重质油分子结构及芳香特性研究

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1、中国石油大学（华东）硕士学位论文重质油分子结构及芳香特性研究姓名：杨天方申请学位级别：硕士专业：无线电物理指导教师：郭文跃20080401InvestigationonStructuresandAromaticCharacteristicsofHeavyoilsYangTianfang(RadioPhysics)DirectedbyProf．GuoWenyueAbstractLaserdesorptionionizationmassspectrometry(LDI—MS)carlbeusedtoinvestigatemolecularweightdistributionsandavera

2、gemolecularweightsofresiduesaccuratelyandrapidly．InordertounderstandthestructuralchangesinthehydrogenationreactionsofLunguatmosphericresidue(LAR)，LDI-MStogetherwithnuclearmagneticresonance(NMR)isemployedtotestthemolecularweightsandmeanstructuralparametersoftheLARcomponentsinvolvedinthereactions，e

3、．g．Nc／NH，fA，RA，andSOon．ExperimentalresultssuggestthatLDI-MSCallefficientlydesorbresiduemolecules．NodimerisobservedinLDI—MSexperiment，suggestingpolymerizationofthemoleculesdoesn’toccur．Inthehydrogenationreactions，NdNHisfoundtodecreaseandthesidechainsofaromaticringarebroken．ThecomponentsofLARareapp

4、arentlylightened．Furthermore，inordertounderstandthearomaticcontributionofmodelmoleculesofheavyoils，polyacenederivativesacenes(A1-A4)，phenacenes(P3一P4)，helicene(H4)andperinaphthalenederivativesarestructurallyoptimizedusingDFTmethods．Onthebasisoftheoptimizations，aromaticitiesofallthemoleculesareinv

5、estigatedbytheindicesofharmonicoscillatormodelofaromaticity(HOMA)，independentnuclearchemicalshift(NICS)，andpara-delocalizationindex(PDI)．Aromaticityofcenterandoutsidetingsinpolyacenesaswellasofsubstitutedandunsubstitutedringsforsinglesubstitutedperinaphthalenederivativesareconsidered．Thecorrelati

6、onsofdifferentaromaticindices，i．e．，HOMA，NICSandPDIarediscussed，therelationshipbetweenHOMO-LUMOGAPandaromaticitythatshowsmoleculesreactivityandaromaticityarealsostudied．Withaviewtosupplingtheoryguidanceforprocessingheavyoils，structuresandaromaitcitiesofthemodelmoleculesarecarefullyinvestigated．Key

7、words：LDI—MS，Hydrogenationreaction，Heavyoilstructure，Aromaticindex1l主要符号表芳香环0【碳相连的饱和氢原子数芳香环p碳上的氢以及以远的CH2、CH基上的饱和氢原子数芳香环的Y位以及以远的CH3基上的饱和氢原子数芳香碳直接相连的芳香氢原子数芳香环饱和碳上相连的氢原子数氢碳比芳碳率芳香环数数均分子量重均分子量芳香碳数四甲基硅烷V凰娜巩k‰渊瓢欺‰瓯

8、耋关于学位论文的独创