Citation: LIU Zhi-Hong, FAN Cheng-Cheng, ZHANG Tian-Tian, JI Xian-Jing, CHEN Sheng-Hui, SUN Shuang-Qing, HU Song-Qing. Density Functional Theory Study of the Interaction between Sodium Dodecylbenzenesulfonate and Mineral Cations[J]. Acta Physico-Chimica Sinica, ;2016, 32(2): 445-452. doi: 10.3866/PKU.WHXB201512013 shu

Density Functional Theory Study of the Interaction between Sodium Dodecylbenzenesulfonate and Mineral Cations

1.
1 Geological Scientific Research Institute, Shengli Oilfield Company Ltd., Dongying 257015, Shandong Province, P. R. China;
2.
2 College of Science, China University of Petroleum (East China), Qingdao 266580, Shandong Province, P. R. China;
3.
3 Key Laboratory of New Energy Physics&Materials Science in Universities of Shandong, Qingdao 266580, Shandong Province, P. R. China

Corresponding author: HU Song-Qing,
Received Date: 28 July 2015
Available Online: 27 November 2015
Fund Project: 中国石油科技创新基金(2015D-5006-0213) (2015D-5006-0213)中央高校基本科研业务费专项资金(14CX02221A,14CX06157A)资助项目 (14CX02221A,14CX06157A)

