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Recent progress in theoretical and computational studies on the utilization of lignocellulosic materials
Zhang, Yaqin1; He, Hongyan1; Liu, Yanrong1; Wang, Yanlei1; Huo, Feng1; Fan, Maohong2; Adidharma, Hertanto2; Li, Xuehui3; Zhang, Suojiang1,4
2019-01-07
Source PublicationGREEN CHEMISTRY
ISSN1463-9262
Volume21Issue:1Pages:9-35
AbstractLignocellulosic materials were conventionally treated as wastes for disposal, but have now become very important in modern life due to their great roles in the supply of renewable resources. Recently, significant attention has been paid to the dissolution of cellulose, hemicellulose, and lignin, and the production of chemicals and fuels from these feedstocks. It has been demonstrated that lignocellulose has great potential from a sustainable economy perspective and this field has been developing rapidly. Thus, it is critical to review the recent progress in studies on the utilization of lignocellulosic materials. In particular, this work was designed to highlight recent computation-based studies on the chemistry of lignocellulosic materials, from the structural and energetic properties of individual lignocellulose components to their reaction mechanisms in various systems. Importantly, this review summarizes some major simulation studies on the utilization of cellulose, hemicellulose, and lignin via dissolution, catalytic conversion, and pyrolysis by using density functional theory, first-principles calculation, molecular dynamics simulation, and conductor-like screening models. It has been shown that the theoretical and computational investigations play a key role in the understanding of the efficient utilization of lignocellulose.
DOI10.1039/c8gc02059k
Language英语
WOS KeywordDENSITY-FUNCTIONAL THEORY ; MOLECULAR-DYNAMICS SIMULATIONS ; ATOM FORCE-FIELD ; THERMAL-DECOMPOSITION MECHANISM ; POLYOXOMETALATE POM OXIDATION ; HYDROGEN-BONDING SYSTEM ; LIGNIN MODEL-COMPOUND ; SYNCHROTRON X-RAY ; CELLULOSE-I-ALPHA ; IONIC LIQUIDS
Funding ProjectNational Natural Science Foundation of China[21406230] ; National Natural Science Foundation of China[21336002] ; National Natural Science Foundation of China[21736003] ; Beijing Natural Science Foundation[2182068] ; Youth Innovation Promotion Association of CAS[2017066]
WOS Research AreaChemistry ; Science & Technology - Other Topics
WOS SubjectChemistry, Multidisciplinary ; Green & Sustainable Science & Technology
Funding OrganizationNational Natural Science Foundation of China ; Beijing Natural Science Foundation ; Youth Innovation Promotion Association of CAS
WOS IDWOS:000454943500001
PublisherROYAL SOC CHEMISTRY
Citation statistics
Cited Times:11[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/27729
Collection中国科学院过程工程研究所
Corresponding AuthorHe, Hongyan; Zhang, Suojiang
Affiliation1.Chinese Acad Sci, Beijing Key Lab Ion Liquids Clean Proc, State Key Lab Multiphase Complex Syst, CAS Key Lab Green Proc & Engn,Inst Proc Engn, Beijing 100190, Peoples R China
2.Univ Wyoming, Dept Chem & Petr Engn, Laramie, WY 82071 USA
3.South China Univ Technol, State Key Lab Pulp & Paper Engn, Sch Chem & Chem Engn, Guangzhou 510640, Guangdong, Peoples R China
4.Univ Chinese Acad Sci, Coll Chem Engn, 19 A Yuquan Rd, Beijing 100049, Peoples R China
Recommended Citation
GB/T 7714
Zhang, Yaqin,He, Hongyan,Liu, Yanrong,et al. Recent progress in theoretical and computational studies on the utilization of lignocellulosic materials[J]. GREEN CHEMISTRY,2019,21(1):9-35.
APA Zhang, Yaqin.,He, Hongyan.,Liu, Yanrong.,Wang, Yanlei.,Huo, Feng.,...&Zhang, Suojiang.(2019).Recent progress in theoretical and computational studies on the utilization of lignocellulosic materials.GREEN CHEMISTRY,21(1),9-35.
MLA Zhang, Yaqin,et al."Recent progress in theoretical and computational studies on the utilization of lignocellulosic materials".GREEN CHEMISTRY 21.1(2019):9-35.
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