Physics Commons^™

Development Of An Integrated Workflow For Nucleosome Modeling And Simulations, Ran Sun

Doctoral Dissertations

Nucleosomes are the building blocks of eukaryotic genomes and thus fundamental to to all genetic processes. Any protein or drug that binds DNA must either cooperate or compete with nucleosomes. Given that a nucleosome contains 147 base pairs of DNA, there are approximately 4^147 or 10^88 possible sequences for a single nucleosome. Exhaustive studies are not possible. However, genome wide association studies can identify individual nucleosomes of interest to a specific mechanism, and today's supercomputers enable comparative simulation studies of 10s to 100s of nucleosomes. The goal of this thesis is to develop and present and end-to-end workflow that serves …

Multi-Scale Computational Modeling Of Metal/Ceramic Interfaces, Abu Shama Mohammad Miraz

Master's Theses

Multi-scale atomistic calculations were carried out to understand the interfacial features that dictate the mechanical integrity of the metal/ceramic nanolaminates. As such, first principles density functional theory (DFT) calculations were performed to understand the electronic and atomistic factors governing adhesion and resistance to shear for simple metal/ceramic interfaces, whereas molecular dynamics (MD) simulations were performed to observe the impact of interfacial structures, such as misfit dislocation network geometries and orientation relationships, on interfacial mechanical properties.

For the DFT investigation, we choose metals with different crystal structures, namely - Cu (fcc), Cr (bcc) and Ti (hcp) along with a variety of …

Multi-Scale Computational Modeling Of Metal/Ceramic Interfaces, Abu Shama Mohammad Miraz

Doctoral Dissertations

Multi-scale atomistic calculations were carried out to understand the interfacial features that dictate the mechanical integrity of the metal/ceramic nanolaminates. As such, first principles density functional theory (DFT) calculations were performed to understand the electronic and atomistic factors governing adhesion and resistance to shear for simple metal/ceramic interfaces, whereas molecular dynamics (MD) simulations were performed to observe the impact of interfacial structures, such as misfit dislocation network geometries and orientation relationships, on interfacial mechanical properties.

For the DFT investigation, we choose metals with different crystal structures, namely - Cu (fcc), Cr (bcc) and Ti (hcp) along with a variety of …

A Multicarrier Technique For Monte Carlo Simulation Of Electrothermal Transport In Nanoelectronics, Tyler J. Spence

Doctoral Dissertations

The field of microelectronics plays an important role in many areas of engineering and science, being ubiquitous in aerospace, industrial manufacturing, biotechnology, and many other fields. Today, many micro- and nanoscale electronic devices are integrated into one package. e capacity to simulate new devices accurately is critical to the engineering design process, as device engineers use simulations to predict performance characteristics and identify potential issues before fabrication. A problem of particular interest is the simulation of devices which exhibit exotic behaviors due to non-equilibrium thermodynamics and thermal effects such as self-heating. Frequently, it is desirable to predict the level of …

Increasing The Functionality Of Additive Manufacturing Through Atmospheric Microplasma And Nanotechnology, Alexander Jon Ulrich

Doctoral Dissertations

Additive Manufacturing (AM) has been changing the manufacturing landscape for the last 20 years. As the interest and demand for both polymer and metal-based 3D printing has grown, the materials and machines used have increased in capabilities. Despite the growth and advancement, there are still a large number of improvements that can be made to add functionality to 3D printers. Metal AM, a subcategory of 3D printing, has garnered much attention among industrial applications with large companies such as General Electric trying to implement the technology to increase innovative designs for motors. Some of the limitations on AM have to …

Effective Magnetic And Electric Response Of Composite Materials, Mona Hassan Alsaleh

Doctoral Dissertations

Metamaterials (MMs) are nanocomposite materials consisting of metal-dielectric resonators much smaller in size than the wavelength of the incident light. Common examples of metamaterials are based on split ring resonators (SRRs), parallel wires or strips and fishnet structures. These types of materials are designed and fabricated in order to provide unique optical responses to the incident electromagnetic radiation that are not available in naturally existing materials. The MMs can exhibit unusual properties such as strong magnetism at terahertz (THz) and optical frequencies. Additionally, negative index materials (NIMs) can provide negative index of refraction which can be used in many applications …

Electromagnetic Wave-Matter Interactions In Complex Opto-Electronic Materials And Devices, Raj Kumar Vinnakota

Doctoral Dissertations

This dissertation explores the fundamentals of light-matter interaction towards applications in the field of Opto-electronic and plasmonic devices. In its core, this dissertation attempts and succeeds in the the modeling of light-matter interactions, which is of high importance for better understanding the rich physics underlying the dynamics of electromagnetic field interactions with charged particles. Here, we have developed a self-consistent multi-physics model of electromagnetism, semiconductor physics and thermal effects which can be readily applied to the field of plasmotronics and Selective Laser Melting (SLM). Plasmotronics; a sub-field of photonics has experienced a renaissance in recent years by providing a large …

