Conformations of Low‐Molecular‐Weight Lignin Polymers in Water

• DOI: 10.1002/cssc.201501350
• Publication Date: 2016-01-14T09:08:22Z
• Authors: Loukas Petridis; Jeremy C. Smith
• Keywords: Degree of polymerization; Cellulosic ethanol

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