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Conformations of Low‐Molecular‐Weight Lignin Polymers in Water
Author(s) -
Petridis Loukas,
Smith Jeremy C.
Publication year - 2016
Publication title -
chemsuschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 2.412
H-Index - 157
eISSN - 1864-564X
pISSN - 1864-5631
DOI - 10.1002/cssc.201501350
Subject(s) - lignin , polymer , cellulose , chemistry , aqueous solution , degree of polymerization , cellulosic ethanol , hydrolysis , polymerization , chemical engineering , polymer chemistry , molecular dynamics , biomass (ecology) , organic chemistry , computational chemistry , oceanography , engineering , geology
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, N c =15, the polymer adopts less spherical conformations than above N c . 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.