关键词: 重质船用燃料油, 沥青质分子, 相容性, 分子动力学

Abstract: The electrostatic potential distribution, intermolecular binding energy, molecular solubility parameters of asphaltene molecules and diesel mixed raw materials in heavy marine fuel oil and the compatibility of components made up of molecules in simulated solution were studied by molecular dynamics simulation methods. The results showed that the electrostatic potential distribution of marine fuel molecules from different sources was different due to the difference between their structures, the more similar the molecular structure of diesel fuel blending raw material and asphaltene was, the higher the intermolecular binding energy was, and the more similar the solubility parameter values were. In the binary simulation solution of diesel oil and asphaltene, the interaction energy between components and the cohesiveness energy of asphaltene molecules in the simulation solution corresponded well with the molecular distribution of asphaltene molecules. The greater the extent of the inter-component interaction energy than the inter-component cohesion energy of asphaltene was, the stronger the dispersion ability of diesel solvent to asphaltene was. The premise of solvent-sol dispersing asphaltene was that strong interaction could be formed between the two molecules and there were enough solvent components, it could ensure that the interaction energy between the solvent component and the asphaltene component was greater than the cohesion energy of the asphaltene component.

Key words: heavy marine fuel oil, asphaltene molecule, compatibility, molecular dynamics