Molecular Dynamics of Simulation of the Nucleation, Growth, Inhibition andControl of Gas Hydrates. Annual Report, March 1992-June 1993

摘要

This is the second year of a three-year project using molecular simulationtechniques tailored specifically for the determination of early-stage kinetics of natural gas hydrate crystal growth and dissolution. This year, extensive simulations of the kinetics of growth of a model system showed the appearance of 'magic numbers' in the growth rate versus cluster size. The feasibility of monitoring the kinetics of hydrate growth and dissolution has been demonstrated. A preliminary mechanism for hydrate dissolution has been proposed. A 'building block' for hydrate growth has been identified as a long-lived entity in the liquid; this single dodecahedron has also been seen by preliminary NMR studies. Inhibition studies have begun with biopolymers and will continue next year with studies of simple inhibitors, in concert with molecular spectroscopic techniques.