Our website uses cookies. By continuing to use this site, you agree to our use of cookies in accordance with this notice and the Terms of Use.
Submit manuscript
Russian Journal of Biological Physics and Chemisrty
Journals / Russian Journal of Biological Physics and Chemisrty / Volume 1 Issue 2 / ALCANOLS DISTRIBUTION BETWEEN MICELLES OF 3-METHYL-1-DODECYL BROMIDE AND THEIR AQUEOUS SURROUNDING. MOLECULAR DYNAMICS SIMULATION
UDC 577

ALCANOLS DISTRIBUTION BETWEEN MICELLES OF 3-METHYL-1-DODECYL BROMIDE AND THEIR AQUEOUS SURROUNDING. MOLECULAR DYNAMICS SIMULATION

Published in Russian Journal of Biological Physics and Chemisrty · Volume 1, Issue 2 · Pages 178–182 · Rubric: BIOORGANIC, BIOPHYSICAL AND MEDICINAL CHEMISTRY
Received: 20.12.2016 Accepted: 20.12.2016 Published: 25.12.2016 Language of publication: RUS
Authors
E
E A Belyaeva
A
A A Vanin
N
N A Smirnova
ABSTRACT
Molecular dynamics (MD) simulations of micellization of 3-methyl-1-dodecyl-imidazole bromide in its aqueous solutions were carried out using the parameters of the all atoms force field. Structural parameters of the counterions binding with the micelles were evaluated. MD simulations of the distribution of ethanol, n-butanol and n-octanol at different concentrations between the micelles and their aqueous environment were carried out. The influence of alcohol additives on the structural characteristics of the micelles was estimated, alcohols distribution coefficients were calculated, dependencies of these coefficients on the alcohol concentrations were established. The calculated characteristics are in a good agreement with the experimental data. The parameters applied can be used in MD simulations of various dialkylimidazolium ionic liquids behavior in water, and also in estimations of solubilization of a wide range of substances by their micelles.
KEYWORDS
micelles formation, ionic liquids, solubilization, aliphatic alcohols, molecular dynamics simulation
Text References
Text
Text (PDF)
Read Download

1. Somayyeh S., Rahmat S. Micellization properties and related thermodynamic parameters ofaqueous sodium dodecyl sulfate and sodium dodecyl sulfonatesolutions in the presence of 1-propanol. Fluid Phase Equilibria, 2014, vol. 377, pp. 1-8.

2. Bielawska M., Ja´nczuk B., Zdziennicka A. Volumetric properties of sodium dodecylsulfate and Triton X-100 mixture with short-chain alcohol in aqueous solution. Colloids and Surfaces A: Physicochem. Eng. Aspects, 2015, vol. 480, pp. 270-278.

3. Pronk S., Pall S., Schulz R., Larsson P., Bjelkmar P., Apostolov R., Shirts M., Smith J., Kasson P., van der Spoel D., Hess B., Lindahl E. GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit. Bioinformatics, 2013, vol. 29, pp.845-854.

4. Tome L.I.N., Jorge M., Gomes J.R.B., Coutinho J.A.P. Molecular Dynamics Simulation Studies of the Interactions between Ionic Liquids and Amino Acids in Aqueous Solution. J. Phys. Chem. B, 2012, vol. 116, pp.1831-1842. DOI: https://doi.org/10.1021/jp209625e; EDN: https://elibrary.ru/PLOOHX

5. Jorgensen W.L., Maxwell D.S., Tirado-Rives J. Development and testing of the OPLS all-atom force field on conformational energetics and properties of organic liquids. J. Am. Chem. Soc., 1996, vol. 118, pp.11225-11236.

6. Essman U., Perela L., Berkowitz M.L., Darden T., Lee H., Pedersen L.G. A smooth particle mesh Ewald method. J. Chem. Phys, 1995, vol. 103, pp. 8577-8592.

7. Cheng A., Kenneth M. Merz, Jr. Application of the Nose-Hoover Chain Algorithm to the Study of Protein Dynamics. J. Chem. Phys, 1996, vol. 100, pp. 1927-1937.

8. Parrinello M., Rahman A. Polymorphic transitions in single crystals: A new molecular dynamics method. J. Appl. Phys., 1981, vol. 52, pp. 7182-7190.

9. Damm W., Frontera A., Tirado-Rives J., Jorgensen W. L. OPLS all-atom force field for carbohydrates. J. Comput. Chem., 1997, vol. 18, pp. 1955-1970.

10. Smirnova N. A., Vanin A.A., Safonova E.A., Pukinsky I.B., Anufrikov Y.A., Makarov A. L. Self-assembly in aqueous solutions of imidazolium ionic liquids and their mixtures with an anionic surfactant. Journal of Colloid and Interface Science, 2009, vol. 336, pp. 793-802. DOI: https://doi.org/10.1016/j.jcis.2009.04.004; EDN: https://elibrary.ru/LLYVQV

This work is licensed under Creative Commons Attribution 4.0 International
PDF JATS XML
The contact persons
Executive Secretary
Dmitriy Voronin
dpvoronin@sevsu.ru
Chief Editor
Maksim Evstigneev
Science Editor
Vsevolod A. Tverdislov
tverdislov@mail.ru
3127
downloads
RINC RINC Science Index Crossref
CC
This work is licensed under Creative Commons Attribution 4.0 International Creative Commons
© rusjbpc.ru
Agreement Personal data protection and processing policy Powered by Editorum, 2026
Login or Create
* Forgot your password?