Influence of Surface Water Displacement on Solvation Thermodynamics

Many chemical reactions are carried out in an aqueous solution, as it is much more energy efficient. The aqueous media affects both the reaction thermodynamics and the surface chemistry. This is called Aqueous Phase Reforming (APR). APR transforms oxygenated hydrocarbons from biorefinery into hydrogen and/or light alkanes while remaining in the aqueous phase. APR is also commonly used in biorefinery, the process that transforms biomass products into energy or other valuable products in order to reduce fossil fuel dependency. My specific project analyzed the solvation thermodynamics of several adsorbed molecules, such as acetone, carbon monoxide, and hexanedione, with Molecular Dynamic (MD) simulations and Free Energy Perturbation (FEP) calculations. There were three goals of the project: (1) Visualize and identify the quantity of water molecules displaced by each adsorbate with MD simulations, (2) Calculate the free energy of each adsorbate using (FEP) calculations, and (3) estimate the impact water displacement has on solvation thermodynamics. Understanding the impact of both the APR process and surface water displacement will ultimately lead to a better understanding in the development of catalytic materials in biorefinery, a step closer to fossil fuel independence