Seminars & Events

Argonne Leadership Computing Facility
"Applying Computational Materials Science to Problems in Biofuels Production"

DATE: October 14, 2011
TIME: 10:30 AM - 11:30 AM
SPEAKER: Ahmed E. Ismail, Junior Professor, Multiscale Modeling of Molecular Transformations
LOCATION: Building 240 Conference Room 4301, Argonne National Laboratory
HOST: Jeff Hammond

Description:
Abstract:

The production of biofuels from plant feedstocks that are not necessary for food production offers an attractive renewable solution both for the production of fuels as well as other ``specialty compounds" that can improve the commercial viability of the overall process. However, the ability to use biomass for fuel production depends critically on our ability to extract the lignocellulosic components of the biomass in a cost- and energy-efficient manner. One such family of approaches involves the use of densely charged solutions as reaction media for the dissolution and transformation operations. However, the exact nature of the chemical structure of these media, and how they interact both with lignocellulosic biomass, as well as the derivatives of these materials that can be directly converted into fuels, is not well understood. Because of the inherently multiscale nature of these problems, there are myriad opportunities for computational materials science and engineering to offer insights into this problem. In addition to progress in understanding the fuel production process, we are also actively exploring connections between different computational paradigms (for instance, linking molecular dynamics simulations with quantum-based methods such as the COSMO-RS approach). In this talk, we will discuss some of the preliminary findings of our research group with respect to the interaction between solvent media and intermediary compounds, their interaction with the ``bound water'' trapped in the cellulosic matrix, and inroads in connecting the different simulation techniques.

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