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Recent progress in theoretical and computational studies on the utilization of lignocellulosic materials

Abstract

Lignocellulosic materials were conventionally treated as wastes for disposal, but now have 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, as well the production of chemicals and fuels from these feedstocks. It has been demostrated that lignocellulose has the great potential in sustainable economy perspective and this field has been developed rapidly. Thus, it is critical to review the recent progress of the utilization of lignocellulosic materials. In particular, this work is designed to highlight the recent computational-based studies on the chemistry of lignocellulosic materials, from structural and energetic properties of the individual lignocellulose component to their reaction mechanisms in various systems. Importantly, this review summarizes some major simulation studies in the utilization process of cellulose, hemicellulose, and lignin via dissolution, catalytic conversion, and pyrolysis by using density functional theory, first-principle calculation, molecular dynamics simulation, and conductor-like screening model. It has been shown that the theoretical and computational investigations play a key role in the understanding of the efficient utilization of lignocellulose.

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Publication details

The article was received on 04 Jul 2018, accepted on 02 Nov 2018 and first published on 03 Nov 2018


Article type: Critical Review
DOI: 10.1039/C8GC02059K
Citation: Green Chem., 2018, Accepted Manuscript
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    Recent progress in theoretical and computational studies on the utilization of lignocellulosic materials

    Y. Zhang, H. He, Y. Liu, Y. Wang, F. Huo, M. Fan, H. Adidharma, X. Li and S. Zhang, Green Chem., 2018, Accepted Manuscript , DOI: 10.1039/C8GC02059K

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