沥青质分子聚集体的解离对策  

Theoretical Study on Disaggregation Strategies for Asphaltene Aggregates

作　　者：蔡新恒 龙军[1] 任强[1] 董明[1] 侯焕娣[1] 王威[1] CAI Xinheng;LONG Jun;REN Qiang;DONG Ming;HOU Huandi;WANG Wei(Research Institute of Petroleum Processing,SINOPEC,Beijing 100083,China)

机构地区：[1]中国石化石油化工科学研究院,北京100083

出　　处：《石油学报（石油加工）》2020年第5期889-898,共10页Acta Petrolei Sinica(Petroleum Processing Section)

基　　金：中国石油化工股份有限公司课题(ST18012)资助。

摘　　要：针对沥青质分子大芳环体系和多杂原子结构特征引起的π-π相互作用及氢键作用,运用量子力学、分子动力学等方法,研究沥青质分子聚集体的解离对策。对于π-π相互作用,从降低沥青质分子间π电子云重叠和减少沥青质分子的π电子数目两个方向研究解离措施;对于氢键作用,从降低沥青质分子间S—H、N—H、O—H间轨道叠加电子转移效应和减少沥青质分子的S、N、O数目两个方向研究解离措施。结果表明:引入π电子云分散剂可有效降低沥青质分子间π电子云重叠程度,对沥青质分子的稠合芳环进行局部加氢饱和可以减少其π电子数目,两条途径的分子模拟结果均能实现沥青质分子聚集体的解离;削弱沥青质分子间π-π相互作用对减弱氢键作用具有明显的促进作用;针对π-π相互作用的解离思路和措施也适应于金属卟啉分子与沥青质分子形成的聚集体,镍卟啉分子与沥青质分子形成的聚集体的解离难度比钒卟啉的大;提高温度加剧分子热运动及脱除杂原子可削弱或消除氢键作用,但在沥青质分子的其他芳环体系未改变的前提下,消除氢键作用不能实现对沥青质分子聚集体的完全解离。To explore disaggregation strategies for asphaltene aggregates,quantum mechanics and molecular dynamics simulation were applied to studyπ-πinteraction and hydrogen bonding caused by the special structure of asphaltenes.To weakenπ-πinteraction in asphaltene aggregates,reducing eitherπ-electron cloud overlap orπelectron number were proposed.Both less electron transfer effect among S—H,N—H and O—H and less S,N and O atoms in asphaltenes can reduce hydrogen bonding effects.Simulation results show that addingπ-electron can dilute component,promoting molecular thermal motion,hydrogenation of aromatic rings and removing heteroatoms in asphaltenes can help disperse asphaltene molecular aggregates.Disaggregation strategies againstπ-πinteraction also work for treating aggregates of metalloporphyrin and asphaltenes.Disaggregation of aggregates formed by nickel porphyrin and asphaltenes is more difficult than disaggregation of vanadyl porphyrin aggregates.When polyaromatic structures in asphaltene molecules do not change,reducing hydrogen bonding effects cannot help disaggregation of asphaltene aggregates.

关 键 词：沥青质 分子聚集体 解聚 Π-Π作用 氢键作用 

分 类 号：TE622[石油与天然气工程—油气加工工程]