ ,
ZHANG Lei ¹ ,
ZHANG Lu ^1,,

1.
1 Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, Beijing 100190, P. R. China;
2.
2 Technical Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, P. R. China

Corresponding author: LIU Zi-Yu, ZHANG Lu,
Received Date: 12 January 2016
Available Online: 15 February 2016

The effect of electrolytes on the interfacial behavior of nonionic-anionic surfactant solutions is studied using molecular dynamics (MD) simulations. The z-dependent surfactant density, radial distribution, coordination number, spatial distribution function, and mean-squared displacement are used to analyze the interaction of electrolytes and surfactants. Based on our simulated results, the three counter ions Na⁺, Ca²⁺, and Mg²⁺ have an effect on the hydration shell structure. On a micro level, the binding strength of the Na²⁺ counter ion is less than Ca²⁺, which is less than Mg²⁺, and this simulated result is consistent with the experimental results. The diffusion results can explain the interfacial tension (IFT) equilibrium time and have a significant effect on the optimal mixture method.
- Molecular dynamics simulation,
- Electrolyte,
- Nonionic-anionic surfactant,
- Hydration shell,
- Interaction
1. [1]
  (1) Al-Sabagh, A. M.; Zakaa, M. M.; Noor El-Din, M. R. J. Dispersion Sci. Technol. 2009, 30, 1237. doi: 10.1080/01932690802544899
2. [2]
  (2) Zeng, J.; Ge, J.; Zhang, G.; Liu, H.; Wang, D.; Zhao, N. J. Dispersion Sci. Technol. 2010, 31, 307. doi: 10.1080/01932690903167467
3. [3]
  (3) Zhang, S.; Zhu, P.; Sun, Y.; Yang, Y.; Cao, X.; Song, X.; Li, Y. RSC Adv. 2014, 4, 41831. doi: 10.1039/C4RA04438J
4. [4]
  (4) Liu, Z. Y.; Zhang, L.; Cao, X.; Song, X.; Jin, Z.; Zhang, L.; Zhao, S. Energy Fuels 2013, 27, 3122. doi: 10.1021/ef400458q
5. [5]
  (5) Liu, Z. Y.; Li, Z. Q.; Song, X.W.; Zhang, J. C.; Zhang, L.; Zhang, L.; Zhao, S. Fuel 2014, 135, 91. doi: 10.1016/j.fuel.2014.06.031
6. [6]
  (6) Wang, Y.; Yi, H. B.; Li, H. J.; Dai, Q.; Cao, Z.W.; Lu, Y. Acta Phys. -Chim. Sin. 2015, 31, 1035. [王莹, 易海波, 李会吉, 代倩, 曹治炜, 路洋. 物理化学学报, 2015, 31, 1035.] doi: 10.3866/PKU.WHXB201504031
7. [7]
  (7) Aoudia, M.; Al-Maamari, R. S.; Nabipour, M.; Al-Bemani, A. S.; Ayatollahi, S. Energy Fuels 2010, 24, 3655. doi: 10.1021/ef100266p
8. [8]
  (8) Hu, S. Q.; Ji, X. J.; Fan, Z. Y.; Zhang, T. T.; Sun, S. Q. Acta Phys. -Chim. Sin. 2015, 31, 83. [胡松青, 纪贤晶, 范忠钰, 张田田, 孙霜青. 物理化学学报, 2015, 31, 83.] doi: 10.3866/PKU.WHXB201411191
9. [9]
  (9) Liu, Z. Y.; Wei, N.; Wang, C.; Zhou, H.; Zhang, L.; Liao, Q.; Zhang, L. AIP Adv. 2015, 5, 117203. doi: 10.1063/1.4935339
10. [10]
  (10) Li, Z. Q.; Guo, X. L.; Wang, H. Y.; Li, Q. H.; Yuan, S. L.; Xu, G. Y.; Liu, C. B. Acta Phys. -Chim. Sin. 2009, 25, 6. [李振泉, 郭新利, 王红艳, 李青华, 苑世领, 徐桂英, 刘成卜. 物理化学学报, 2009, 25, 6.] doi: 10.3866/PKU.WHXB20090102
11. [11]
  (11) Song, Q. S.; Guo, X. L.; Yuan, S. L.; Liu, C. B. Acta Phys. -Chim. Sin. 2009, 25, 1053. [宋其圣, 郭新利, 苑世领, 刘成卜. 物理化学学报, 2009, 25, 1053.] doi: 10.3866/PKU.WHXB20090623
12. [12]
  (12) Kovalchuk, K.; Riccardi, E.; Grimes, B. A. Ind. Eng. Chem. Res. 2014, 53, 11691. doi: 10.1021/ie501295k
13. [13]
  (13) Liu, Z. H.; Fan, C. C.; Zhang, T. T.; Ji, X. J.; Chen, S. H.; Sun, S. Q.; Hu, S. Q. Acta Phys. -Chim. Sin. 2016, 32, 445. [刘志宏, 范成成, 张田田, 纪贤晶, 陈生辉, 孙霜青, 胡松青. 物理化学学报, 2016, 32, 445.] doi: 10.3866/PKU.WHXB201512013
14. [14]
  (14) Yan, H.; Yuan, S. L.; Xu, G. Y.; Liu, C. B. Langmuir 2010, 26, 10448. doi: 10.1021/la100310w
15. [15]
