title: Enhanced sampling simulation analysis of the structure of lignin in the THF-water miscibility gap.
abstract: 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. 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: Center for Molecular Biophysics, University of Tennessee/Oak Ridge National Laboratory, Oak Ridge, TN 37830, USA. smithjc@ornl.gov.
authors: Micholas Dean
authors: MD
authors: Smith
authors: Loukas
authors: L
authors: Petridis
authors: Xiaolin
authors: X
authors: Cheng
authors: Barmak
authors: B
authors: Mostofian
authors: Jeremy C
authors: JC
authors: Smith
mesh_terms: D005663:Furans / Q000737:chemistry*; D006860:Hydrogen Bonding; D008031:Lignin / Q000737:chemistry*; D008958:Models, Molecular; D008962:Models, Theoretical; D015394:Molecular Structure; D012995:Solubility; D014867:Water / Q000737:chemistry
chemical_list: D005663:Furans; D014867:Water; C018674:tetrahydrofuran; D008031:Lignin