Development Of Interatomic Potential Of High Entropy Diborides With Artificial Intelligence Approach To Simulate The Thermo-Mechanical Properties, 2023 Missouri State University
Development Of Interatomic Potential Of High Entropy Diborides With Artificial Intelligence Approach To Simulate The Thermo-Mechanical Properties, Nur Aziz Octoviawan
MSU Graduate Theses
The interatomic potentials designed for binary/high entropy diborides and ultra-high temperature composites (UHTC) have been developed through the implementation of deep neural network (DNN) algorithms. These algorithms employed two different approaches and corresponding codes; 1) strictly local & invariant scalar-based descriptors as implemented in the DEEPMD code and 2) equivariant tensor-based descriptors as included in the ALLEGRO code. The samples for training and validation sets of the forces, energy, and virial data were obtained from the ab-initio molecular dynamics (AIMD) simulations and Density Functional Theory (DFT) calculations, including the simulation data from the ultra-high temperature region (> 2000K). The study …
Machine Learning Strategies For Potential Development In High-Entropy Driven Nickel-Based Superalloys, 2023 Missouri State University
Machine Learning Strategies For Potential Development In High-Entropy Driven Nickel-Based Superalloys, Marium Mostafiz Mou
MSU Graduate Theses
In this study, I developed Deep Learning interatomic potentials to model a multi-phase and multi-component system of Ni-based Superalloys. The system has up to three major phase constituents, namely Gamma, Gamma Prime, and Transition-metal rich Carbide. I utilized invariant scalar-based and/or equivariant, tensor-based neural network (NN) approach as implemented in DEEPMD, NEQUIP/ALLEGRO codes, respectively, and Moment Tensor Potential (MTP). For the training and validation sets, I employed the ab-initio molecular dynamics (AIMD) trajectory results and ground state DFT calculations, including the energy, force, and virial database from highly diverse compositions, temperatures, and pressures following a “High Entropy Strategy.” The Deep …
Detection And Diagnosis Of Bacterial Pathogens In Blood And Urine Using Laser-Induced Breakdown Spectroscopy, 2023 University of Windsor
Detection And Diagnosis Of Bacterial Pathogens In Blood And Urine Using Laser-Induced Breakdown Spectroscopy, Emma J.M. Blanchette
Electronic Theses and Dissertations
The aim of this thesis is to expand on and improve the existing techniques used for detecting and identifying bacterial pathogens in clinical specimens with laser-induced breakdown spectroscopy (LIBS). Specifically, the existing experimental procedures, including bacterial sample preparation and data acquisition, as well as the data analysis with chemometric algorithms were investigated. Substantial reductions in LIBS background signal were achieved by implementing rigorous cleaning steps and the introduction of the use of ultrapure water. Following this, a database of LIBS spectra was acquired from specimens of E. coli, S. aureus, E. cloacae, M. smegmatis, and P. …
Mechanical Behavior Of Metallic Core-Shell Nanoparticles Under Compressive Loading, 2023 Northern Illinois University
Mechanical Behavior Of Metallic Core-Shell Nanoparticles Under Compressive Loading, Phillip Tomich
Graduate Research Theses & Dissertations
Core/shell metallic nanoparticles have been shown to be a promising material type for additive manufacturing in the aerospace and automotive fields. Within additive manufacturing they will be used to accurately make an array of nanoparticles within the grains of metal matrix composites. This in turn will help to strengthen the material while remaining ductility and light weight. In this study, copper/aluminum core/shell nanoparticles are compressed under [100], [110], [111], and [112] directions to showcase their anisotropic material properties. Models of their individual counterparts were also investigated. There are no previous works showing the deformation mechanisms of copper/aluminum core/shell nanoparticles. Molecular …
Computational Modeling, Simulation, And Potential Applications Of Optical Stochastic Cooling, 2023 Northern Illinois University
Computational Modeling, Simulation, And Potential Applications Of Optical Stochastic Cooling, Austin J. Dick
Graduate Research Theses & Dissertations
With the rising demand for intense particles beams, much research is being conducted in the area of particle beam cooling. One of these methods, called Stochastic Cooling (SC) (developed at CERN in the 1970's), delivered a feedback method to improve the quality and lifetime of circulating proton beams by reducing their 6D phase-space and has been widely implemented in a number of hadron machines. However, traditional stochastic cooling schemes are limited by the bandwidth of microwave frequency systems. Optical Stochastic Cooling (OSC) is a promising extension of the stochastic cooling beam cooling technique. OSC instead uses optical wavelengths which allows …
Optical Tweezers: Exerting Force With Light, 2023 Scripps College
Optical Tweezers: Exerting Force With Light, Gabriella Seifert
Scripps Senior Theses
