Aggregation Process of a Benzyl Ammonium Chloride: Molecular Dynamics Simulation

Authors

  • Dra. Anabel Lam-Barandela Institute of Materials Science and Technology (IMRE), University of Havana
  • Lic. Javier Rodríguez-Salarichs Institute of Materials Science and Technology (IMRE), University of Havana
  • Dr. Germán A. Rojas-Lorenzo Institute of Applied Technologies and Sciences (INSTEC), Havana
  • Dr. Luis J. Álvarez-Noguera Instituto de Matemáticas, Universidad Nacional Autónoma de México
  • Dr. Aramis Rivera-Denis Institute of Materials Science and Technology (IMRE), University of Havana

Abstract

The aggregation process of the cationic surfactant N-dodecyl-N,N-dimethyl-N-benzylammoniumchloride (BC-R12) has been simulated, by the first time, using molecular dynamics. Micelles with different sizes were evaluated and compared with the analogue systems, where the molecules were randomly distributed in water, in order to provide an aggregation number. The results obtained at 5ps, and reconfirmed in simulations of 55 ps in selected systems, evidenced that small aggregates formed by 6-10 molecules are favoured. The analysis of the different conformations indicates a strong interaction between the benzyl group and the hydrocarbons tails. Benzyl group could interact with its own tail ("folds back") and with the neighbouring tails.
Keywords: Molecular Dynamics simulations, N-dodecyl-N,N-dimethyl-N-benzylammonium chloride.

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Published

2016-02-10

How to Cite

Lam-Barandela, D. A., Rodríguez-Salarichs, L. J., Rojas-Lorenzo, D. G. A., Álvarez-Noguera, D. L. J., & Rivera-Denis, D. A. (2016). Aggregation Process of a Benzyl Ammonium Chloride: Molecular Dynamics Simulation. Revista Cubana De Química, 25(1), 66–74. Retrieved from https://cubanaquimica.uo.edu.cu/index.php/cq/article/view/811

Issue

Vol. 25 No. 1 (2013)

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Artículos

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