Annals of the New York Academy of Sciences · 2000 · 53 citations · 3 references
Natural SciencesChemistryChemical KineticsComputational ChemistryTheoretical ChemistryEnzyme InhibitionHydration EffectsKinetic ModelingMolecular DynamicsMolecular ModelingMolecular SimulationComputational KineticsHydrate Crystal GrowthHydrate Crystal Growth InhibitionInhibitor PerformanceKinetic Hydrate InhibitorsTemperature Effects On Inhibitor PerformanceVan Der Waals ForcesVan Der Waals Interactions
A bstract : This paper examines the use of molecular dynamics simulations to predict the performance of kinetic inhibitor structures by simulating adsorption on the sII {111} hydrate growth plane. Inhibitor performance was observed to correlate to subcooling and van der Waals forces for the sample group of kinetic inhibitors used in the molecular dynamics simulations.
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