Physics Commons^™

Proof-Of-Concept For Converging Beam Small Animal Irradiator, Benjamin Insley

Dissertations & Theses (Open Access)

The Monte Carlo particle simulator TOPAS, the multiphysics solver COMSOL., and

several analytical radiation transport methods were employed to perform an in-depth proof-ofconcept

for a high dose rate, high precision converging beam small animal irradiation platform.

In the first aim of this work, a novel carbon nanotube-based compact X-ray tube optimized for

high output and high directionality was designed and characterized. In the second aim, an

optimization algorithm was developed to customize a collimator geometry for this unique Xray

source to simultaneously maximize the irradiator’s intensity and precision. Then, a full

converging beam irradiator apparatus was fit with a multitude …

Mechanistic Investigation Of C—C Bond Activation Of Phosphaalkynes With Pt(0) Complexes, Roberto M. Escobar, Abdurrahman C. Ateşin, Christian Müller, William D. Jones, Tülay Ateşin

Research Symposium

Carbon–carbon (C–C) bond activation has gained increased attention as a direct method for the synthesis of pharmaceuticals. Due to the thermodynamic stability and kinetic inaccessibility of the C–C bonds, however, activation of C–C bonds by homogeneous transition-metal catalysts under mild homogeneous conditions is still a challenge. Most of the systems in which the activation occurs either have aromatization or relief of ring strain as the primary driving force. The activation of unstrained C–C bonds of phosphaalkynes does not have this advantage. This study employs Density Functional Theory (DFT) calculations to elucidate Pt(0)-mediated C–CP bond activation mechanisms in phosphaalkynes. Investigating the …

Spectralomics – Towards A Holistic Adaptation Of Label Free Spectroscopy, Hugh Byrne

Articles

Vibrational spectroscopy, largely based on infrared absorption and Raman scattering techniques, is much vaunted as a label free approach, delivering a high content, holistic characterisation of a sample, with demonstrable applications in a broad range of fields, from process analytical technologies and preclinical drug screening, to disease diagnostics, therapeutics, prognostics and personalised medicine. However, in the analysis of such complex systems, a trend has emerged in which spectral analysis is reduced to the identification of individual peaks, based on reference tables of assignments derived from literature, which are then interpreted as biomarkers. More sophisticated analysis attempts to unmix the spectrum …

High-Performance Computing In Covariant Loop Quantum Gravity, Pietropaolo Frisoni

Electronic Thesis and Dissertation Repository

This Ph.D. thesis presents a compilation of the scientific papers I published over the last three years during my Ph.D. in loop quantum gravity (LQG). First, we comprehensively introduce spinfoam calculations with a practical pedagogical paper. We highlight LQG's unique features and mathematical formalism and emphasize the computational complexities associated with its calculations. The subsequent articles delve into specific aspects of employing high-performance computing (HPC) in LQG research. We discuss the results obtained by applying numerical methods to studying spinfoams' infrared divergences, or ``bubbles''. This research direction is crucial to define the continuum limit of LQG properly. We investigate the …

Bacterial Motion And Spread In Porous Environments, Yasser Almoteri

Dissertations

Micro-swimmers are ubiquitous in nature from soil and water to mammalian bodies and even many technological processes. Common known examples are microbes such as bacteria, micro-algae and micro-plankton, cells such as spermatozoa and organisms such as nematodes. These swimmers live and have evolved in multiplex environments and complex flows in the presence of other swimmers and types, inert particles and fibers, interfaces and non-trivial confinements and more. Understanding the locomotion and interactions of these individual micro-swimmers in such impure viscous fluids is crucial to understanding the emergent dynamics of such complex systems, and to further enabling us to control and …

Enhanced Quantum Chemistry With Machine Learning, Brock Dyer

Physics and Astronomy Summer Fellows

This file is a catalogue of the relevant quantum mechanical and computer programming topics that I learned during the summer which will be helping me to generate an artificial intelligence that will be able to perform computational chemical calculations at a much faster rate and comparable or better accuracy than current methods.

