Molecular Simulation of Physisorption During Catalytic Supercritical Water Gasification of Biomass

Wednesday, October 19, 2011: 2:10 PM
202 A (Minneapolis Convention Center)
Kenneth M. Benjamin, Cbe, South Dakota School of Mines and Technology, Rapid City, SD and Vinod S. Amar, Chemical and Biological Engineering, South Dakota School of Mines and Technology, Rapid City, SD

We have investigated the physisorption of methanol and glycine, model plant and protein biomass compounds, in supercritical water in the presence of a model nickel hydroxide catalyst surface.  Grand canonical Monte Carlo simulations were conducted to determine adsorption thermodynamics for both adsorbates and solvent water, as well as dominant adsorbate interactions and configurations near the catalyst surface.  In addition, we have also conducted canonical Monte Carlo simulations to determine the fluid phase equation of state and structure.  These results are useful for developing economically viable heterogeneous catalytic hydrothermal processing of biomass for bioenergy and biofuels.

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See more of this Session: Biomass and Biorenewables Processing Under Pressure II
See more of this Group/Topical: Engineering Sciences and Fundamentals