Molecular dynamics simulations of liquid crystalline phases of dodecyltrimethylammonium chloride

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Molecular dynamics simulations of liquid crystalline phases of dodecyltrimethylammonium chloride

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Publication Article, peer reviewed scientific
Title Molecular dynamics simulations of liquid crystalline phases of dodecyltrimethylammonium chloride
Author(s) Kocherbitov, Vitaly
Date 2015
English abstract
Molecular dynamics simulations of four different phases of a cationic surfactant dodecyltrimethylammonium chloride (DTAC) are presented. It is shown that when the topology of the initial configuration matches that of the equilibrium structure, the required equilibration times of MD simulations are only few nanoseconds. The methods of building initial configurations for simulations of the hexagonal and Ia3d bicontinuous cubic phases are described. The simulation results show that locally, the hydrophilic part of the hexagonal phase has a flat bilayer structure. Analysis of radial distribution functions shows that the properties of the hydrophilic layers of the phases are dominated by ion–ion and ion–water interactions. The dynamic properties of the system are dependent on the curvature of the aggregates, and calculated diffusion coefficients are in agreement with experimental NMR data.
DOI http://dx.doi.org/10.1016/j.molliq.2015.06.008 (link to publisher's fulltext)
Link http://www.sciencedirect.com/science/article/pii/S0167732215301434 (external link to publication)
Publisher Elsevier
Host/Issue Journal of Molecular Liquids;Part A
Volume 210
ISSN 0167-7322
Pages 74-81
Language eng (iso)
Subject(s) Molecular dynamics simulations
MD
Surfactant
DTAC
Liquid crystalline
Cubic phase
Hexagonal phase
Lamellar phase
Micellar solution
Chloride
Phase transitions
Visualization
Gromacs
Density map
non-lamellar
DoTAC
C12TAC
Cationic surfactant
Sciences
Research Subject Categories::NATURAL SCIENCES
Note Surfactants in Solution. Selected Papers presented at the 20th International Symposium on Surfactants in Solution, 22 - 27 June 2014
Handle http://hdl.handle.net/2043/19799 (link to this page)

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