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

Smith, Micholas Dean; Petridis, Loukas; Cheng, Xiaolin; Mostofian, Barmak; Smith, Jeremy C.

doi:10.1039/C5CP07088K

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

Journal Article · Tue Jan 26 00:00:00 EST 2016 · Physical Chemistry Chemical Physics. PCCP

DOI:https://doi.org/10.1039/C5CP07088K· OSTI ID:1327652

Smith, Micholas Dean ^[1]; Petridis, Loukas ^[1]; Cheng, Xiaolin ^[1]; Mostofian, Barmak ^[1]; Smith, Jeremy C. ^[1]

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

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.

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Research Organization:: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). BioEnergy Science Center (BESC)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1327652

Journal Information:: Physical Chemistry Chemical Physics. PCCP, Vol. 18, Issue 9; ISSN 1463-9076

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 18 works

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