Pretreatment mechanism ofβ-O-4 lignin during phosphoric acid-acetone process based on density functional theory and molecular dynamic simulations  

作　　者：Zhang Junjiao Zhu Jinqi Lin Changfeng Wang Tipeng Dong Changqing Qin Wu 

机构地区：[1]National Engineering Laboratory for Biomass Power Generation Equipment,School of Renewable Energy,North China Electric Power University,Beijing 102206,China

出　　处：《International Journal of Agricultural and Biological Engineering》2016年第2期127-136,I0004,共11页国际农业与生物工程学报（英文）

基　　金：the National Natural Science Foundation of China(51206044);111 Project(B12034);the Fundamental Research Funds for the Central Universities(2014MS36,2014ZD14);the Beijing Natural Science Foundation(3132017).

摘　　要：Pretreatment mechanism ofβ-O-4 lignin(Lβ-O-4)during the phosphoric acid-acetone process involves a series of interactions between lignin and solvent molecule(H2O,CH3COCH3 and H3PO4)which lead to the adsorption,solubility and decomposition of lignin.Coniferyl alcohol guaiacyl glycerol(CAGG)with the predominant linkage(β-O-4 ether bond)was chosen as the modelβ-O-4 lignin(Lβ-O-4)for investigating the detailed pretreatment mechanism based on density functional theory calculations and molecular dynamic simulations.Interactions betweenβ-O-4 lignin and solvent molecules were firstly detected.Only physical interaction occurred betweenβ-O-4 lignin and the solvent molecule.The attractive van der Waals interaction favored CH3COCH3 molecules approaching to Lβ-O-4,showing a compatibility of Lβ-O-4 in CH3COCH3 solution.Furthermore,following the temperature effect on the dynamics processes,larger dynamics calculations and experiments were carried out to reveal the detailed dissolution and precipitation ofβ-O-4 lignin in various solutions.

关 键 词：LIGNIN LIGNOCELLULOSE BIOMASS PRETREATMENT density functional theory(DFT) 

分 类 号：O64[理学—物理化学]