Enhanced sampling simulation analysis of the structure of lignin in the THF–water miscibility gap12. Issue 9 (10th February 2016)

• Record Type: Journal Article
• Authors: Smith, Micholas Dean; Petridis, Loukas; Cheng, Xiaolin; Mostofian, Barmak; Smith, Jeremy C.
• Is Part Of: Physical chemistry chemical physics. Volume 18:Issue 9(2016)
• Page Start: 6394
• Page End: 6398
• Publication Date: 2016-02-10
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/c5cp07088k
• Languages: English
• ISSNs: 1463-9076

Abstract

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. 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.