The MS-Q force field for clay minerals: application to oil production

Article Abstract:

A Morse-charge equilibration force field (MS-Q FF) developed for the bulk oxides SiO2 and Al2O3 is used to develop kaolinite and pyrophyllite clay dand their interactions with representative organic molecules. The use of a new force field for the structural studies and adsorption thermodynamics of water, hydrocarbons, and polar organic compounds such as oil field production chemicals on clay mineral surfaces is reported.

Usage, Aluminum, Hydrocarbons, Inorganic acids

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Wax inhibition by comb-like polymers: support of the incorporation-perturbation mechanism from molecular dynamics simulations

Article Abstract:

Molecular dynamics (MD) methods are used for examining the enthalpic aspect of the molecular-level interaction between a wax and a wax inhibitor in oil. The results have shown that in the presence of an effective wax inhibitor, crystallization slows down, thus providing time to flush out the soft wax with a high-pressure flow inside the pipeline.

Analysis, Polymers, Observations, Enthalpy, Waxes

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Molecular dynamics study of a surfactant-mediated decane-water interface: effect of molecular architecture of alkyl benzene sulfonate

Article Abstract:

The effect of the molecular architecture of a surfactant at the decane-water interface is investigated using atomistic MD simulations. The equilibrated model systems, which consist of decane, water bulk phases, plus a surfactant layer at the interface, are prepared.

Water, Alkylbenzene sulfonate, Chemical properties

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