Understanding the Interactions of Cellulose with Ionic Liquids: A Molecular Dynamics Study

• Published in: The journal of physical chemistry. B Vol. 114; no. 12; pp. 4293 - 4301
• Main Authors: Liu, Hanbin, Sale, Kenneth L, Holmes, Bradley M, Simmons, Blake A, Singh, Seema
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 01.04.2010
• Subjects: B: Statistical Mechanics, Thermodynamics, Medium Effects; Biomass; Cellulose - chemistry; Ions; Molecular Dynamics Simulation; Solubility; Static Electricity; Thermodynamics

Ionic liquids (ILs) have recently been demonstrated to be highly effective solvents for the dissolution of cellulose and lignocellulosic biomass. To date, there is no definitive rationale for selecting ionic liquids that are capable of dissolving these biopolymers. In this work, an all-atom force fi...