Conformations of low-molecular-weight lignin polymers in water

Petridis, Loukas; Smith, Jeremy C.

doi:10.1002/cssc.201501350

Title: Conformations of low-molecular-weight lignin polymers in water

Journal Article · Wed Jan 13 00:00:00 EST 2016 · ChemSusChem

DOI:https://doi.org/10.1002/cssc.201501350· OSTI ID:1327737

Petridis, Loukas ^[1]; Smith, Jeremy C. ^[2]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Univ. of Tennessee, Knoxville, TN (United States)

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. As a result, an implication relevant to cellulosic biofuel production is that lignin will self-aggregate even at high pretreatment temperatures.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1327737

Journal Information:: ChemSusChem, Vol. 9, Issue 3; ISSN 1864-5631

Publisher:: ChemPubSoc EuropeCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 39 works

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