  (15) Yang, W.; Yang, X. J. Phys. Chem. B 2010, 114, 10066. doi: 10.1021/jp1022828
16. [16]
  (16) Zhao, T.; Xu, G.; Yuan, S.; Chen, Y.; Yan, H. J. Phys. Chem. B 2010, 114, 5025. doi: 10.1021/jp907438x
17. [17]
  (17) Van Der Spoel, D.; Lindahl, E.; Hess, B.; Groenhof, G.; Mark, A. E.; Berendsen, H. J. C. J. Comput. Chem. 2005, 26, 1701. doi: 10.1002/jcc.20291
18. [18]
  (18) Yan, H.; Guo, X. L.; Yuan, S. L.; Liu, C. B. Langmuir 2011, 27, 5762. doi: 10.1021/la1049869
19. [19]
  (19) Shi, W. X.; Guo, H. X. J. Phys. Chem. B 2010, 114, 6365. doi: 10.1021/jp100868p
20. [20]
  (20) Sutmann, G. Classical Molecular Dynamics; John von Neumann Institute for Computing: Juelich, NIC Series, 2002; Vol. 10.
21. [21]
  (21) Yue, L.; He, Z. M.; Wang, Y. Q.; Shang, Y. Z.; Liu, H. L. Acta Phys. -Chim. Sin. 2014, 30, 2291. [岳玲, 何紫萌, 王雨琴, 尚亚卓, 刘洪来. 物理化学学报, 2014, 30, 2291.] doi: 10.3866/PKU.WHXB201410222
22. [22]
  (22) Li, Y.; He, X.; Cao, X.; Zhao, G.; Tian, X.; Cui, X. J. Colloid Interface Sci. 2007, 307, 215. doi: 10.1016/j.jcis.2006.11.026
23. [23]
  (23) Humphrey, W.; Dalke, A.; Schulten, K. J. Mol. Graph. 1996, 14, 33. doi: 10.1016/0263-7855(96)00018-5
24. [24]
  (24) Chen, Y. J.; Xu, G. Y.; Yuan, S. L.; Sun, H. Y. Colloids Surf. A, Physicochem. Eng. Asp. 2006, 273, 174. doi: 10.1016/j.colsurfa.2005.08.031
25. [25]
  (25) Rosen, M. Surfactants and Interfacial Phenomena; Wiley Publishers: New York, 1989; p 207.
26. [26]
  (26) Wu, R.; Deng, M.; Kong, B.; Wang, Y.; Yang, X. J. Phys. Chem. B 2009, 113, 12680. doi: 10.1021/jp905989u
1. [1]
  Congying Lu , Fei Zhong , Zhenyu Yuan , Shuaibing Li , Jiayao Li , Jiewen Liu , Xianyang Hu , Liqun Sun , Rui Li , Meijuan Hu . Experimental Improvement of Surfactant Interface Chemistry: An Integrated Design for the Fusion of Experiment and Simulation. University Chemistry, 2024, 39(3): 283-293. doi: 10.3866/PKU.DXHX202308097
2. [2]
  Zhi Zhou , Yu-E Lian , Yuqing Li , Hui Gao , Wei Yi . New Insights into the Molecular Mechanism Behind Clinical Tragedies of “Cephalosporin with Alcohol”. University Chemistry, 2025, 40(3): 42-51. doi: 10.12461/PKU.DXHX202403104
3. [3]
  Chuanming GUO , Kaiyang ZHANG , Yun WU , Rui YAO , Qiang ZHAO , Jinping LI , Guang LIU . Performance of MnO₂-0.39IrO_x composite oxides for water oxidation reaction in acidic media. Chinese Journal of Inorganic Chemistry, 2024, 40(6): 1135-1142. doi: 10.11862/CJIC.20230459
4. [4]
  Zhenming Xu , Yibo Wang , Zhenhui Liu , Duo Chen , Mingbo Zheng , Laifa Shen . Experimental Design of Computational Materials Science and Computational Chemistry Courses Based on the Bohrium Scientific Computing Cloud Platform. University Chemistry, 2025, 40(3): 36-41. doi: 10.12461/PKU.DXHX202403096
5. [5]
  Da Wang , Xiaobin Yin , Jianfang Wu , Yaqiao Luo , Siqi Shi . All-Solid-State Lithium Cathode/Electrolyte Interfacial Resistance: From Space-Charge Layer Model to Characterization and Simulation. Acta Physico-Chimica Sinica, 2024, 40(7): 2307029-0. doi: 10.3866/PKU.WHXB202307029
6. [6]
  Shanghua Li , Malin Li , Xiwen Chi , Xin Yin , Zhaodi Luo , Jihong Yu . High-Stable Aqueous Zinc Metal Anodes Enabled by an Oriented ZnQ Zeolite Protective Layer with Facile Ion Migration Kinetics. Acta Physico-Chimica Sinica, 2025, 41(1): 100003-0. doi: 10.3866/PKU.WHXB202309003
7. [7]
  Jiaxun Wu , Mingde Li , Li Dang . The R eaction of Metal Selenium Complexes with Olefins as a Tutorial Case Study for Analyzing Molecular Orbital Interaction Modes. University Chemistry, 2025, 40(3): 108-115. doi: 10.12461/PKU.DXHX202405098
