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An Engineering Approach to Kinetic Inhibitor Design Using Molecular Dynamics Simulations
Author(s) -
FREER E. M.,
SLOAN E. D.
Publication year - 2000
Publication title -
annals of the new york academy of sciences
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.712
H-Index - 248
eISSN - 1749-6632
pISSN - 0077-8923
DOI - 10.1111/j.1749-6632.2000.tb06820.x
Subject(s) - molecular dynamics , kinetic energy , van der waals force , subcooling , hydrate , chemistry , thermodynamics , materials science , computational chemistry , physics , molecule , classical mechanics , heat transfer , organic chemistry
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.