Enhanced sampling simulation analysis of the structure of lignin in the THF?water miscibility gap [electronic resource]

• Ngôn ngữ: eng
• Ký hiệu phân loại: 621.48 Nuclear engineering
• Thông tin xuất bản: Washington, D.C. : Oak Ridge, Tenn. : United States. Dept. of Energy. Office of Science ; Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy, 2016
• Mô tả vật lý: Size: p. 6394-6398 : , digital, PDF file.
• Bộ sưu tập: Metadata
• ID: 263528
• Chủ đề: 1. 09 biomass fuels

Tóm tắt

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.