Energy-Related Applications of Molecular Simulations

We employ molecular simulations to investigate two key issues pertinent to sustainable energy: reducing emissions of CO2 into the atmosphere and the use of renewable energy sources. Specifically, we use Monte Carlo simulations to study adsorption of various gases into Zeolitic Imidazolate Frameworks (ZIFs). For the latter project, we examine the dielectric constant of several organic solvent systems under different stimuli. GCMC simulations were used to study three groups of ZIFs, each of which has a common functional group, but differing topology. We examined adsorption of pure CO2 and pure CH4. Agreement with experiment was considerably good for the majority of systems. We examined the effect electrostatics had on adsorption for CO2. We also created visualizations of where the guest molecules preferred to reside in the ZIFs. We also simulated adsorption of H2S into two groups of ZIFs, one of which was used previously. The new set consists of ZIFs which vary in topology but possess the same functional group. For our second project, we examined the effect of applying an electric field at various field strengths, and adding various salt using molecular dynamics. Our force fields were found to produce good agreement for our solvents for density and dielectric constant. We found that for certain solvents, a large enough field causes the solvent to freeze, which is corroborated by dielectric data and simulation snapshot. We found that the dielectric constant decreases generally with the application of electric field and addition of salt. Crystallization was observed for solutions including NaBr, which matches experimental findings