摘要
为研究沥青质分子聚集体中的氢键作用,用量子力学与分子动力学相结合的方法对形成沥青质分子聚集体中的氢键进行了研究。结果发现,沥青质分子中含有的N、S、O等杂原子是沥青质分子形成氢键的必要条件;沥青质分子聚集体形成单个氢键的键能较小,但聚集体中含有多个氢键时,其分子间的作用力会大幅增加。沥青质分子形成氢键的本质是由于H原子与杂原子的价层轨道电子进行叠加形成的,沥青质分子间有极少量的电子转移,导致形成弱的次级键;在氢键作用中,起主要作用的是轨道相互作用能和色散作用能。
Hydrogen bonds in asphaltene molecule aggregates were studied with both quantum mechanics and molecular dynamics. It was found that the heteroatoms such as N, S, O in the asphaltene molecules are prerequisite for asphaltene molecules to form hydrogen bonds; only weak bond energy exist in asphaltene molecular aggregates in case of single hydrogen bond presence, however, intermolecular force can be significant when aggregates have multiple hydrogen bonds. The nature of hydrogen bonds formed by asphaltene molecules is due to the superposition of orbital electrons of the valence between H atoms and heteroatoms. Small amount electron transfer between the asphaltene molecules can result in weak secondary bonds formation; both orbital interaction energy and dispersive interaction energy plays the main role in hydrogen bonding.
引文
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