甘油三酯与降凝剂分子相互作用的理论研究
heoretical Study on the Interaction of Triglycerides with Pour Point depressant Molecules
本文对降凝剂分子聚十八烷基丙烯酸酯-乙酸乙烯酯(POA-VA)和聚十八烷基丙烯酸酯-马来酸酐（POA-MA）进行结构简化和模型构建，利用密度泛函理论，采用M062X方法,结合6-31g(d)基组,分别优化降凝剂分子和甘油三酯（TG）结构。在M06-2X/6-311G(d,p)水平下，计算得到甘油三酯与两种降凝剂的分子间相互作用能。通过计算发现，降凝剂与甘油三酯的相互作用能为负值，最大值可达约15.686kcal/mol。研究结果表明甘油三酯与降凝剂分子之间存在较强的相互作用。
In this paper, the structure of the pour point depressant molecule polyoctadecyl acrylate-vinyl acetate (POA-VA) and polyoctadecyl acrylate-maleic anhydride (POA-MA) is simplified and modeled using density functional theory. The theory, using the M06-2X method, combined with the 6-31g (d) basis group, optimizes the pour point depressant molecule and triglyceride (TG) structure, respectively. The intermolecular interaction energy of triglyceride and two pour point depressants was calculated at the M06-2X/6-311G (d, p) level. It is found by calculation that the interaction energy between the pour point depressant and the triglyceride is negative, and the maximum value can reach about 15.686 kcal/mol. The results show that there is a strong interaction between triglycerides and pour point depressant molecules.
涂芳、秦波
化学高分子化合物工业油脂化学工业
降凝剂分子甘油三酯M06-2X相互作用能
pour point depressant moleculetriglycerideM06-2Xinteraction energy
涂芳,秦波.甘油三酯与降凝剂分子相互作用的理论研究[EB/OL].(2019-03-18)[2025-08-02].http://www.paper.edu.cn/releasepaper/content/201903-222.点此复制
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