Engineering Commons^™

Advances In Modeling Gas Adsorption In Porous Materials For The Characterization Applications, Max A. Maximov

Dissertations

The dissertation studies methods for mesoporous materials characterization using adsorption at various levels of scale and complexity. It starts with the topic introduction, necessary notations and definitions, recognized standards, and a literature review.

Synthesis of novel materials requires tailoring of the characterization methods and their thorough testing. The second chapter presents a nitrogen adsorption characterization study for silica colloidal crystals (synthetic opals). These materials have cage-like pores in the range of tens of nanometers. The adsorption model can be described within a macroscopic approach, based on the Derjaguin-Broekhoff-de Boer (DBdB) theory of capillary condensation. A kernel of theoretical isotherms is …

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 …

First-Principles Study Of The Electric Field Effect On The Water-Adsorbed Rutile Titanium Dioxide Surface, Abraham L. Hmiel

Legacy Theses & Dissertations (2009 - 2024)

TiO₂ is a semiconducting material that has been used extensively in many industrial applications, and recently has become a candidate for photocatalytic water splitting, fuel cell anode support materials, sensors, and other novel nanodevices. The interface of TiO2 with water, historically well-studied but still poorly understood, presents a ubiquitous environmental challenge towards the ultimate practical usefulness of these technologies. Ground-state density functional theory (DFT) calculations studying the characteristics of molecular adsorption on model surfaces have been studied for decades, showing constant improvement in the description of the energetics and electronic structure at interfaces. These simulations are invaluable in the …

Probing Bonding And Dynamics At Heterogeneous Adsorbate/Graphene Interfaces, Eric Charles Mattson

Theses and Dissertations

Graphene-based materials are becoming an astoundingly promising choice for many relevant technological and environmental applications. Deriving graphene from the reduction of graphene oxide (GO) is becoming a popular and inexpensive route toward the synthesis of these materials. While the desired product from GO reduction is pristine graphene, defects and residual oxygen functional groups inherited from the parent GO render reduced graphene oxide (RGO) distinct from graphene. In this work, the structure and bonding for GO and RGO is investigated to the end of a working understanding of the composition and properties of these materials. In situ selected area electron diffraction …