Title :
Modeling of straw lignin molecule
Author :
Dong, Changqing ; He, Lei ; Zhang, Junjiao ; Jiang, Dalong ; Yang, Yongping
Author_Institution :
Nat. Eng. Lab. of Biomass Power Generation Equip., North China Electr. Power Univ., Beijing, China
Abstract :
The pyrolysis of straw was one of the important ways for biomass utilization. Chemical structure of straw lignin had great impact on the decomposition process of straw. In this paper, lignin molecule was modeled with an average structure method and optimized with Density Functional Theory (DFT). The most stable conformations of structural units and structural model of straw lignin were obtained by the optimizing calculation.
Keywords :
chemical structure; density functional theory; molecular configurations; polymers; pyrolysis; renewable materials; DFT; average structure method; biomass utilisation; density functional theory; lignin structural unit conformation; optimisation; straw decomposition process; straw lignin chemical structure; straw lignin molecule modeling; straw pyrolysis; Alcoholism; Biological materials; Biomass; Chemical processes; Density functional theory; Helium; Magnetic materials; Nuclear magnetic resonance; Optimization methods; Power generation; lignin; straw; structural model;
Conference_Titel :
Sustainable Power Generation and Supply, 2009. SUPERGEN '09. International Conference on
Conference_Location :
Nanjing
Print_ISBN :
978-1-4244-4934-7
DOI :
10.1109/SUPERGEN.2009.5348039
