Physics Commons^™

Calculating Elastic Properties Of Confined Simple Fluids, Christopher D. Dobrzanski

Dissertations

Confinement in nanoporous materials is known to affect many properties of the fluids confined within their pores. The elastic properties are no exception. This dissertation begins with an overview of the relevant literature on ways of obtaining elastic properties of confined fluids. It outlines some fundamental gaps in our understanding. The chapters following address some of these gaps in understanding elastic properties of the confined fluid, in particular, how the shape of the confining pore matters, how supercriticality effects the properties, how an equation of state designed for confined fluids can be used to calculate elastic properties, and if an …

Quantum Many - Body Interaction Effects In Two - Dimensional Materials, Sanghita Sengupta

Graduate College Dissertations and Theses

In this talk, I will discuss three problems related to the novel physics of two-dimensional quantum materials such as graphene, group-VI dichalcogenides family (TMDCs viz. MoS2 , WS2, MoSe2 , etc) and Silicene-Germanene class of materials.

The first problem poses a simple question - how do the quantum excitations in a graphene membrane affect adsorption? Using the tools of diagrammatic perturbation theory, I will derive the scattering rates of a neutral atom on a graphene membrane. I will show how this seemingly naive model can serve as a non-relativistic condensed matter analogue of the infamous infrared problem in Quantum Electrodynamics. …

Dft Study Of Adsorption Of Trimetallic Endohedral Fullerenes On Graphene, Nakul Nitin Karle

Open Access Theses & Dissertations

A density functional theory (DFT) study on the geometric and electronic structure of C60 and Sc3N@C80 along with their adsorption on pristine single layer graphene (SLG) is presented. C60 is found to adsorb in two nearly degenerate configurations: (i) with a pentagon facing the SLG, which is the most stable one, and (ii) with a hexagon facing the SLG in a face-to-face perfect alignment, rarely common in Ï?â??Ï? interactions, 0.06 eV higher in energy. The calculated binding energy of 0.76 eV, which includes dispersion effects, is in good agreement with previous theoretical and experimental reports. On the contrary, Sc3N@C80 adsorption …