Configuration‐Biased Monte Carlo Simulations of Poly(vinylpyrrolidone) at a Gas Hydrate Crystal Surface

Abstract

A bstract : In this paper we report the use of Monte Carlo simulation methods to study the properties of both isotactic and atactic PVP near a hydrate surface for polymers with molecular weights up to 12,000 Daltons. Information is presented about the conformation and particle size distribution found for PVP bound to a hydrate surface, and about the adsorption sites and energies involved. These results are found to correlate with the behavior already identified for the vinylpyrrolidone monomer. In particular, the same adsorption sites are evident. In the polymeric case the adsorption of any one unit is less optimal than was found for the monomer, but the trains of adsorbed polymer were found to involve partial occupancy of a succession of monomeric adsorption sites.