本文選題：木質(zhì)素 + -′鍵型��； 參考：《材料導(dǎo)報(bào)》2016年22期

【摘要】：選用5-5′鍵型連接的木質(zhì)素二聚體為研究對(duì)象,基于B3LYP/6-31g基組和密度泛函理論(DFT)對(duì)其進(jìn)行了高溫?zé)峤馕⒂^化學(xué)反應(yīng)機(jī)理研究,設(shè)計(jì)了5-5′型木質(zhì)素二聚體高溫?zé)峤夥磻?yīng)的5條初反應(yīng)路徑,并在分析初反應(yīng)結(jié)果的基礎(chǔ)上設(shè)計(jì)了7條次反應(yīng)路徑,對(duì)每條路徑的反應(yīng)物及其產(chǎn)物進(jìn)行了結(jié)構(gòu)優(yōu)化,計(jì)算了1500K溫度下每條反應(yīng)路徑的熱力學(xué)及動(dòng)力學(xué)參數(shù)。結(jié)果表明,5-5′型木質(zhì)素苯環(huán)位上的甲氧基具有很強(qiáng)的活性,甲氧基中O-CH3鍵以及Caromatic-OCH3鍵較易斷裂;通過(guò)計(jì)算得出初反應(yīng)的R3、R4反應(yīng)焓變較小,分別為192.7kJ/mol和270.5kJ/mol,認(rèn)為該熱解反應(yīng)的主反應(yīng)路徑以R3及R4為主;該熱解反應(yīng)得到的最終產(chǎn)物有3-4,二羥基甲苯、對(duì)羥基甲苯、2-乙烯-4-甲基-3,5-二烯環(huán)己酮、甲烷、甲醇及甲醛。
[Abstract]:The microchemical reaction mechanism of 5-5'bonded lignin dimer was studied based on B3LYP/6-31g basis set and density functional theory (DFT). Five initial reaction paths for the pyrolysis of 5-5 'lignin dimer at high temperature were designed. Based on the analysis of the initial reaction results, seven reaction paths were designed, and the structure of the reactants and their products of each route was optimized. The thermodynamic and kinetic parameters of each reaction path at 1500 K were calculated. The results show that the methoxyl group on the benzene ring of 5-5 'lignin has strong activity, the O-CH3 bond and the Caromatic-OCH3 bond in the methoxy group are easy to break, and the enthalpy of the initial reaction R3N R4 reaction is smaller. 192.7kJ/mol and 270.5kJ / mol respectively, the main reaction paths of the pyrolysis reaction are R3 and R4, and the final products of the pyrolysis reaction are 3-4, dihydroxytoluene, p-hydroxytoluene 2-ethylene-3-methyl-3-diene cyclohexanone, methane, methanol and formaldehyde.
【作者單位】： 長(zhǎng)沙理工大學(xué)能源與動(dòng)力工程學(xué)院;
【基金】：國(guó)家自然科學(xué)基金(51276023) 湖南省自然科學(xué)基金(2015JJ4005)
【分類(lèi)號(hào)】：O636.2

【相似文獻(xiàn)】

相關(guān)期刊論文 前4條

1 閆衛(wèi)鋒;王蘇;馬偉;李帥輝;范秉誠(chéng);何宇中;崔季平;;酚醛樹(shù)脂高溫?zé)峤獾募げü軐?shí)驗(yàn)研究[J];力學(xué)學(xué)報(bào);2009年04期

2 劉海;董曉;何遠(yuǎn)航;;TNT高溫?zé)峤饧昂紙F(tuán)簇形成的反應(yīng)分子動(dòng)力學(xué)模擬[J];物理化學(xué)學(xué)報(bào);2014年02期

3 李雪飛;張劍;沈龍海;崔啟良;鄒廣田;;三聚氰胺熱解產(chǎn)物的特性分析[J];吉林大學(xué)學(xué)報(bào)(理學(xué)版);2008年03期

4 ;[J];;年期

，

本文編號(hào)：1846103