秸稈超分子表征研究.pdf

1、華北電力大學碩士學位論文摘要秸稈以其分布范圍廣、年產量高、經(jīng)濟效益高等優(yōu)點逐漸成為生物質研究領域的重點。秸稈熱解作為生物質能源利用的主要方式之一，對其機理的研究是發(fā)展生物質能的主要任務，而對秸稈超分子結構進行表征研究是前提條件。本文采用密度泛函理論方法和統(tǒng)計熱力學方法，通過秸稈組成成分結構模型及超分子結構模型的構建，分析分子間相互作用力大小及其作用機理，結合模型從微觀領域解釋宏觀物性，對秸稈超分子中的復合體熱解情況進行初步研究，從而為今

2、后秸稈熱解機理在微觀領域的研究提供一定的理論支持。關鍵詞:秸稈超分子，纖維素，半纖維素，木質素，分子間相互作用力ABSTRACTStrawbeeamegraduallythefocusofresearehfieldofbiomassduetoitswiderdistribution，higherannualyield，highereeonomiebenefit50on.StrawPyrolysiswasoneofimPortantmet

3、hodsfbiomassenergyutilization.StudyingonitsmeehanismwasthekeytodeveloPmentofbiomassenergy.StrawsuPermoleeulecharaeterizationwasPremiseofstudyingonthestrawPyrolysismechanism.InthisPaPer，structuralmodelsofcellulose，hemicel

4、lulose，ligninandstrawsuPermoleeulewereestablished，densityfunetionalthoery(DFT)statistiealthermodynamieswereadoPtedtoanalyseintermoleeularinteraCtionfces，exPlainmacroseoPiealPhysiealcharaeteristicsfrommieroeosmicdomain，an

5、dstudyPyrolysiseharateristiesofPolymersinstrawsuPermoleeule，50astoereattheoretiealfoundationfthestudyofstrawPyrolysismeehanism.LeiHe(EngineeringThermalPhysies)DireetedbyProf.ChangqingDongKEYWORDS:strawsuPermoleeule，eellu

6、lose，hemiccllulose，lignin，intermolecularinteraetionfCeS華北電力大學碩士學位論文3.1纖維素結構...................................................................................................……163.1.1纖維素大分子結構.............................

7、.................................................……163.1.2纖維素超分子結構..............................................................................……173.2半纖維素結構...............................................................

8、................................……183.2.1半纖維素的組成.................................................................……，.....……，.…183.2.2秸稈半纖維素結構..............................................................................…

9、…183.3木質素結構...................................................................................................……193.3.1木質素的先體、類型及其化學結構....................................................……193.3.2秸稈木質素的表征研究...............

10、........................................................……203.3.3秸稈木質素結構主體間的聯(lián)結方式....................................................……223.4纖維素、半纖維素和木質素之間的連接......................................................……233.4.1半

11、纖維素和木質素之間的連接............................................................……233.4.2纖維素和半纖維素之間的連接............................................................……243.5本章小結.......................................................

12、.................................……，.…，...……24第四章秸稈超分子結構模型的構建............................……“，.……，……，…，..........……254.1秸稈纖維素結構模型的構建.，…，.…，……，..…，.，，..…，........................................……254.2秸稈半纖維素結構模型的構建........

13、.............................................................……284.3秸稈木質素結構模型的構建...................................................……，...............……314.4秸稈超分子平均結構模型的構建..................................................

14、...............……364.5本章小結.......................................................................................................……39第五章秸稈超分子非共價鍵研究及其熱力學分析............................................……405.1氫鍵.............

15、.................................................................................................……405.1.1纖維素中的氫鍵..................................................................................……405.1.2秸稈纖維素一半纖維素中的氫鍵..

16、........................................................……425.2OH一p鍵.......................................................................................................……455.3p一p堆砌作用力..................................

17、............................................................……475.3.1邊對面式p一p堆砌作用力....................................................................……475.3.2面對面式p一p堆砌作用力..................................................

18、..................……495.4范德華力.......................................................................................................……515.5本章小結.............................................................................