原油乳状液稳定机理的分子模拟研究

沥青质在稳定原油乳状液方面发挥重要的作用，采用分子动力学研究了沥青质分子在甲苯 水界面的吸附聚集行为，用量子化学方法研究了沥青质和水分子间以及沥青质分子之间的相互作用能，探讨了沥青质稳定乳状液的作用机理。结果表明，沥青质分子和水分子间氢键的形成是沥青质能够在油 水界面吸附的主要原因，沥青质分子之间的氢键和π π作用使得沥青质构成超分子结构，此超分子结构将水分子包围在内，阻止了水滴的聚并。此外，模拟研究了一种化学破乳剂的破乳过程，结果发现，破乳剂可以通过沥青质分子的间隙，为后续的破乳过程提供了可能。

Molecular Simulation Study on the Stabilization Mechanism of Curde Oil Emulsion

It is well known that asphaltene molecules play a significant role in stabilizing emulsions of water in crude oil. Molecular dynamics simulation was employed to investigate the aggregation behavior of asphaltene molecules in the toluene water interface. The intermolecular interaction energy was calculated by quantum chemistry. The action mechanism of asphaltene molecules was investigated. It is found that the hydrogen bonding between asphaltene and water is an important prerequisite for stabilizing the emulsion. The supra molecular structure is formed based on hydrogen bonding and π π interaction, and the supra molecules are twined together to form a protective film to prevent the coalescence of water droplets. Demulsification processes using a chemical demulsifier were also investigated. It is found that the demulsifier molecules can pass through the gap of asphaltenes molecules.