Adsorption of Kinetic Hydrate Inhibitors on Growing Surfaces: A Molecular Dynamics Study

• DOI: 10.1021/acs.jpcb.7b10356
• Publication Date: 2017-12-26T16:39:18Z
• Authors: Takuma Yagasaki; Masakazu Matsumoto; Hideki Tanaka
• Keywords: Supercooling; Crystal (programming language); Clathrate hydrate

We investigate the mechanism of a typical kinetic hydrate inhibitor (KHI), polyvinylcaprolactam (PVCap), which has been applied to prevent plugs from forming in gas pipe lines, using molecular dynamics simulations crystal growth ethylene oxide hydrate. Water-soluble is chosen as guest species avoid problems associated with presence phase simulation cell such slow growth. A PVCap dodecamer adsorbs irreversibly on surface grows at supercooling 3 K when hydrophobic part two pendent groups are trapped open cages surface. The amide hydrogen bonds make no contribution adsorption. can adsorb various crystallographic planes sI This contrast antifreeze proteins, each prefers specific plane ice. gives rise necessarily concave rate decreases increasing curvature, indicating that inhibition by explained Gibbs–Thomson effect.