U.S. Department of Energy Office of Biological and Environmental Research

BER Research Highlights


Computational Simulations Provide New Insights for the Interaction of Cellulose With Ionic Liquids
Published: April 19, 2010
Posted: April 23, 2010

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 and Hanbin Liu and co-workers 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.

Reference: Hanbin Liu, Kenneth L. Sale, Bradley M. Holmes, Blake A. Simmons and Seema Singh, "Understanding the Interactions of Cellulose with Ionic Liquids: A Molecular Dynamics Study," J. Phys. Chem. B, volume 114, pages 4293-4301 (April 1, 2010)

Contact: Susan Gregurick, SC-23.2, (301) 903-7672
Topic Areas:

  • Research Area: Plant Systems and Feedstocks, Plant-Microbe Interactions
  • Research Area: Sustainable Biofuels and Bioproducts
  • Research Area: DOE Bioenergy Research Centers (BRC)
  • Research Area: Computational Biology, Bioinformatics, Modeling

Division: SC-23.2 Biological Systems Science Division, BER

 

BER supports basic research and scientific user facilities to advance DOE missions in energy and environment. More about BER

Recent Highlights

Aug 24, 2019
New Approach for Studying How Microbes Influence Their Environment
A diverse group of scientists suggests a common framework and targeting of known microbial processes [more...]

Aug 08, 2019
Nutrient-Hungry Peatland Microbes Reduce Carbon Loss Under Warmer Conditions
Enzyme production in peatlands reduces carbon lost to respiration under future high temperatures. [more...]

Aug 05, 2019
Amazon Forest Response to CO2 Fertilization Dependent on Plant Phosphorus Acquisition
AmazonFACE Model Intercomparison. The Science Plant growth is dependent on the availabi [more...]

Jul 29, 2019
A Slippery Slope: Soil Carbon Destabilization
Carbon gain or loss depends on the balance between competing biological, chemical, and physical reac [more...]

Jul 15, 2019
Field Evaluation of Gas Analyzers for Measuring Ecosystem Fluxes
How gas analyzer type and correction method impact measured fluxes. The Science A side- [more...]

List all highlights (possible long download time)