天然气水合物动力学抑制剂与水分子相互作用研究

为了解天然气水合物动力学抑制剂的分子结构对其抑制性能的影响，分析了不同结构动力学抑制剂与水分子之间的相互作用规律。采用分子模拟方法，分别研究了含有环状结构的动力学抑制剂PVP和PVCap，含有链状结构的动力学抑制剂PMC，以及同时含有环状结构和链状结构的新型动力学抑制剂YZ与水分子之间的相互作用。研究发现，动力学抑制剂与水分子间的相互作用与动力学抑制剂结构密切相关:具有环状结构的动力学抑制剂可以有效降低溶液中水分子的扩散系数，具有链状结构的动力学抑制剂可以与水分子形成更多的氢键，同时具有环状结构与链状结构的动力学抑制剂其抑制性更强。研究结果进一步明确了动力学抑制剂分子结构对其抑制性能影响的机理，对研制天然气水合物动力学抑制剂具有指导意义。 

The Interaction between Gas Hydrate Kinetics Inhibitors and Water Molecules

In order to understand the influence of the molecular structure of gas hydrate kinetics inhibitors on its inhibitory performance, the interactions between kinetics inhibitors with different structures and water molecules were analyzed. By utilizing a molecular simulation method, the interactions between water molecules with the cyclic structure-bearing kinetic inhibitors (PVP and PVCap), the chain structure-bearing kinetic inhibitor (PMC), and the novel kinetic inhibitor containing both cyclic structure and chain structure (YZ) were studied. The study found that the interactions between kinetics inhibitors and water molecules were closely related to the structures of kinetic inhibitors. First, the cyclic structure-bearing kinetic inhibitors could effectively reduce the diffusion coefficient of water molecules in the solution. Second, the chain structure-bearing kinetic inhibitor could form more hydrogen bonds with water molecules, and the kinetic inhibitor containing both cyclic structure and chain structure presented stronger inhibition. The study results further clarified the influencing mechanism of kinetic inhibitor molecular structure on its inhibition performance, which demonstrated itself to be effective for guiding the development of gas hydrate kinetic inhibitors.