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Biomedical Engineering and Bioengineering Commons

Open Access. Powered by Scholars. Published by Universities.®

2013

Chemistry

Chemical pre-treatment

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Full-Text Articles in Biomedical Engineering and Bioengineering

Evaluation Of Coarse-Grained Mapping Schemes For Polysaccharide Chains In Cellulose, Sergiy Markutsya, Ajitha Devarajan, John Ysrael Baluyut, Theresa Lynn Windus, Mark S. Gordon, Monica H. Lamm Jan 2013

Evaluation Of Coarse-Grained Mapping Schemes For Polysaccharide Chains In Cellulose, Sergiy Markutsya, Ajitha Devarajan, John Ysrael Baluyut, Theresa Lynn Windus, Mark S. Gordon, Monica H. Lamm

Chemical and Biological Engineering Publications

A fundamental understanding of the intermolecular forces that bind polysaccharide chains together in cellulose is crucial for designing efficient methods to overcome the recalcitrance of lignocellulosic biomass to hydrolysis. Because the characteristic time and length scales for the degradation of cellulose by enzymatic hydrolysis or chemical pretreatment span orders of magnitude, it is important to closely integrate the molecular models used at each scale so that, ultimately, one may switch seamlessly between quantum, atomistic, and coarse-grained descriptions of the system. As a step towards that goal, four multiscale coarse-grained models for polysaccharide chains in a cellulose-Iα microfiber are considered. Using ...