Abstract
The possible effects of PVP (poly(N-vinylpyrrolidone)) on the properties of liquid and water in clathrate hydrate has been investigated using NVT molecular dynamics simulations. A model for a monomer of the PVP polymer is immersed in three systems, liquid water, a unit cell of a hydrate in liquid water with a hydrate former and a third system where some of the liquid water molecules of this last system are replaced by a PVP monomer. Both molecular dynamics simulation and integral equation theory predict hydrogen bonding between the double bonded oxygen in the PVP ring and hydrogens in water. For the composite system, the PVP monomer has a preference for hydrogen bonding to hydrogens from the water molecules at the surface of the hydrate lattice. The simulations indicate that the PVP monomer tends to orient perpendicular to the hydrate surface. For the model systems in this study PVP may form hydrogen bonds with liquid water through the double bonded oxygen in the ring. When a hydrate crystal is immersed i...
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