Photons carry momentum. When a tightly-focused beam of photons hit a particle, they transfer some of their momentum to the particle, exerting a force. Optical tweezers take advantage of this phenomenon to trap (or “tweeze”) a spherical bead just after the focus of a diverging laser beam, creating a potential well that pulls in beads. In this thesis, I predict the force exerted on trapped beads and measure the actual force using an optical tweezers setup that I built. To predict the force, I follow the path of all possible rays from a diverging beam incident on a spherical bead …
Perspectives On Determinism In Quantum Mechanics: Born, Bohm, And The “Quantal Newtonian” Laws, 2022 CUNY Brooklyn College
Perspectives On Determinism In Quantum Mechanics: Born, Bohm, And The “Quantal Newtonian” Laws, Viraht Sahni
Publications and Research
Quantum mechanics has a deterministic Schrödinger equation for the wave function. The Göttingen–Copenhagen statistical interpretation is based on the Born Rule that interprets the wave function as a “probability amplitude.” A precept of this interpretation is the lack of determinism in quantum mechanics. The Bohm interpretation is that the wave function is a source of a field experienced by the electrons, thereby attributing determinism to quantum theory. In this paper, we present a new perspective on such determinism. The ideas are based on the equations of motion or “Quantal Newtonian” Laws obeyed by each electron. These Laws, derived from …
Atom-Specific Probing Of Electron Dynamics In An Atomic Adsorbate By Time-Resolved X-Ray Spectroscopy, 2022 Stockholm University
Atom-Specific Probing Of Electron Dynamics In An Atomic Adsorbate By Time-Resolved X-Ray Spectroscopy, Simon Schreck, Elias Diesen, Martina Dell'angela, Chang Liu, Matthew Weston, Flavio Capotondi, Hirohito Ogasawara, Jerry Larue, Roberto Costantini, Martin Beye, Piter S. Miedema, Joakim Halldin Stenlid, Jörgen Gladh, Boyang Liu, Hsin-Yi Wang, Fivos Perakis, Filippo Cavalca, Sergey Koroidov, Peter Amann, Emanuele Pedersoli, Denys Naumenko, Ivaylo Nikolov, Lorenzo Raimondi, Frank Abild-Pedersen, Tony F. Heinz, Johannes Voss, Alan C. Luntz, Anders Nilsson
Biology, Chemistry, and Environmental Sciences Faculty Articles and Research
The electronic excitation occurring on adsorbates at ultrafast timescales from optical lasers that initiate surface chemical reactions is still an open question. Here, we report the ultrafast temporal evolution of x-ray absorption spectroscopy (XAS) and x-ray emission spectroscopy (XES) of a simple well-known adsorbate prototype system, namely carbon (C) atoms adsorbed on a nickel [Ni(100)] surface, following intense laser optical pumping at 400 nm. We observe ultrafast (∼100 fs) changes in both XAS and XES showing clear signatures of the formation of a hot electron-hole pair distribution on the adsorbate. This is followed by slower changes on a few picoseconds …
Density Functional Theory (Dft) Study Of A Binary Mixture Of Mbba And Paa Liquid Crystal For Thz Application, 2022 Department of Physics, School for Physical & Decision Sciences, Babasaheb Bhimrao Ambedkar University, Uttar Pradesh 226025, India
Density Functional Theory (Dft) Study Of A Binary Mixture Of Mbba And Paa Liquid Crystal For Thz Application, Mirtunjai Mishra, Narinder Kumar, Pawan Singh, B. S. Rawat, Reena Dhyani, Devendra Singh, Devesh Kumar
Makara Journal of Science
The present scenario expresses the electro-optical effect of abinary mixture of MBBA and PAA liquid crystal studied under the impact of the electric field in THz frequency. The binary mixture has a negative order parameter, negative birefringence, and a nematic phase stability under such an electric field. The refractive index remains constant at high THz frequency. The director angle is sensitive to THz frequency, contributing to the maximum fluctuation. The atomic contribution of a binary mixture is approximately equal to the molecular contribution. The binary mixture has a remarkably high bandgap. The C-H, O-C, C-N atom stretching, and wagging of …
Molecular Insights Into The Redox Of Atmospheric Mercury Through Laser Spectroscopy, 2022 Mississippi State University
Molecular Insights Into The Redox Of Atmospheric Mercury Through Laser Spectroscopy, Rongrong Wu Cohen
Theses and Dissertations
The widespread pollution of mercury motivates research into its atmospheric chemistry and transport. Gaseous elemental mercury (Hg(0)) dominates mercury emission to the atmosphere, but the rate of its oxidation to mercury compound (Hg(II)) plays a significant role in controlling where and when mercury deposits to ecosystems. Atomic bromine is regarded as the main oxidant for Hg(0) oxidation, known to initiate the oxidation via a two-step process in the atmosphere – formation of BrHg (R1) and subsequent reactions of BrHg with abundant free radicals Y, i.e., NO2, HOO, etc. (R2), where the reaction of BrHg +Y could also lead to the …
Trapping And Cooling Of Ca+ For Cold Ion-Radical Collisions, 2022 University of Nevada, Las Vegas
Trapping And Cooling Of Ca+ For Cold Ion-Radical Collisions, Bernardo Gutierrez
Undergraduate Research Symposium Posters
Free radicals are molecules that contain an unpaired valence electron which induces high reactivity. Ion radical reactions are typically exothermic and have low (or zero) activation energy. It is for these reasons that ion-radical reactions are believed to dominate in interstellar clouds where temperatures hover around 3-10K. State-to-state measurements require precision control of both reactants.
