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.

通过结合密度泛函理论计算和从头算分子动力学模拟的方法，研究了典型的低剂量水合物抑制剂聚乙烯己内酰胺（PVCap）的抑制性能。结果表明，PVCap可以吸引周围的平面水环并破坏它们，使笼状结构的前体消失。另外，PVCap可能会吸附在水笼的表面上，这归因于疏水和氢键相互作用。PVCap的吸附可有效抑制水笼的聚集，这种现象在5 ¹² 6 ²笼中比5 ¹²笼更为明显。