Abstract The inhibition mechanism and the inhibition performance of four typical kinetic hydrate inhibitors (KHIs), poly(N-vinyl pyrrolidone) (PVP), poly(N-vinyl piperidone) (PVPip), poly(N-vinyl caprolactam) (PVCap) and poly(N-vinyl azacyclooctanone) (PVAco), have been studied using first-principle calculations and simulations. The results show that the inhibitors can disturb the local water structure, but also can adsorb onto the open hydrate cage, exhibiting the features of both the perturbation-inhibition and the adsorption-inhibition. By analyzing the molecular reactivity, KHI-water interactions, and adsorption ability of KHIs, it is found that the inhibition performance of the inhibitor increases with the increase of the lactam ring size, that is, PVP

中文翻译：

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聚（N-乙烯基内酰胺）聚合物动力学水合物抑制性能的分子洞察

摘要 四种典型的动力学水合物抑制剂（KHIs）、聚（N-乙烯基吡咯烷酮）（PVP）、聚（N-乙烯基哌啶酮）（PVPip）、聚（N-乙烯基己内酰胺）（PVCap）的抑制机制及抑制性能和聚（N-乙烯基氮杂环辛酮）（PVAco），已经使用第一性原理计算和模拟进行了研究。结果表明，抑制剂可以扰乱局部水结构，但也可以吸附在开放的水合物笼上，表现出扰动抑制和吸附抑制的特点。通过分析KHIs的分子反应活性、KHI-水相互作用和吸附能力，发现抑制剂的缓蚀性能随着内酰胺环尺寸的增加而增加，即PVP