Supercontinuum Light Generation Via Non-Linear Effects In Hollow-Core Fiber, 2022 University of Arkansas, Fayetteville
Supercontinuum Light Generation Via Non-Linear Effects In Hollow-Core Fiber, Skyler Gulati
Physics Student Works
The field of non-linear optics has gained traction in the last couple decades due to the variable generation of wavelengths which are less deterministic than within traditional optics. Using non-linear mediums, including hollow-core fibers (HCF), generation of wavelengths spanning into the vacuum ultraviolet (VUV) wavelength range is possible. These short wavelengths can be utilized within electron spectroscopy-based methods of material science like angle-resolved photoemission spectroscopy (ARPES). This technique most often uses specific photoemission lines of atoms in discharge lamps, however, with the frequency dispersion capabilities of HCF, broad band creation can allow for variable wavelength selection through filtering specific wavelengths …
Coupled Spherical-Cavities, 2022 Technion Israel Institute of Technology
Coupled Spherical-Cavities, Stanislav Kreps, Vladimir Shuvayev, Mark Douvidzon, Baheej Bathish, Tom Lenkiewicz Abudi, Amirreza Ghaznavi, Jie Xu, Yang Lin, Lev Deych, Tal Carmon
Publications and Research
In this work, we study theoretically and experimentally optical modes of photonic molecules—clusters of optically coupled spherical resonators. Unlike previous studies, we do not use stems to hold spheres in their positions relying, instead on optical tweezers to maintain desired structures. The modes of the coupled resonators are excited using a tapered fiber and are observed as resonances with a quality factor as high as 107. Using the fluorescent mapping technique, we observe families of coupled modes with similar spatial and spectral shapes repeating every free spectral range (a spectral separation between adjacent resonances of individual spheres). Experimental results are …
Whispering Gallery Modes Of A Triatomic Photonic Molecule, 2022 CUNY Queens College
Whispering Gallery Modes Of A Triatomic Photonic Molecule, Vladimir Shuvayev, Stanislav Kreps, Tal Carmon, Lev Deych
Publications and Research
In this paper, we present the results of numerical simulations of the optical spectra of a three-sphere photonic molecule. The configuration of the system was continuously modified from linear to triangular, in-plane with the fundamental mode excited in one of the spheres and perpendicular to it. We found the relative insensitivity of the spectra to the in-plane deviation from the linear arrangement up to about 110°. For larger angles, the spectra show significant modification consisting of the major spectral peaks splitting and shifting. On the contrary, the spectra are quite sensitive to out-of-plane molecule deviation, even at small angles. Thus, …
Helium Nanodroplets As An Efficient Tool To Investigate Hydrogen Attachment To Alkali Cations, 2022 University of Innsbruck
Helium Nanodroplets As An Efficient Tool To Investigate Hydrogen Attachment To Alkali Cations, Siegfried Kollotzek, José Campos-Martínez, Massimiliano Bartolomei, Fernando Pirani, Lukas Tiefenthaler, Marta I. Hernández, Teresa Lázaro, Eva Zunzunegui-Bru, Tomás González-Lezana, José Bretón, Javier Hernández-Rojas, Olof E. Echt, Paul Scheier
Faculty Publications
We report a novel method to reversibly attach and detach hydrogen molecules to positively charged sodium clusters formed inside a helium nanodroplet host matrix. It is based on the controlled production of multiply charged helium droplets which, after picking up sodium atoms and exposure to H2 vapor, lead to the formation of Nam+(H2)n clusters, whose population was accurately measured using a time-of-flight mass spectrometer. The mass spectra reveal particularly favorable Na+(H2)n and Na2+(H2)n clusters for specific “magic” numbers of attached hydrogen molecules. …
An Interactive Simulation And Visualization Tool For Conventional And Aberration-Corrected Transmission Electron Microscopy, 2022 University of Nebraska - Lincoln
