石油沥青质缔合体的分子动力学研究

 应用分子动力学方法，分别模拟了在常温和加热条件下沥青质缔合体的分子构型，并考察了加热条件下5种溶剂对沥青质缔合体微观结构的影响。依据沥青质分子间距和氢键键长的变化规律，分析讨论了沥青质缔合的微观机理，有利于石油沥青质沉积抑制剂和清除剂的研究。

STUDY ON THE MOLECULAR DYNAMICS OF PETROLEUM-DERIVED ASPHALTENE AGGREGATE

The molecular structures of the asphaltene aggregate were simulated under normal temperature and higher temperature,respectively,by using molecular dynamics simulation method.The influences of five solvents on the micro-structure of the asphaltene aggregate under heating condition were investigated.Based on the variation trends of the distances between the adjacent asphaltene molecules and the length of the hydrogen bond,the micro mechanism of the aggregation of the asphaltene molecules was analyzed and discussed.The results presented here can be applied into the molecular design of the inhibitors and removers for the asphaltene deposits.