Monolithic Multiphysics Simulation Of Hypersonic Aerothermoelasticity Using A Hybridized Discontinuous Galerkin Method, William Paul England

Theses and Dissertations

This work presents implementation of a hybridized discontinuous Galerkin (DG) method for robust simulation of the hypersonic aerothermoelastic multiphysics system. Simulation of hypersonic vehicles requires accurate resolution of complex multiphysics interactions including the effects of high-speed turbulent flow, extreme heating, and vehicle deformation due to considerable pressure loads and thermal stresses. However, the state-of-the-art procedures for hypersonic aerothermoelasticity are comprised of low-fidelity approaches and partitioned coupling schemes. These approaches preclude robust design and analysis of hypersonic vehicles for a number of reasons. First, low-fidelity approaches limit their application to simple geometries and lack the ability to capture small scale flow …

Fabrication, Measurements, And Modeling Of Semiconductor Radiation Detectors For Imaging And Detector Response Functions, Corey David Ahl

Doctoral Dissertations

In the first part of this dissertation, we cover the development of a diamond semiconductor alpha-tagging sensor for associated particle imaging to solve challenges with currently employed scintillators. The alpha-tagging sensor is a double-sided strip detector made from polycrystalline CVD diamond. The performance goals of the alpha-tagging sensor are 700-picosecond timing resolution and 0.5 mm spatial resolution. A literature review summarizes the methodology, goals, and challenges in associated particle imaging. The history and current state of alpha-tagging sensors, followed by the properties of diamond semiconductors are discussed to close the literature review. The materials and methods used to calibrate the …

Machine Learning-Based Data And Model Driven Bayesian Uncertanity Quantification Of Inverse Problems For Suspended Non-Structural System, Zhiyuan Qin

All Dissertations

Inverse problems involve extracting the internal structure of a physical system from noisy measurement data. In many fields, the Bayesian inference is used to address the ill-conditioned nature of the inverse problem by incorporating prior information through an initial distribution. In the nonparametric Bayesian framework, surrogate models such as Gaussian Processes or Deep Neural Networks are used as flexible and effective probabilistic modeling tools to overcome the high-dimensional curse and reduce computational costs. In practical systems and computer models, uncertainties can be addressed through parameter calibration, sensitivity analysis, and uncertainty quantification, leading to improved reliability and robustness of decision and …

The Magnetic Field Of Protostar-Disk-Outflow Systems, Mahmoud Sharkawi

Electronic Thesis and Dissertation Repository

Recent observations of protostellar cores reveal complex magnetic field configurations that are distorted in the innermost disk region. Unlike the prestellar phase, where the magnetic field geometry is simpler with an hourglass configuration, magnetic fields in the protostellar phase are sculpted by the formation of outflows and rapid rotation. This gives rise to a significant azimuthal (or toroidal) component that has not yet been analytically modelled in the literature. Moreover, the onset of outflows, which act as angular momentum transport mechanisms, have received considerable attention in the past few decades. Two mechanisms: 1) the driving by the gradient of a …

Practical Implementation Of The Immersed Interface Method With Triangular Meshes For 3d Rigid Solids In A Fluid Flow, Norah Hakami

Mathematics Theses and Dissertations

When employing the immersed interface method (IIM) to simulate a fluid flow around a moving rigid object, the immersed object can be replaced by a virtual fluid enclosed by singular forces on the interface between the real and virtual fluids. These forces represent the impact of the rigid motion on the fluid flow and cause jump discontinuities across the interface in the whole flow field. Then, the IIM resolves the fluid flow on a fixed computational domain by directly incorporating the jump conditions across the interface into numerical schemes. Previous development of the method is limited to simple smooth boundaries. …

Phys 275: Intro To Scientific Computing, David Goldberg

Open Educational Resources

No abstract provided.

