Conformations of Low-Molecular-Weight Lignin Polymers in Water

ChemSusChem
Loukas Petridis, Jeremy C Smith

Abstract

Low-molecular-weight lignin binds to cellulose during the thermochemical pretreatment of biomass for biofuel production, which prevents the efficient hydrolysis of the cellulose to sugars. The binding properties of lignin are influenced strongly by the conformations it adopts. Here, we use molecular dynamics simulations in aqueous solution to investigate the dependence of the shape of lignin polymers on chain length and temperature. Lignin is found to adopt collapsed conformations in water at 300 and 500 K. However, at 300 K, a discontinuous transition is found in the shape of the polymer as a function of the chain length. Below a critical degree of polymerization, Nc =15, the polymer adopts less spherical conformations than above Nc. The transition disappears at high temperatures (500 K) at which only spherical shapes are adopted. An implication relevant to cellulosic biofuel production is that lignin will self-aggregate even at high pretreatment temperatures.

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Citations

Apr 5, 2020·ChemSusChem·Nicholas E ThornburgGregg Beckham
Sep 10, 2020·Advanced Materials·Xianpeng YangHiroyuki Yano
Jul 9, 2020·Proceedings of the National Academy of Sciences of the United States of America·Sai Venkatesh PingaliLoukas Petridis
Sep 19, 2020·Advanced Materials·Shengfei ZhouMarkus J Buehler
Jul 25, 2019·Polymers·Mitra S GanewattaChuanbing Tang
Mar 7, 2021·Bioresource Technology·Jonathan A Diaz-Baca, Pedram Fatehi
Feb 8, 2020·Biochimica Et Biophysica Acta. General Subjects·Takat B RawalLoukas Petridis
Nov 18, 2020·Langmuir : the ACS Journal of Surfaces and Colloids·Sonia Milena Aguilera-SeguraTzonka Mineva

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