Simulations reveal conformational changes of methylhydroxyl groups during dissolution of cellulose Iβ in ionic liquid 1-ethyl-3-methylimidazolium acetate

The Journal of Physical Chemistry. B
Hanbin LiuSeema Singh

Abstract

In this work, we use molecular dynamics (MD) simulations to study the dissolution of microcrystalline cellulose in the ionic liquid 1-ethyl-3-methylimidazolium acetate (abbreviated as [C2mim][OAc]) at 20 wt % loading. The interactions of [C2mim][OAc] with the Iβ cellulose structure at 120 °C were studied. The results show that both the cation and the anion of [C2mim][OAc] penetrate into the cellulose Iβ crystal structure but that the anion in particular forms strong hydrogen bonds with cellulose. Our results also show that the methylhydroxyl groups of cellulose solvated in [C2mim][OAc] are predominantly in the gauche-trans (gt) conformation, in contrast to the dominant trans-gauche (tg) conformation of cellulose Iβ in air or the gauche-gauche (gg) conformation for cellulose chains in water or after pretreatment with ammonia. Because the gt conformation is found mainly in cellulose II, these simulations suggest that regenerated cellulose under similar pretreatment conditions is composed mainly of cellulose II, and this result was confirmed by X-ray diffraction of samples processed under similar pretreatment conditions. These simulations provide new insight into the efficacy of [C2mim][OAc] pretreatment, suggesting that [C2mim][O...Continue Reading

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Citations

Jun 21, 2012·The Journal of Physical Chemistry. B·Giovanni BellesiaS Gnanakaran
Sep 26, 2015·The Journal of Physical Chemistry. B·Ramakrishnan ParthasarathiSeema Singh
Mar 26, 2015·Physical Chemistry Chemical Physics : PCCP·Vivek S BharadwajC Mark Maupin
Jun 23, 2015·Physical Chemistry Chemical Physics : PCCP·Yao LiXingmei Lu
Jan 30, 2015·Physical Chemistry Chemical Physics : PCCP·Brooks D Rabideau, Ahmed E Ismail
Oct 16, 2018·Journal of Biomolecular Structure & Dynamics·Bharat Manna, Amit Ghosh
Sep 20, 2016·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Sarah E NormanTristan G A Youngs
Jun 7, 2017·Journal of Materials Chemistry. B, Materials for Biology and Medicine·M A JohnsR I Sharma
Apr 29, 2021·Journal of Materials Chemistry. B, Materials for Biology and Medicine·Yuuki Hata, Takeshi Serizawa
Dec 22, 2017·The Journal of Physical Chemistry. B·Takuya UtoJun-Ichi Kadokawa
Apr 18, 2015·The Journal of Physical Chemistry. B·Kazu HirosawaMitsuhiro Shibayama

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