Denoising And Deconvolving Sperm Whale Data In The Northern Gulf Of Mexico Using Fourier And Wavelet Techniques, Kendal Mccain Leftwich

University of New Orleans Theses and Dissertations

The use of underwater acoustics can be an important component in obtaining information from the oceans of the world. It is desirable (but difficult) to compile an acoustic catalog of sounds emitted by various underwater objects to complement optical catalogs. For example, the current visual catalog for whale tail flukes of large marine mammals (whales) can identify even individual whales from their individual fluke characteristics. However, since sperm whales, Physeter microcephalus, do not fluke up when they dive, they cannot be identified in this manner. A corresponding acoustic catalog for sperm whale clicks could be compiled to identify individual …

Probability Distributions Of The Scalar Potential, Candace Mathews

Legacy Theses & Dissertations (2009 - 2024)

In the study of cosmological inflation, string theory and supersymmetry have motivated a wide range of possible inflationary models. These models can be parameterized by a scalar potential V, which is a function of N scalar fields, and determines cosmological parameters such as the vacuum stability and energy density. In principle, we can determine V through high energy physics, such as string theory. In practice, though we may not know the details of V we might have clues about a distribution of plausible V’s, which we can build statistics on to further analyze. The purpose of this thesis defense is …

Turning Density Functional Theory Calculations Into Molecular Mechanics Simulations : Establishing The Fluctuating Density Model For Rna Nucleobases, Christopher A. Myers

Legacy Theses & Dissertations (2009 - 2024)

Molecular mechanics (MD) simulations and density functional theory (DFT) have been the backbone of computational chemistry for decades. Due to its accuracy and computational feasibility, DFT has become the go-to method for theoretically predicting interaction energies, polarizability, and other electronic properties of small molecules at the quantum mechanical level. Although less fundamental than DFT, molecular mechanics (MM) algorithms have been just as influential in the fields of biology and chemistry, owing their success to the ability to compute measurable, macroscopic quantities for systems with tens of thousands to hundreds of thousands of atoms at a time. Nevertheless, MD simulations would …

The Interaction Of Different Primary Producers And Physical And Chemical Dynamics Of An Urban Shallow Lake, Majid Sahin

Dissertations, Theses, and Capstone Projects

An artificial urban shallow lake, Prospect Park Lake (PPL), is situated on a terminal moraine in Brooklyn New York, and supplied with municipal water treated with ortho-phosphates. The constant input of the phosphate nutrient is the primary source of eutrophication in the lake. The numerous pools along the water course houses various aquatic phototrophs, which influence the water quality and the state of the system, driving conditions into favoring the survival of their species. In the first half of the dissertation, the focus of the project is on analyzing how the different primary producers in different regions of PPL affect …

Direct Calculation Of Configurational Entropy: Pair Correlation Functions And Disorder, Clifton C. Sluss

Doctoral Dissertations

Techniques such as classical molecular dynamics [MD] simulation provide ready access to the thermodynamic data of model material systems. However, the calculation of the Helmholtz and Gibbs free energies remains a difficult task due to the tedious nature of extracting accurate values of the excess entropy from MD simulation data. Thermodynamic integration, a common technique for the calculation of entropy requires numerous simulations across a range of temperatures. Alternative approaches to the direct calculation of entropy based on functionals of pair correlation functions [PCF] have been developed over the years. This work builds upon the functional approach tradition by extending …

Computational Models To Detect Radiation In Urban Environments: An Application Of Signal Processing Techniques And Neural Networks To Radiation Data Analysis, Jose Nicolas Gachancipa

Beyond: Undergraduate Research Journal

Radioactive sources, such as uranium-235, are nuclides that emit ionizing radiation, and which can be used to build nuclear weapons. In public areas, the presence of a radioactive nuclide can present a risk to the population, and therefore, it is imperative that threats are identified by radiological search and response teams in a timely and effective manner. In urban environments, such as densely populated cities, radioactive sources may be more difficult to detect, since background radiation produced by surrounding objects and structures (e.g., buildings, cars) can hinder the effective detection of unnatural radioactive material. This article presents a computational model …

Fiesta And Shock-Driven Flows, Brian E. Romero

Mechanical Engineering ETDs

In this study, the interaction of a shock with various gas and particle interfaces is analyzed through simulations using a new, GPU capable, multi-species flow solver, FIESTA (Fast, Interface Evolution, Shocks, and Transport in the Atmosphere), de- veloped for this research. The cases studied include the interaction between a shock and i) a two-dimensional (2D), circular cloud of a dense gas; ii) a 2D curtain of a dense gas; iii) a three-dimensional (3D) cylinder of a dense gas, and iv) a 3D curtain of solid particles.

