Computational Simulations Provide New Insights for the Interaction of Cellulose With Ionic Liquids

Ionic liquids (ILs) are organic salts that are typically fluid below 100 °C.

The Science

Developing effective pre-treatment methods for lignocellulosic biomass for production of biofuels is an active area of research. Room temperature ionic liquids are highly effective solvents for cellulosic biomass, but the dissolution mechanism is not well understood. Seema Singh, Hanbin Liu, and coworkers at DOE’s Joint BioEnergy Institute (JBEI) have used high performance computational simulations to investigate the mechanism of action of imidazolium acetate ionic liquids on cellulose. They found that the anionic component of the ionic liquids forms hydrogen bonds with cellulose that are three times stronger than those found in water. Furthermore, the cationic species in the ionic liquids also play a pivotal role in the dissolution process through hydrophobic interactions with the polysaccharide chains of cellulose. This research opens new possibilities for rapid computational screening of a wide range of ionic liquids for pre-treatment processes. The research made use of leadership computing capabilities at the National Energy Research Scientific Computing Center (NERSC) and has just been published in the Journal of Physical Chemistry Section B.


Liu, H., K. L. Sale, B. M. Holmes, B. A. Simmons, S. Singh. 2010. “Understanding the Interactions of Cellulose with Ionic Liquids: A Molecular Dynamics Study,” Journal of Physical Chemistry B 114, 4293–301. DOI:10.1021/jp9117437.