Condensed Matter Physics Commons^™

Understanding Electrical Conduction In Lithium Ion Batteries Through Multi-Scale Modeling, Jie Pan

Theses and Dissertations--Chemical and Materials Engineering

Silicon (Si) has been considered as a promising negative electrode material for lithium ion batteries (LIBs) because of its high theoretical capacity, low discharge voltage, and low cost. However, the utilization of Si electrode has been hampered by problems such as slow ionic transport, large stress/strain generation, and unstable solid electrolyte interphase (SEI). These problems severely influence the performance and cycle life of Si electrodes. In general, ionic conduction determines the rate performance of the electrode, while electron leakage through the SEI causes electrolyte decomposition and, thus, causes capacity loss. The goal of this thesis research is to design Si …

Hydrogen Bond-Mediated Structural Order In Hydroxylated Bis-Mpa Dendritic Polymers: Experimental And Molecular Dynamics Simulation Study, Maliha N. Syed

Dissertations

Dendritic architectures are echoed throughout nature. While the significance of these pervasive patterns is not entirely clear, connections between their structures and physical properties are fascinating to contemplate. Particular interest has been paid to a family of synthetically manufactured and commercially available dendritic polymers based on 2,2-bis(hydroxymethyl) propionic acid (bis-MPA) as a monomer. Composed of two hydroxyls and a carboxyl group, bis-MPA based structures hydrogen bond (H-bond) profusely. Given the high concentration and unique spatial orientation of end-groups, as well as the multitude of carbonyl, ester, and ether interior H-bond acceptors, a set of distinct H-bond organizations may be observed …

Plotting The Van Der Waals Fluid In Pseudo-3d And The Maxwell Construction, Carl W. David

Chemistry Education Materials

The van der Waals (from his thesis of 1873) equation is a cubic in the molar volume. Plotting the equation in pseudo 3 dimensions is quite simple to do, but including tie lines is quite difficult. Employing the solutions to the cubic van der Waals equation, the tie lines are readily available and can be easily incorporated into the aforementioned 3D plots.

Titanium Trisulfide Monolayer: Theoretical Prediction Of A New Direct-Gap Semiconductor With High And Anisotropic Carrier Mobility, Jun Dai, Xiao Cheng Zeng

Xiao Cheng Zeng Publications

A new two-dimensional (2D) layered material, namely, titanium trisulfide (TiS₃) monolayer, is predicted to possess novel electronic properties. Ab initio calculations show that the perfect TiS₃ monolayer is a direct-gap semiconductor with a bandgap of 1.02 eV, close to that of bulk silicon, and with high carrier mobility. More remarkably, the in-plane electron mobility of the 2D TiS₃ is highly anisotropic, amounting to about 10,000 cm² V⁻¹ s⁻¹ in the b direction, which is higher than that of the MoS₂ monolayer, whereas the hole mobility is about two orders of magnitude lower. …

Density Functional Theory And The Calculation Of Tcmg2O4 Spinel Lattice Parameters, Jon Karlo Macias

Physics

The cohesive energy, lattice constant and bulk modulus of two simple HCP crystal structures of magnesium and technetium were calculated using the vienna ab initio simulation package (VASP) which is based on density functional theory (DFT). The same properties were determined for TcMg₂O₄ spinel. The theoretical results of the lattice constant of the pure crystals were compared to experimental results and found to be in excellent agreement with a difference of less than 2%. The results for the lattice constant of the TcMg₂O₄ spinel were found to be in excellent agreement as well with …

Magnetic Ordering And Structural Phase Transition In Strained Ultrathin Srruo3/Srtio3 Superlattice, Mingquiang Gu, Xiaoshan Wu, Guoping Zhang

Symposium 2012

No abstract provided.

First-Principles Studies On Physical And Chemical Properties Of Nanostructures, Menghao Wu

Department of Physics and Astronomy: Dissertations, Theses, and Student Research

The physical and chemical properties of decorated graphene and graphene ribbons, single-layer III-V systems, three-dimensional carbon and BN foam, and transition-metal-molecular sandwich nanowires have been investigated by first-principle calculations and their potential applications have been predicted. First, it is shown that zigzag graphene nanoribbons (ZGNRs) can be converted into half metal when their edges are decorated by some chemical functional groups, and the half-metalicity is induced by chemical potential difference between two edges when one edge is decorated by electron-donating group like –OH and the other edge is decorated by electron-accepting group like –F, -NH₂, -N(CH₃) …

