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Understanding Plant Biomass via Computational Modeling
Advanced Materials ( IF 29.4 ) Pub Date : 2020-09-18 , DOI: 10.1002/adma.202003206
Shengfei Zhou 1 , Kai Jin 1 , Markus J Buehler 1
Affiliation  

Plant biomass, especially wood, has been used for structural materials since ancient times. It is also showing great potential for new structural materials and it is the major feedstock for the emerging biorefineries for building a sustainable society. The plant cell wall is a hierarchical matrix of mainly cellulose, hemicellulose, and lignin. Herein, the structure, properties, and reactions of cellulose, lignin, and wood cell walls, studied using density functional theory (DFT) and molecular dynamics (MD), which are the widely used computational modeling approaches, are reviewed. Computational modeling, which has played a crucial role in understanding the structure and properties of plant biomass and its nanomaterials, may serve a leading role on developing new hierarchical materials from biomass in the future.

中文翻译:

通过计算建模了解植物生物量

植物生物质,尤其是木材,自古就被用作结构材料。它还显示出新结构材料的巨大潜力,它是新兴生物精炼厂建设可持续社会的主要原料。植物细胞壁是主要由纤维素、半纤维素和木质素组成的分层基质。本文综述了使用广泛使用的计算建模方法密度泛函理论 (DFT) 和分子动力学 (MD) 研究的纤维素、木质素和木材细胞壁的结构、性质和反应。计算建模在理解植物生物质及其纳米材料的结构和性质方面发挥了至关重要的作用,可能在未来从生物质开发新的分层材料方面发挥主导作用。
更新日期:2020-09-18
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