Using Molecular Simulation to Understand Cellulose Dissolution Mechanisms

When: Thursday, February 21, 2013 at 12:00 pm
Where: DA 114
Speaker: Dr. Ahmed E. Ismail
Organization: Department of Mechanical Engineering, RWTH Aachen University
Sponsor: Biophysical Group Meeting

One of the biggest hurdles in harnessing biomass as a resource for environmentally friendlier and more cost-effective biofuel production is understanding the mechanism by which cellulose bundles can be broken down into smaller fragments and even to individual strands.

While biological agents can do much of the processing, mechanical and chemical pretreatments are also desired. Recently, ionic liquids have become popular targets as solvents for cellulose dissolution. While there have been a number of experimental and simulation studies into the effectiveness of different ionic liquids for breaking apart cellulose strands, very little systematic work has been done in understanding how the chemical structure of the ionic liquids influence the breakup process. Using atomistic molecular dynamics simulations, coupled to kinetic Monte Carlo methods and other techniques, allow us to probe these effects and determine common types of behavior among various classes of cations and anions. We will discuss the mechanistic behaviors our simuations have provided, as well as highlight some of the challenges that we have encountered while extending our results to a wider set of ionic liquids.

Host: Professor Lee Makowski