Abstract
The inhibition performance of a typical low-dosage hydrate inhibitor, polyvinylcaprolactam (PVCap), has been investigated by a combination method of density functional theory calculation and ab initio molecular dynamics simulation. The results show that PVCap can attract its neighboring planar water rings and destroy them, making the precursors of the cage-like structures disappear. Further, PVCap is likely to adsorb on the face of the water cage, attributing to both hydrophobic and hydrogen bonding interactions. The adsorption of PVCap can effectively inhibit the aggregation of water cages, and this phenomenon is more significant for 51262 cages than 512 cages.
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