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 CH4 molecules.

A Molecular Dynamics Study of Sodium Dodecyl Sulfate-Methane System in Water Using the Improved Lennard Jones formulation

COSTANTINI, ALESSANDRO;PIRANI, Fernando;LAGANA', Antonio
2012

Abstract

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 CH4 molecules.
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11391/475495
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