In simulations of a 2D gas curtain and a 3D gas column, the curtain …

Neutron Interferometry Using A Single Modulated Phase Grating, Ivan J. Hidrovo Giler

LSU Master's Theses

Neutron grating interferometry provides information on phase and small-angle scatter in addition to attenuation. Previously, phase grating moiré interferometers (PGMI) with two or three phase gratings have been developed. These phase-grating systems use the moiré far-field technique to avoid the need for high-aspect absorption gratings used in Talbot-Lau interferometers (TLI) which reduce the neutron flux reaching the detector. We demonstrate through simulations a novel phase grating interferometer system for cold neutrons that requires a single modulated phase grating (MPG) for phase-contrast imaging, as opposed to the two or three phase gratings in previously employed PGMI systems. We compare the MPG …

Implementation Of A Least Squares Method To A Navier-Stokes Solver, Jada P. Lytch, Taylor Boatwright, Ja'nya Breeden

Rose-Hulman Undergraduate Mathematics Journal

The Navier-Stokes equations are used to model fluid flow. Examples include fluid structure interactions in the heart, climate and weather modeling, and flow simulations in computer gaming and entertainment. The equations date back to the 1800s, but research and development of numerical approximation algorithms continues to be an active area. To numerically solve the Navier-Stokes equations we implement a least squares finite element algorithm based on work by Roland Glowinski and colleagues. We use the deal.II academic library , the C++ language, and the Linux operating system to implement the solver. We investigate convergence rates and apply the least squares …

A Molecular Dynamics Study Of Polymer Chains In Shear Flows And Nanocomposites, Venkat Bala

Electronic Thesis and Dissertation Repository

In this work we study single chain polymers in shear flows and nanocomposite polymer melts extensively through the use of large scale molecular dynamics simulations through LAMMPS. In the single polymer chain shear flow study, we use the Lattice Boltzmann method to simulate fluid dynamics and also include thermal noise as per the \emph{fluctuation-dissipation} theorem in the system. When simulating the nanocomposite polymer melts, we simply use a Langevin thermostat to mimic a heat bath. In the single polymer in shear flow study we investigated the margination of a single chain towards solid surfaces and how strongly the shear flow …

Tokamak 3d Heat Load Investigations Using An Integrated Simulation Framework, Thomas Looby

Doctoral Dissertations

Reactor class nuclear fusion tokamaks will be inherently complex. Thousands of interconnected systems that span orders of magnitude in physical scale must operate cohesively for the machine to function. Because these reactor class tokamaks are all in an early design stage, it is difficult to quantify exactly how each subsystem will act within the context of the greater systems. Therefore, to predict the engineering parameters necessary to design the machine, simulation frameworks that can model individual systems as well as the interfaced systems are necessary. This dissertation outlines a novel framework developed to couple otherwise disparate computational domains together into …

Meta-Heuristic Optimization Techniques For The Production Of Medical Isotopes Through Special Target Design, Cameron Ian Salyer

Masters Theses

Medical isotopes are used for a variety of different diagnostic and therapeutic purposes Ruth (2008). Due to recent newly discovered applications, their production has become rapidly more scarce than ever before Charlton (2019). Therefore, more efficient and less time consuming methods are of interest for not only the industry’s demand, but for the individuals who require radio-isotope procedures. Currently, the primary source of most medical isotopes used today are provided by reactor and cyclotron irradiation techniques, followed by supplemental radio-chemical separations Ruth (2008). Up until this point, target designs have been optimized by experience, back of the envelope calculations, and …

Moving Polygon Methods For Incompressible Fluid Dynamics, Chris Chartrand

Doctoral Dissertations

Hybrid particle-mesh numerical approaches are proposed to solve incompressible fluid flows. The methods discussed in this work consist of a collection of particles each wrapped in their own polygon mesh cell, which then move through the domain as the flow evolves. Variables such as pressure, velocity, mass, and momentum are located either on the mesh or on the particles themselves, depending on the specific algorithm described, and each will be shown to have its own advantages and disadvantages. This work explores what is required to obtain local conservation of mass, momentum, and convergence for the velocity and pressure in a …