An Interactive Simulation And Visualization Tool For Conventional And Aberration-Corrected Transmission Electron Microscopy, Xingzhong Li
Nebraska Center for Materials and Nanoscience: Faculty Publications
Contrast transfer function (CTF) is a vital function in transmission electron microscopy (TEM). It expresses to what extent amplitudes converted from the phase changes of the diffracted waves contribute to the TEM image, including the effects of lens aberrations. Simulation is very helpful to understand the application of the function thoroughly. In this work, we develop the CTFscope as a component in the Landyne software suite, to calculate the CTF with temporal and spatial dumping envelopes for conventional TEM and to extend it to various aberrations (up to fifth order) for aberration-corrected (AC)- TEM. It also includes effects on the …
Remote Surface Optical Phonon Scattering In Ferroelectric Ba0.6Sr0.4Tio3 Gated Graphene, 2022 University of Nebraska-Lincoln
Remote Surface Optical Phonon Scattering In Ferroelectric Ba0.6Sr0.4Tio3 Gated Graphene, Hanying Chen, Tianlin Li, Yifei Hao, Anil Rajapitamahuni, Zhiyong Xiao, Stefan Schoeche, Mathias Schubert, Xia Hong
Xia Hong Publications
We report the effect of remote surface optical (RSO) phonon scattering on carrier mobility in monolayer graphene gated by ferroelectric oxide. We fabricate monolayer graphene transistors back-gated by epitaxial (001) Ba0.6Sr0.4TiO3 films, with field effect mobility up to 23,000 cm2 V−1 s−1 achieved. Switching ferroelectric polarization induces nonvolatile modulation of resistance and quantum Hall effect in graphene at low temperatures. Ellipsometry spectroscopy studies reveal four pairs of optical phonon modes in Ba0.6Sr0.4TiO3, from which we extract RSO phonon frequencies. The temperature dependence of resistivity in graphene can be well accounted for …
Solvation Of Large Polycyclic Aromatic Hydrocarbons In Helium: Cationic And Anionic Hexabenzocoronene, 2022 University of Innsbruck
Solvation Of Large Polycyclic Aromatic Hydrocarbons In Helium: Cationic And Anionic Hexabenzocoronene, Miriam Kappe, Florent Calvo, Johannes Schöntag, Holger F. Bettinger, Serge Krasnokutski, Martin Kuhn, Elisabeth Gruber, Fabio Zappa, Paul Scheier, Olof E. Echt
Faculty Publications
The adsorption of helium on charged hexabenzocoronene (Hbc, C42H18), a planar polycyclic aromatic hydrocarbon (PAH) molecule of D6h symmetry, is investigated by a combination of high-resolution mass spectrometry and classical and quantum computational methods. The ion abundance of HenHbc+ complexes versus size n features prominent local anomalies at n = 14, 38, 68, 82, and a weak one at 26, indicating that for these “magic” sizes the helium evaporation energies are relatively large. Surprisingly, mass spectra of anionic HenHbc– complexes feature a different set of anomalies, namely at …
Search For A W' Boson Decaying To A Vector-Like Quark And A Top Or Bottom Quark In The All-Jets Final State At √S = 13 Tev, 2022 The CMS collaboration
Search For A W' Boson Decaying To A Vector-Like Quark And A Top Or Bottom Quark In The All-Jets Final State At √S = 13 Tev, The Cms Collaboration
Department of Physics and Astronomy: Faculty Publications
A search is presented for a heavy W0 boson resonance decaying to a B or T vector-like quark and a t or a b quark, respectively. The analysis is performed using protonproton collisions collected with the CMS detector at the LHC. The data correspond to an integrated luminosity of 138 fb−1 at a center-of-mass energy of 13TeV. Both decay channels result in a signature with a t quark, a Higgs or Z boson, and a b quark, each produced with a significant Lorentz boost. The all-hadronic decays of the Higgs or Z boson and of the t quark are …
Degree Of Linear Polarization: An Indicator Of Optical Vortex Beam Entanglement, 2022 University of Alabama in Huntsville
Degree Of Linear Polarization: An Indicator Of Optical Vortex Beam Entanglement, Ella James
Summer Community of Scholars Posters (RCEU and HCR Combined Programs)
No abstract provided.