Molecular Simulation of Physisorption During Catalytic Supercritical Water Gasification of Biomass

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.