Investigating the interactions between anionic surfactants and cations is of great theoretical and practical significance to understanding the precipitation and solubility of anionic surfactant products but relevant theoretical interaction models are seldom reported. In this paper, the density functional theory (DFT) method was used to investigate the interactions of the dodecylbenzenesulfonate anion (DBS^-) with Na⁺, Mg²⁺, and Ca²⁺ both in the solution and at the air/water interface. In the solution, DBS^-/cation interaction models were built and optimized with consideration of two different solutions (i.e. water and n-dodecane). The results indicate that DBScan bind stably with the cations in a bidentate form. The binding energy of the DBS^-/cation depends on the properties of both the participating cation and the solvent. At the air/water interface, DBS^- formed a stable hydrated complex with six water molecules (i.e. DBS^-·6H₂O). However, the structure of DBS^-·6H₂O was greatly disturbed by the introduction of the cation. A dimensionless parameter, def, was proposed to evaluate the deformation extent of the hydration shell. The degree of disturbance by the cations follows the order: Ca²⁺ >Mg²⁺ > Na⁺. A charge analysis reveals that the hydration shell plays an important role in the interactions between the sodium dodecyl benzene sulfonate (SDBS) headgroup and the cation.
- SDBS,
- Cation,
- Interaction,
- Air/water interface,
- Charge distribution,
- Density functional theory
1. [1]
  (1) Rosen, M. J.; Kunjappu, J. T. Surfactants and Interfacial Phenomena; Wiley: New Jersey, 2012.
2. [2]
  (2) Hirasaki, G.; Miller, C.; Puerto, M. SPE Journal 2011, 16, 889. doi: 10.2118/115386-PA
3. [3]
  (3) Cserhá ti, T.; Forgá cs, E.; Oros, G. Environment International 2002, 28, 337. doi: 10.1016/S0160-4120(02)00032-6
4. [4]
  (4) Gomez, V.; Ferreres, L.; Pocurull, E.; Borrull, F. Talanta 2011, 84, 859. doi: 10.1016/j.talanta.2011.02.009
5. [5]
  (5) Yu, D.; Wang, Y.; Zhang, J.; Tian, M.; Han, Y.; Wang, Y.Journal of Colloid and Interface Science 2012, 381, 83. doi: 10.1016/j.jcis.2012.05.016
6. [6]
  (6) Santos, F. K. G.; Neto, E. L. B.; Moura, M. C. P. A.; Dantas, T.N. C.; Neto, A. A. D. Colloids and Surfaces A: Physicochemical and Engineering Aspects 2009, 333, 156. doi: 10.1016/j.colsurfa.2008.09.040
7. [7]
  (7) Vakarelski, I. U.; Dushkin, C. D. Colloids and Surfaces A: Physicochemical and Engineering Aspects 2000, 163, 177. doi: 10.1016/S0927-7757(99)00306-4
8. [8]
  (8) Stellner, K. L.; Scamehorn, J. F. Langmuir 1989, 5, 70. doi: 10.1021/la00085a014
9. [9]
  (9) Noï k, C.; Baviè re, M.; Defives, D. Journal of Colloid and Interface Science 1987, 115, 36. doi: 10.1016/0021-9797(87)90006-3
10. [10]
  (10) Bordes, R.; Tropsch, J.; Holmberg, K. Journal of Colloid and Interface Science 2009, 338, 529. doi: 10.1016/j.jcis.2009.06.032
11. [11]
  (11) Bordes, R.; Holmberg, K. Colloids and Surfaces A: Physicochemical and Engineering Aspects 2011, 391, 32. doi: 10.1016/j.colsurfa.2011.03.023
12. [12]
  (12) Pereira, R. F. P.; Valente, A. J. M.; Fernandes, M.; Burrows, H.D. Physical Chemistry Chemical Physics 2012, 14, 7517.
13. [13]
  (13) Zhao, T. T.; Xu, G. Y.; Yuan, S. L.; Chen, Y.; Yan, H. The Journal of Physical Chemistry B 2010, 114, 5025.
14. [14]
  (14) Yan, H.; Guo, X. L.; Yuan, S. L.; Liu, C. B. Langmuir 2011, 27, 5762. doi: 10.1021/la1049869
15. [15]
  (15) Sammalkorpi, M.; Karttunen, M.; Haataja, M. The Journal of Physical Chemistry B 2009, 113, 5863. doi: 10.1021/jp901228v
16. [16]
  (16) Domínguez, H. Langmuir 2009, 25, 9006. doi: 10.1021/la900714a
17. [17]
  (17) Yan, P.; Xiao, J. X. Colloids and Surfaces A: Physicochemical and Engineering Aspects 2004, 244, 39. doi: 10.1016/j.colsurfa.2004.06.023
18. [18]
  (18) Motamedi, M.; Bathaie, S. Z.; Hemmateenejad, B.; Adjloo, D.Journal of Molecular Structure: Theochem 2004, 678, 163.
19. [19]
  (19) Kocherbitov, V.; Veryazov, V.; Sö derman, O. Theochem 2007, 808, 111. doi: 10.1016/j.theochem.2006.12.043
20. [20]
  (20) Aime, C.; Plet, B.; Manet, S.; Schmitter, J. M.; Huc, I.; Oda, R.; Sauers, R. R.; Romsted, L. S. The Journal of Physical Chemistry B 2008, 112, 14435. doi: 10.1021/jp802801r
21. [21]
  (21) Zhu, M.; Ge, F.; Zhu, R.; Wang, X.; Zheng, X. Chemosphere 2010, 80, 46. doi: 10.1016/j.chemosphere.2010.03.044
22. [22]
  (22) Zieliń ski, R.; Szymusiak, H. International Journal of Quantum Chemistry 2004, 99, 724.
23. [23]
  (23) Li, Z. Q.; Yan, H.; Song, X.W.; Yuan, S. L.; Pan, B. L.; Wang, L. J. Acta Chimica Sinica 2011, 69, 898. [李振泉, 延辉, 宋新旺, 苑世领, 潘斌林, 王丽娟. 物理化学学报, 2011, 69, 898.] doi: 10.3866/PKU.WHXB20110431
24. [24]
  (24) Cao, X. L.; Lü , K.; Cui, X. H.; Shi, J.; Yuan, S. L. Acta Physico-Chimica Sinica 2010, 26, 1959. [曹绪龙, 吕凯, 崔晓红, 石静, 苑世领. 物理化学学报, 2010, 26, 1959.] doi: 10.3866/PKU.WHXB20100706
25. [25]
  (25) Vlachy, N.; Jagoda-Cwiklik, B.; Vá cha, R.; Touraud, D.; Jungwirth, P.; Kunz, W. Advances in Colloid and Interface Science 2009, 146, 42. doi: 10.1016/j.cis.2008.09.010
26. [26]
  (26) Iype, E.; Nedea, S. V.; Rindt, C. C. M.; Steenhoven, A. A. V.; Zondag, H. A.; Jansen, A. P. J. The Journal of Physical Chemistry C 2012, 116, 18584. doi: 10.1021/jp3025649
27. [27]
  (27) Fumino, K.; Peppel, T.; Geppert-Rybczynska, M.; Zaitsau, D.H.; Lehmann, J. K.; Verevkin, S. P.; Kockerling, M.; Ludwig, R. Physical Chemistry Chemical Physics 2011, 13, 14064. doi: 10.1039/c1cp20732f
28. [28]
  (28) Thanthiriwatte, K. S.; Hohenstein, E. G.; Burns, L. A.; Sherrill, C. D. Journal of Chemical Theory and Computation 2010, 7, 88.
29. [29]
  (29) Shishkin, M.; Ziegler, T. The Journal of Physical Chemistry C 2009, 113, 21667. doi: 10.1021/jp905615c
30. [30]
  (30) Inada, Y.; Orita, H. Journal of Computational Chemistry 2008, 29 (2), 225.
31. [31]
  (31) Delley, B. The Journal of Chemical Physics 1990, 92 (1), 508. doi: 10.1063/1.458452
32. [32]
  (32) Klamt, A.; Schuurmann, G. Journal of the Chemical Society, Perkin Transactions 1993, 2, 799.
33. [33]
  (33) Li, X. J.; Su, K. H. Theor. Chem. Acc. 2009, 124, 345. doi: 10.1007/s00214-009-0618-9
34. [34]
  (34) Bandyopadhyay, D.; Sen, P. The Journal of Physical Chemistry A 2010, 114, 1835. doi: 10.1021/jp905561n
35. [35]
  (35) Mayer, I. Journal of Quantum Chemistry 1986, 29, 477.
36. [36]
  (36) Gece, G. Corrosion Science 2008, 50, 2981. doi: 10.1016/j.corsci.2008.08.043
37. [37]
  (37) Kiriukhin, M. Y.; Collins, K. D. Biophysical Chemistry 2002, 99, 155. doi: 10.1016/S0301-4622(02)00153-9
38. [38]
  (38) Shishkin, O. V.; Gorb, L.; Leszczynski, J. The Journal of Physical Chemistry B 2000, 104, 5357. doi: 10.1021/jp993144c
39. [39]
  (39) Zhao, G. X.; Zhu, B. Y.; Dou, Z. P.; Yan, P.; Xiao, J. X.Colloids and Surfaces A: Physicochemical and Engineering Aspects 2008, 327, 122. doi: 10.1016/j.colsurfa.2008.06.014
40. [40]
  (40) Huibers, P. D. T. Langmuir 1999, 15, 7546. doi: 10.1021/la990367l
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