8. [8]
  Zhaoxuan ZHU , Lixin WANG , Xiaoning TANG , Long LI , Yan SHI , Jiaojing SHAO . Application of poly(vinyl alcohol) conductive hydrogel electrolytes in zinc ion batteries. Chinese Journal of Inorganic Chemistry, 2025, 41(5): 893-902. doi: 10.11862/CJIC.20240368
9. [9]
  Zhi Dou , Huiyu Duan , Yixi Lin , Yinghui Xia , Mingbo Zheng , Zhenming Xu . High-Throughput Screening Lithium Alloy Phases and Investigation of Ion Transport for Solid Electrolyte Interphase Layer. Acta Physico-Chimica Sinica, 2024, 40(3): 2305039-0. doi: 10.3866/PKU.WHXB202305039
10. [10]
  Hailian Tang , Siyuan Chen , Qiaoyun Liu , Guoyi Bai , Botao Qiao , Liu Fei . Stabilized Rh/hydroxyapatite Catalyst for Furfuryl Alcohol Hydrogenation: Application of Oxidative Strong Metal-Support Interactions in Reducing Conditions. Acta Physico-Chimica Sinica, 2025, 41(4): 2408004-0. doi: 10.3866/PKU.WHXB202408004
11. [11]
  Yukai Jiang , Yihan Wang , Yunkai Zhang , Yunping Wei , Ying Ma , Na Du . Characterization and Phase Diagram of Surfactant Lyotropic Liquid Crystal. University Chemistry, 2024, 39(4): 114-118. doi: 10.3866/PKU.DXHX202309033
12. [12]
  Yuxin CHEN , Yanni LING , Yuqing YAO , Keyi WANG , Linna LI , Xin ZHANG , Qin WANG , Hongdao LI , Wenmin WANG . Construction, structures, and interaction with DNA of two Sm^Ⅲ₄ complexes. Chinese Journal of Inorganic Chemistry, 2025, 41(6): 1141-1150. doi: 10.11862/CJIC.20240258
13. [13]
  Jiayu Gu , Siqi Wang , Jun Ling . Kinetics of Living Copolymerization: A Brief Discussion. University Chemistry, 2025, 40(4): 100-107. doi: 10.12461/PKU.DXHX202406012
14. [14]
  Huiying Xu , Minghui Liang , Zhi Zhou , Hui Gao , Wei Yi . Application of Quantum Chemistry Computation and Visual Analysis in Teaching of Weak Interactions. University Chemistry, 2025, 40(3): 199-205. doi: 10.12461/PKU.DXHX202407011
15. [15]
  Hanmei Lü , Xin Chen , Qifu Sun , Ning Zhao , Xiangxin Guo . Uniform Garnet Nanoparticle Dispersion in Composite Polymer Electrolytes. Acta Physico-Chimica Sinica, 2024, 40(3): 2305016-0. doi: 10.3866/PKU.WHXB202305016
16. [16]
  Xinran Zhang , Siqi Liu , Yichi Chen , Qingli Zou , Qinghong Xu , Yaqin Huang . From Protein to Energy Storage Materials: Edible Gelatin Jelly Electrolyte. University Chemistry, 2025, 40(7): 255-266. doi: 10.12461/PKU.DXHX202408104
17. [17]
  Jiandong Liu , Zhijia Zhang , Kamenskii Mikhail , Volkov Filipp , Eliseeva Svetlana , Jianmin Ma . Research Progress on Cathode Electrolyte Interphase in High-Voltage Lithium Batteries. Acta Physico-Chimica Sinica, 2025, 41(2): 2308048-0. doi: 10.3866/PKU.WHXB202308048
18. [18]
  Shule Liu . Application of SPC/E Water Model in Molecular Dynamics Teaching Experiments. University Chemistry, 2024, 39(4): 338-342. doi: 10.3866/PKU.DXHX202310029
19. [19]
  Jichao XU , Ming HU , Xichang CHEN , Chunhui WANG , Leichen WANG , Lingyi ZHOU , Xing HE , Xiamin CHENG , Su JING . Construction and hydrogen peroxide-activated chemodynamic activity of ferrocene?benzoselenadiazole conjugate. Chinese Journal of Inorganic Chemistry, 2025, 41(8): 1495-1504. doi: 10.11862/CJIC.20250144
20. [20]
  Changsheng An , Tao Liu . Decoding SEI chemistry at the lithium-metal potential. Acta Physico-Chimica Sinica, 2025, 41(9): 100101-0. doi: 10.1016/j.actphy.2025.100101

Get Citation

PDF

XML

Metrics

PDF Downloads(0)
Abstract views(1481)
HTML views(77)

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142