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Molecular dynamics study of kinetic hydrate inhibitors: The optimal inhibitor size and effect of guest species

Last update: January 29, 2019

Our paper has been published in JPCC. 

 

Takuma Yagasaki, Masakazu Matsumoto, and Hideki Tanaka

Molecular Dynamics Study of Kinetic Hydrate Inhibitors: The Optimal inhibitor Size and Effect of Guest Species.

J. Phys. Chem. C 123, 1806 (2019).

https://pubs.acs.org/doi/10.1021/acs.jpcc.8b09834

 

Kinetic hydrate inhibitors (KHIs) are water soluble polymers that bind to the hydrate surface and ratard crystal growth. Experimental studies have shown that small oligomres inhibit hydrate growth efficiently more than monomers and large polymers. In this paper, we propose a model that can explain this size effect on the basis of molecular dynamics simulations of a KHI, PVCap.