Ionic Conductivity And Related Studies In Methyl Cellulose Based Polymer Electrolytes And Application In Supercapacitors., Noor Erwani Azura Shuhaimi

Student Works (2010-2019)

Solid polymer electrolytes based on methyl cellulose (MC) were investigated. Two MC based polymer electrolytes systems were prepared using solution cast technique. These are MC-ammonium nitrate (NH4NO3) system and MC-NH4NO3 system plasticized with poly (ethylene glycol), (PEG). NH4NO3 was chosen as the proton source to make MC, a biodegradable polymer conductive. The room temperature conductivity of pure MC is 3.08 × 10-11 S cm-1. The conductivity is increased up to 2.10 × 10-6 S cm-1 with addition of 25 wt.% NH4NO3. To enhance conductivity of MC-NH4NO3 system, PEG was added to 75MC25AN solution in different concentrations (from 5 to 25 …

Band Structures Of Layered Carbon/Boron Nitride Materials With Commensurate Lattices, Christopher C. Wells

Legacy Theses & Dissertations (2009 - 2024)

The electronic structures of systems consisting of hexagonal boron nitride layers and graphite sheets have been investigated in detail using density functional theory methods with two exchange correlation functions (local density approximation and generalized gradient approximation). The experimental data of graphene, graphite, monolayer hexagonal BN, and hexagonal BN were reproduced well with computational models. The commensurate models used in the investigation were generated by taking the averages of the lattice constants for graphite and h-BN.

Chemical And Electronic Structure Of Surfaces And Interfaces In Compound Semiconductors, Sujitra Pookpanratana

UNLV Theses, Dissertations, Professional Papers, and Capstones

The interface formation between two different materials is important in applications for optoelectronic devices. Often, the success or performance of these devices is dependent on the formation of these heterojunctions. In this work, the surface and interfaces in such materials for optoelectronic devices are investigated by a suite of X-ray analytical techniques including X-ray photoelectron (XPS), X-ray excited Auger electron (XAES), and X-ray emission (XES) spectroscopies to provide novel insight.

For the group III-nitrides (e.g., AlxGa1-xN) used in many light emitting devices, a significant challenge exists to form an Ohmic contact. The electron affinities and band gaps of GaN and …

Pressure Induced Phase Transformation Of Sno2: An Ab Initio Constant Pressure Study, Daniel Tesfai Yehdego

Open Access Theses & Dissertations

The behavior of SnO2 under rapid hydrostatic pressures is studied using constant-pressure ab initio simulations. The rutile-type SnO2 gradually transforms into the CaCl2-type structure at 15 GPa. At a pressure of about 20 GPa, a phase transformation into a cubic fluorite-type structure is observed. The orthorhombic Pnma cotunnite-structured phase is observed above 150 GPa. The mechanisms of these phase transformations at the atomistic level are discussed.

An Evaluation Of Supercritical Drying And Peg/Freeze Drying Of Waterlogged Archaeological Wood, Eric Schindelholz, Robert Blanchette, Desmond C. Cook, Michael Drews, Steve Hand, Benjamin Held, Joel Jurgens, Betty Seifert

Physics Faculty Publications

This study was undertaken to evaluate the physical effects of drying waterlogged archaeological wood using supercritical carbon dioxide as compared to air drying and the popular polyethylene glycol (PEG)/freeze drying method. Previous studies have shown supercritical drying to be a potentially advantageous alternative to current methods of drying waterlogged wood through reduced processing time, minimal shrinkage, and increased success for reversibility. Samples in the form of blocks and planks of a few centimeters in size were prepared from two archaeological waterlogged wood sources and grouped into three treatment sets: one for air drying, one for PEG/freeze drying, and the other …

Mössbauer Spectroscopic Studies Of Hemoglobin And Its Isolated Subunits, G. R. Hoy, D. C. Cook, R. L. Berger, F. K. Friedman

Physics Faculty Publications

Samples of 90% enriched ⁵⁷Fe hemoglobin and its isolated subunits have been prepared. Mössbauer spectroscopic measurements have been made on three such samples. Sample one contained contributions of oxyhemoglobin, deoxyhemoglobin, and carbonmonoxyhemoglobin. This sample was studied from a temperature of 90 K down to 230 mK. Measurements were also made at 4.2 K using a small applied magnetic field of 1.0 T. In general, the measured quadrupole splittings and isomer shifts for each component agreed with previous measurements on single component samples in the literature, and thus demonstrated that chemically enriched hemoglobin has not been altered. The second and …