Abstract
Kinetic hydrate inhibitors (KHIs) have been used in the oil and gas industry as a cost-effective hydrate mitigation strategy, but the intrinsic inhibition mechanisms are less conclusive and require further verification. In this study, we have focus on the adsorption of KHIs on the metal surfaces to understand the inhibition performance by performing the first-principles computational method. The results show that KHIs are preferentially adsorbed onto the Fe surface than the Fe3O4 surface, and they accept electrons from the Fe surface, but donate electrons to the Fe3O4 surface. The hydrophobic interaction plays a dominate role in the adsorption affinity, and the electron transfer between KHIs and the surface enhances the adsorption stability. In addition, the adsorption affinity of four poly(N-vinyl lactam)s with 5–8-membered rings is compared, and PVCap that has a 7-membered ring shows the strongest adsorption strength on the Fe surface.
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