Jump to main content
Jump to site search

Issue 9, 2016
Previous Article Next Article

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

Author affiliations

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.

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

Back to tab navigation

Supplementary files

Publication details

The article was received on 18 Nov 2015, accepted on 24 Jan 2016 and first published on 26 Jan 2016


Article type: Communication
DOI: 10.1039/C5CP07088K
Citation: Phys. Chem. Chem. Phys., 2016,18, 6394-6398
  •   Request permissions

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

    M. D. Smith, L. Petridis, X. Cheng, B. Mostofian and J. C. Smith, Phys. Chem. Chem. Phys., 2016, 18, 6394
    DOI: 10.1039/C5CP07088K

Search articles by author

Spotlight

Advertisements