Simulations Reveal Conformational Changes of Methylhydroxyl Groups during Dissolution of Cellulose Iβ in Ionic Liquid 1-Ethyl-3-methylimidazolium Acetate

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 st...

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Veröffentlicht in:	The journal of physical chemistry. B 2012-07, Vol.116 (28), p.8131-8138
Hauptverfasser:	Liu, Hanbin, Cheng, Gang, Kent, Michael, Stavila, Vitalie, Simmons, Blake A, Sale, Kenneth L, Singh, Seema
Format:	Artikel
Sprache:	eng
Schlagworte:	Cellulose - chemistry Hydrogen Bonding Imidazoles - chemistry Ionic Liquids - chemistry Molecular Conformation Molecular Dynamics Simulation
Online-Zugang:	Volltext
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