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

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Abstract

Lignocellulosic 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.

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

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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., 2019, Advance Article
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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., 2019, Advance Article , DOI: 10.1039/C8GC02059K

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