138
Views
1
CrossRef citations to date
0
Altmetric
Original Articles

Molecular dynamics study of salt effects on micellization of N-dodecyl-N,N-dimethyl-3-ammonio-1-propane-sulfonate

, , , , , , & show all
Pages 1172-1177 | Received 14 Sep 2017, Accepted 25 Sep 2017, Published online: 10 Nov 2017

References

  • Hill, R. M. Mixed Surfactant Systems. In Surfactant Science Series; K. M., Ogino and M. Abe, Eds.; Marcel Dekker: New York, 1993, chap. 11, Vol. 46.
  • Zana, R. Dynamics of Surfactant Self-Assembles: Micelles, Microemulsions, Vesicles and Lyotropic Phases; CRC Press: Boca Raton, FL, 2005.
  • Noriyuki, Y.; Kensuke, I.; Susumu, O. A molecular Dynamics Study of Free Energy of Micelle Formation for Sodium Dodecyl Sulfate in Water and its Size Distribution. J. Chem. Phys. 2006, 124, 184901–184906.
  • MacKerell, Jr. A. D. Molecular Dynamics Simulation Analysis of a Sodium Dodecyl Sulfate Micelle in Aqueous Solution: Decreased Fluidity of the Micelle Hydrocarbon Interior. J. Phys. Chem. 1995, 99, 1846–1855.
  • Bruce, C. D.; Berkowitz, M. L.; Perera, L.; Forbess, M. D. E. Molecular Dynamics Simulation of Sodium Dodecyl Sulfate Micelle in Water: Micellar Structural Characteristics and Counterion Distribution. J. Phys. Chem. B. 2002, 106, 3788–3793.
  • Yoshii, N.; Okazaki, S. A molecular Dynamics Study of Structure and Dynamics of Surfactant Molecules in SDS Spherical Micelle. Condens. Matter Phys. 2007, 10, 573–578.
  • Roussel, G.; Michaux, C. Multiscale Molecular Dynamics Simulations of Sodium Dodecyl Sulfate Micelles: From Coarse-Grained to all-atom Resolution. J. Mol. Model. 2014, 20, 2469–2477.
  • Gao, J.; Ge, W.; Li, J. H. Effect of Concentration on Surfactant Micelle Shapes—A Molecular Dynamics Study. Sci. China Ser. B. 2005, 48, 470–475.
  • Velinova, M., Sengupta, D.; Tadjer, A. V.; Marrink, S. Sphere-to-Rod Transitions of Nonionic Surfactant Micelles in Aqueous Solution Modeled by Molecular Dynamics Simulations. J. Langmuir 2011, 27, 14071–14077.
  • Poghosyan, A. H.; Levon, H. A.; Aram, A. S. Shape of Long Chain Alkyl Sulfonate Micelle upon Salt Addition: A Molecular Dynamics Study. J. Surfact. Deterg. 2015, 18, 755–760.
  • Soleimanzadegan, S.; Farsi, H.; Ebrahimi, F. Molecular Dynamics Simulation of Some Cyclic Compounds Solubilization into the Nanometric Core of Cetyltrimethylammonium Bromide Micelle. J. Mol. Struct. 2015, 1079, 494–501.
  • Qu, G. M.; Cheng, J. C.; Wei, J. J.; Yu, T.; Ding, W.; Luan, H. X. Synthesis, Characterization and Surface Properties of Series Sulfobetaine Surfactants. J. Surfact. Deterg. 2011, 14, 30–35.
  • Qu, G. M.; Cheng, J. C.; Wei, J. J.; Yu, T.; Ding, W. Thermodynamics of Micellization of Sulfobetaine Surfactants in Aqueous Solution. J. Surfact. Deterg. 2012, 15(5), 757–763.
  • Qu, G. M.; Guan, Q.; Pan, Y.; Wang, M. Q.; Li, J.; Niu, R. X. J. Disper. Sci. Technol. 2017, 38, 1792–1797. DOI: 10.1080/01932691.2017.1283511.
  • Hess, B.; Kutzner, C.; Spoel, D. V. D.; Lindahl, E. GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation. J. Chem. Theory Comput. 2008, 4, 435–447.
  • Spoel, D. V. D.; Lindahl, E.; Hess, B.; Groenhof, G.; Mark, A. E.; Berendsen, H. J. C. GROMACS: Fast, Flexible, and Free. J. Comput. Chem. 2005, 26, 1701–1708.
  • Oostenbrink, C.; Villa, A.; Mark, A. E.; Van Gunsteren, W. F. A Biomolecular Force Field Based on the Free Enthalpy of Hydration and Solvation: The GROMOS Force-Field Parameter Sets 53A5 and 53A6. J. Comput. Chem. 2004, 25, 1656–1676.
  • Berendsen, H. J. C.; Grigera, J. R.; Straatsma, T. P. The Missing Term in Effective Pair Potentials. J. Phys. Chem. 1987, 91, 6268–6271.
  • Martínez, L.; Andrade, R.; Birgin, E. G.; Martínez, J. M. PACKMOL: A Package for Building Initial Configurations for Molecular Dynamics Simulations. J. Comput. Chem. 2009, 30, 2157–2164.
  • Martínez, J. M.; Martínez, L. Packing Optimization for Automated Generation of Complex System’s Initial Configurations for Molecular Dynamics and Docking. J. Comput. Chem. 2003, 24, 819–825.
  • Roghayeh, A. K.; Mahiran, B.; Mohd, B. A. R.; Salleh, A. B. Molecular Dynamics Simulation of Palmitate Ester Self-Assembly with Diclofenac. Int. J. Mol. Sci. 2012, 13, 9572–9583.
  • Alessia, D. G.; Giorgio, C.; Marco, C.; Isabella, D.; Massimiliano, A. Structure and Solvation Properties of Aqueous Sulfobetaine Micelles in the Presence of Organic Spin Probes: A Molecular Dynamics Simulation Study. Struct. Chem. 2013, 24, 945–953.
  • Qu, G. M.; Xue, C. L.; Han, Y.; Liang, S.; Cheng, J. C.; Ding, W. Molecular Dynamics Study of N-Dodecyl-N,N-Dimethyl-3-Ammonio-1-Propanesulfonate Mono-Layer Adsorbed at the Air/Water Interface. J. Disper. Sci. Technol. 2016, 37, 1067–1075.

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.