石油瀝青質締合體的分子動力學研究和抑制劑的篩選.pdf

1、中國石油大學碩士研究生學位論文華東(申請理學碩士學位)石油瀝青質締合體的分子動力學研究和抑制劑的篩選學科專業(yè)：培養(yǎng)方向：碩士生：指導教師：理論物理凝聚態(tài)理論李英峰盧貴武教授張軍副教授入學日期：2004年09月論文完成日期：2007年4月MolecularDynamicsStudyofthePetroleum—DerivedAsphalteneAggregateandtheChoiceoflnhibitorsLiYingfeng(Xhee

2、ryPhysics)DirectedbyProfessorLUCluiwuandAssociateProfessorZhangJunAbstractInthispapertheAsphalteneAggregateisstudiedusingtheMolecularDynamicsSimulationmethodsFirstlythemolecularstructuresoftheasphalteneaggregateweresimul

3、atedundernormaltemperatureandhighertemperature，respectivelyusingmoleculardynamicssimulationmethodAndunderhighertemperature，theinfluencesoffivesolventsonthemicrostructureoftheasphalteneaggregatewereinvestigated，Basedonthe

4、variationtrendsofthedistancesbetweentheadjacentasphaltenemoleculesandthelengthofthehydrogenbond，thedisassociatingeffectsontheaggregationofdifferentsolventsarediscussedSecondlyusingmolecularmechanicsandmoleculardynamicsme

5、thod，theinfluencesofdifferentsolventsonthemolecularstructure，interactionenergyandthestabilityoftheasphalteneaggregateWeresimulatedatnormaltemperatureandhi曲ertemperature，respectivelyBasedonthestnlcturalvariationandtheinte

6、ractionenergiesoftheasphalteneaggregate，theaggregatingmechanismoftheaggregateandthedisassociatingeffectsofdifferentsolventsareanalyzedFinallyaccordingtothesimulationresultsnitrobenzeneandbenzenearechosenastheexcellentinh