Fischer-Tropsh Synthesis is a chemical process that converts CO and H₂ (syngas) into long stable hydrocarbon chains to use as fuel. This process suffers from large product distribution that requires expensive post processing. In this study, the reaction mechanism of hydrocarbon chain growth on Co is investigated on different surface...
This dissertation reports on the computational physics research in the area of
inhomogeneous fluids. I first discuss the theory background for this work beginning
with water, which is important for the two published articles that are presented in
this work (Chapters 5 and 6). Next, I give a brief overview...
This thesis reports on computational research in two different areas. I first discuss the Min-protein system found within Escherichia coli. Following this I discuss an extended investigation into improving free energy functionals that are used within Classical Density Functional Theory in order to model water. Chapter 2 examines the dynamics...
This thesis presents the results of quantum-mechanical first principles calculations
of optical, electronic and mechanical properties of organic molecules and solids, which have
diverse potential applications such as photovoltaics, flexible electronics, and mechanical
catalysts with applications in force sensors and self-healing materials.
The electronic and optoelectronic properties of organic thin...
Mixed anion compounds that form ZrCuSiAs-type crystal structures exhibit remarkable properties such as superconductivity at low temperatures,
hole conduction with optical transparency in the visible region, and exciton absorption at room temperature. In this thesis, properties of a selected group of materials out of the very large set of mixed...
Immersion energies of atoms in a jellium environment were calculated using density functional theory and the Kohn-Sham (KS) equations. It was found that the KS scheme does not destroy an existing axial symmetry of the electron structure of the impurity atom. The definition of phase shifts was extended to those...
Immersion energies for an impurity in a homogeneous electron gas with a uniform positive background charge density have been calculated numerically using density functional theory. The numerical aspects of this problem are very demanding and have not been properly discussed in previous work. The numerical problems are related to approximations...
Total electronic energies are calculated numerically for
free and singly-ionized He, Li, C, and Ne atoms using density
functional theory. Immersion energies are calculated for a single
C impurity atom embedded or absorbed into a charge-neutral system
composed of a free-electron gas with uniform positive background,
also called 'jellium'. Nonspherical...