Experimental Investigation And Numerical Simulation Of A Copper Micro-Channel Heat Exchanger With Hfe-7200 Working Fluid, Eric Borquist

Doctoral Dissertations

Ever increasing cost and consumption of global energy resources has inspired the development of energy harvesting techniques which increase system efficiency, sustainability, and environmental impact by using waste energy otherwise lost to the surroundings. As part of a larger effort to produce a multi-energy source prototype, this study focused on the fabrication and testing of a waste heat recovery micro-channel heat exchanger. Reducing cost and facility requirements were a priority for potential industry and commercial adoption of such energy harvesting devices. During development of the micro-channel heat exchanger, a new fabrication process using mature technologies was created that reduced cost, …

Tunable Controlled Release Of Molecular Species From Halloysite Nanotubes, Divya Narayan Elumalai

Doctoral Dissertations

Encouraged by potential applications in rust coatings, self-healing composites, selective delivery of drugs, and catalysis, the transport of molecular species through Halloysite nanotubes (HNTs), specifically the storage and controlled release of these molecules, has attracted strong interest in recent years. HNTs are a naturally occurring biocompatible nanomaterial that are abundantly and readily available. They are alumosilicate based tubular clay nanotubes with an inner lumen of 15 nm and a length of 600-900 nm. The size of the inner lumen of HNTs may be adjusted by etching. The lumen can be loaded with functional agents like antioxidants, anticorrosion agents, flame-retardant agents, …

Quantum Levitation Using Metamaterials, Venkatesh K. Pappakrishnan

Doctoral Dissertations

The emergence of an attractive vacuum force (Casimir force) between two purely dielectric materials can lead to an increase in the friction and the stiction effects in nanoscale devices, resulting in degradation or decreased performance. Thus, it is of high practical importance that the conditions for the reversal of the Casimir force from attractive to repulsive are identified. Although the repulsive Casimir force has been considered for high dielectric materials as an intermediate (between the plates) medium, so far no realistic system has been proposed that can demonstrate quantum levitation with air/vacuum as a host medium. Since air is the …

On Electromagnetic And Quantum Invisibility, Pattabhiraju Chowdary Mundru

Doctoral Dissertations

The principle objective of this dissertation is to investigate the fundamental properties of electromagnetic wave interactions with artificially fabricated materials i.e., metamaterials for application in advanced stealth technology called electromagnetic cloaking. The main goal is to theoretically design a metamaterial shell around an object that completely eliminates the dipolar and higher order multipolar scattering, thus making the object invisible.

In this context, we developed a quasi-effective medium theory that determines the optical properties of multi-layered-composites beyond the quasi-static limit. The proposed theory exactly reproduces the far-field scattering/extinction cross sections through an iterative process in which mode-dependent quasi-effective impedances of the …

A Finite Difference Method For Studying Thermal Deformation In Three-Dimensional Thin Films Exposed To Ultrashort Pulsed Lasers, Suyang Zhang

Doctoral Dissertations

Thermal analysis related to ultrashort-pulsed lasers has been intensely studied in science and engineering communities in recent years, because the pulse duration of ultrashort-pulsed lasers is only the order of sub-picoseconds to femtoseconds, and the lasers have exclusive capabilities in limiting the undesirable spread of the thermal process zone in the heated sample. Studying the thermal deformation induced by ultrashort-pulsed lasers is essential for preventing thermal damage. For the ultrashort-pulsed laser, the thermal damage is different from that caused by the long pulsed lasers and cracks occur after heating.

This dissertation presents a new finite difference method for studying thermal …

Fluid Flow In Micro-Channels: A Stochastic Approach, Hilda Marino Black

Doctoral Dissertations

In this study free molecular flow in a micro-channel was modeled using a stochastic approach, namely the Kolmogorov forward equation in three dimensions. Model equations were discretized using Central Difference and Backward Difference methods and solved using the Jacobi method. Parameters were used that reflect the characteristic geometry of experimental work performed at the Louisiana Tech University Institute for Micromanufacturing.

The solution to the model equations provided the probability density function of the distance traveled by a particle in the micro-channel. From this distribution we obtained the distribution of the residence time of a particle in the micro-channel. Knowledge of …

The Microchannel Flow Of A Micropolar Fluid, Guohua Liu

Doctoral Dissertations

Micro-channel flows have been computed to investigate the influence of Navier-Stokes formulation for the slip-flow boundary condition, and a micro-polar fluid model, respectively.

The results of the slip boundary condition show that the current methodology is valid for slip-flow regime (i.e., for values of Knudsen number less than approximately 0.1). Drag reduction phenomena apparent in some micro-channels can be explained by slip-flow theory. These results are in agreement with some computations and experiments.

An ad hoc micro-polar fluid model is developed to investigate the influence of micro effects, such as micro-gyration, in micro-scale flows. The foundation of the ad hoc …