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Title: Enhanced sampling simulation analysis of the structure of lignin in the THF–water miscibility gap

Using temperature replica-exchange molecular dynamics, we characterize a globule-to-coil transition for a softwood-like lignin biopolymer in a tetrahydrofuran (THF)-water cosolvent system at temperatures at which the cosolvent undergoes a de-mixing transition. The lignin is found to be in a coil state, similar to that in the high-temperature miscible region. Analysis of the transition kinetics indicates that THF acts in a surfactant-like fashion. In conclusion, the present study thus suggests that THF-water based pretreatments may efficiently remove lignin from biomass even at relatively low (non-water boiling) temperatures.
Authors:
 [1] ;  [1] ;  [1] ;  [1] ;  [1]
  1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Univ. of Tennessee, Knoxville, TN (United States)
Publication Date:
Grant/Contract Number:
AC05-00OR22725
Type:
Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics. PCCP (Print)
Additional Journal Information:
Journal Name: Physical Chemistry Chemical Physics. PCCP (Print); Journal Volume: 18; Journal Issue: 9; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry
Research Org:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). BioEnergy Science Center (BESC)
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
Subject:
09 BIOMASS FUELS
OSTI Identifier:
1327652

Smith, Micholas Dean, Petridis, Loukas, Cheng, Xiaolin, Mostofian, Barmak, and Smith, Jeremy C. Enhanced sampling simulation analysis of the structure of lignin in the THF–water miscibility gap. United States: N. p., Web. doi:10.1039/C5CP07088K.
Smith, Micholas Dean, Petridis, Loukas, Cheng, Xiaolin, Mostofian, Barmak, & Smith, Jeremy C. Enhanced sampling simulation analysis of the structure of lignin in the THF–water miscibility gap. United States. doi:10.1039/C5CP07088K.
Smith, Micholas Dean, Petridis, Loukas, Cheng, Xiaolin, Mostofian, Barmak, and Smith, Jeremy C. 2016. "Enhanced sampling simulation analysis of the structure of lignin in the THF–water miscibility gap". United States. doi:10.1039/C5CP07088K. https://www.osti.gov/servlets/purl/1327652.
@article{osti_1327652,
title = {Enhanced sampling simulation analysis of the structure of lignin in the THF–water miscibility gap},
author = {Smith, Micholas Dean and Petridis, Loukas and Cheng, Xiaolin and Mostofian, Barmak and Smith, Jeremy C.},
abstractNote = {Using temperature replica-exchange molecular dynamics, we characterize a globule-to-coil transition for a softwood-like lignin biopolymer in a tetrahydrofuran (THF)-water cosolvent system at temperatures at which the cosolvent undergoes a de-mixing transition. The lignin is found to be in a coil state, similar to that in the high-temperature miscible region. Analysis of the transition kinetics indicates that THF acts in a surfactant-like fashion. In conclusion, the present study thus suggests that THF-water based pretreatments may efficiently remove lignin from biomass even at relatively low (non-water boiling) temperatures.},
doi = {10.1039/C5CP07088K},
journal = {Physical Chemistry Chemical Physics. PCCP (Print)},
number = 9,
volume = 18,
place = {United States},
year = {2016},
month = {1}
}