Seizure Prediction In Epilepsy Patients, Gary Dean Cravens

NSU REACH and IPE Day

Purpose/Objective: Characterize rigorously the preictal period in epilepsy patients to improve the development of seizure prediction techniques. Background/Rationale: 30% of epilepsy patients are not well-controlled on medications and would benefit immensely from reliable seizure prediction. Methods/Methodology: Computational model consisting of in-silico Hodgkin-Huxley neurons arranged in a small-world topology using the Watts-Strogatz algorithm is used to generate synthetic electrocorticographic (ECoG) signals. ECoG data from 18 epilepsy patients is used to validate the model. Unsupervised machine learning is used with both patient and synthetic data to identify potential electrophysiologic biomarkers of the preictal period. Results/Findings: The model has shown states corresponding to …

Atomistic Simulation Of Na+ And Cl- Ions Binding Mechanisms To Tobermorite 14Å As A Model For Alkali Activated Cements, Ahmed Abdelkawy

Theses and Dissertations

The production of ordinary Portland cement (OPC) is responsible for ~8% of all man-made CO2 emissions. Unfortunately, due to the continuous increase in the number of construction projects, and since virtually all projects depend on hardened cement from the hydration of OPC as the main binding material, the production of OPC is not expected to decrease. Alkali-activated cement produced from the alkaline activation of byproducts of industries, such as iron and coal industries, or processed clays represents a potential substitute for OPC. However, the interaction of the reaction products of AAC with corrosive ions from the environment, such as Cl-, …

High Performance Data Acquisition And Analysis Routines For The Nab Experiment, David Mathews

Theses and Dissertations--Physics and Astronomy

Probes of the Standard Model of particle physics are pushing further and further into the so-called “precision frontier”. In order to reach the precision goals of these experiments, a combination of elegant experimental design and robust data acquisition and analysis is required. Two experiments that embody this philosophy are the Nab and Calcium-45 experiments. These experiments are probing the understanding of the weak interaction by examining the beta decay of the free neutron and Calcium-45 respectively. They both aim to measure correlation parameters in the neutron beta decay alphabet, a and b. The parameter a, the electron-neutrino correlation coefficient, is …

Coupled Dynamics Of Spin Qubits In Optical Dipole Microtraps: Application To The Error Analysis Of A Rydberg-Blockade Gate, L. V. Gerasimov, R. R. Yusupov, A. D. Moiseevsky, I. Vybornyi, K. S. Tikhonov, S. P. Kulik, S. S. Straupe, Charles I. Sukenik, D. V. Kupriyanov

Physics Faculty Publications

Single atoms in dipole microtraps or optical tweezers have recently become a promising platform for quantum computing and simulation. Here we report a detailed theoretical analysis of the physics underlying an implementation of a Rydberg two-qubit gate in such a system—a cornerstone protocol in quantum computing with single atoms. We focus on a blockade-type entangling gate and consider various decoherence processes limiting its performance in a real system. We provide numerical estimates for the limits on fidelity of the maximally entangled states and predict the full process matrix corresponding to the noisy two-qubit gate. We consider different excitation geometries and …

Accelerating Dynamical Density Response Code On Summit And Its Application For Computing The Density Response Function Of Vanadium Sesquioxide, Wileam Y. Phan

Masters Theses

This thesis details the process of porting the Eguiluz group dynamical density response computational platform to the hybrid CPU+GPU environment at the Summit supercomputer at Oak Ridge National Laboratory (ORNL) Leadership Computing Center. The baseline CPU-only version is a Gordon Bell-winning platform within the formally-exact time-dependent density functional theory (TD-DFT) framework using the linearly augmented plane wave (LAPW) basis set. The code is accelerated using a combination of the OpenACC programming model and GPU libraries -- namely, the Matrix Algebra for GPU and Multicore Architectures (MAGMA) library -- as well as exploiting the sparsity pattern of the matrices involved in …