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A molecular dynamics study of sodium dodecyl sulfate‐methane system in water using the improved lennard jones formulation
Author(s) -
Costantini Alessandro,
Albertí Margarita,
Laganà Antonio
Publication year - 2011
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.23060
Subject(s) - molecular dynamics , polarizability , sodium dodecyl sulfate , chemistry , methane , molecule , intermolecular force , cluster (spacecraft) , sodium , methane gas , chemical physics , computational chemistry , chromatography , organic chemistry , computer science , programming language
The behavior of the sodium dodecyl sulfate (SDS)‐methane system in water has been investigated using molecular dynamics calculations performed on a local cluster as well as on the EGI‐grid distributed platform. To this end, the model adapted molecular polarizability centers for force‐fields has been adopted to provide in a reliable and suitable analytical form the various intermolecular potentials involved. Structural properties of the system have been then investigated by varying the number of water molecules solvating the SDS and the CH 4 molecules. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem 112:1810–1817, 2012