Physical Sciences and Mathematics Commons^™

Long Range Battery-Free Wireless Power Transfer Testbed For Underground Mines Iot And Lpwan Devices, Anabi Hilary Kelechi, Samuel Frimpong, Sanjay Madria

Mining Engineering Faculty Research & Creative Works

Underground mines are susceptible to occasional roof falls and cave-ins, temporarily destroying the existing wireless communications and telemetry infrastructure. During this temporary outage, intermittent provision of electrical energy wirelessly to the already deployed low-power wireless area networks (LPWAN) and Internet of Things (IoT) devices assumes a fundamental requirement. In this article, we propose and design a long-range far-field radio frequency (RF) wireless power transfer (WPT) testbed to power LPWAN and IoT devices at 35 m in an underground mines facility. Class AB external power amplifier (PA) was introduced to achieve a long-distance RF WPT, in the 880 MHz band. Thus, …

Revisiting Ulam Stability For Boundary Value Problems, Martin Bohner, Snezhana Hristova, Agnieszka B. Malinowska, Ewa Girejko

Mathematics and Statistics Faculty Research & Creative Works

The main goal of this paper is to apply Ulam stability theory to boundary value problems for dynamic equations, while addressing several common misconceptions found in the existing literature. We identify the key issues that arise when applying Ulam stability to such problems and propose three distinct approaches to overcome them. To enhance clarity and accessibility, we begin with nonlinear ordinary differential equations and subsequently extend the analysis to nonlinear dynamic equations on time scales. Since a time scale is defined as any nonempty closed subset of the real numbers, our results are applicable to dynamic equations on continuous, discrete, …

Reduced Mediators Released By Cyanobacteria During Exoelectrogenesis Detected Using Differential Pulse Voltammetry, Laura T. Wey, Monica Brachi, Yagut Allahverdiyeva, Shelley D. Minteer

Chemistry Faculty Research & Creative Works

Cyanobacteria generate electrical current through exoelectrogenesis (extracellular electron transfer) downstream of photosynthesis, yet the identity of the endogenous redox mediator(s) responsible remains unresolved. Here, we apply differential pulse voltammetry (DPV) to detect and characterise redox-active species released by Synechocystis sp. PCC 6803 under illumination. To enable sensitive detection, we developed an electrolyte intermediate between BG11 (Blue-Green-11) growth medium and MOPS (3-(N-morpholino)propanesulfonic acid) buffer that minimises background electrochemical interference while maintaining short-term cellular functionality. DPV revealed multiple light-enhanced oxidation peaks (0.1–0.65 V vs. saturated calomel electrode (SCE)) that were not resolvable using cyclic voltammetry, providing evidence that cyanobacteria release reduced compounds …

A Review Of Gallium And Germanium Recovery From Industrial Solid Residues, Ernest V. Oteng, Marthias Silwamba, Lana Alagha, Alex Luyima

Mining Engineering Faculty Research & Creative Works

The global demand for critical elements such as gallium (Ga) and germanium (Ge), and the shift toward circular mining has accelerated the development of new extraction and recovery processing these metals from industrial solid residues. This transition is driven by a substantial surge in demand for advanced technologies and the depletion of primary ore. Consequently, industrial solid residues, particularly zinc processing residues, smelter slags, flue dusts, and coal fly ash, are emerging as viable alternative sources. These residues incorporate Ga and Ge through isomorphic substitution in phases such as ferrites, silicates, and glassy aluminosilicates, and are enriched by industrial processes, …

Microwave Spectrum And Iodine Nuclear Quadrupole Coupling Constants Of Difluorodiiodomethane, Cf2i2, Michael J. Carrillo, Michael J. Tubergen, Garry S. Grubbs, S. A. Cooke, Stewart E. Novick

Chemistry Faculty Research & Creative Works

The high-resolution rotational spectrum of difluoro diiodomethane is reported for the first time. A molecular-beam broadband Fourier transform microwave spectrometer recorded the spectrum over the frequency range of 5.9–18.1 GHz. The rotational constants, centrifugal distortion constants, nuclear quadrupole coupling constants, and nuclear spin-rotation constants for the two equivalent iodine nuclei were determined from fitting 1378 hyperfine transitions of 163 rotational transitions: A = 2743.79691(18)MHz, B = 587.83103(5) MHz, C = 528.72470(5) MHz, χaa = −1213.287(6) MHz, χbb – χcc = −885.210(5) MHz, and χab = 1437.721(5) MHz. 31 dipole-forbidden/quadrupole-allowed transitions, arising from the large nuclear quadrupole coupling effect of iodine, …

Online Multidimensional Multiple Choice Knapsack Path Planner For Uavs, Manisha Wadhwa, Neelima Gupta, Sanjay Madria

Computer Science Faculty Research & Creative Works

The rapid proliferation of Unmanned Aerial Vehicles (UAVs) in safety–critical and time-sensitive applications such as disaster management, battlefield reconnaissance, urban surveillance and infrastructure inspection demands online path planning strategies. A fundamental requirement in such missions is generating flight paths that pass through some pre-specified waypoints while servicing dynamically requested spatio-temporal task points arriving randomly such as capturing aerial imagery. Existing UAV path planning approaches, including A* and its variants, meta-heuristic algorithms, and dynamic programming, find the shortest distance path from source to destination, but they are predominantly offline and assume complete prior environmental knowledge, thus, incur significantly higher computational cost …

Ph-Compensated Hydrogen Peroxide Quantification Using A Dual-Modal Fiber-Optic Probe, Homayoon Soleimani Dinani, Bohong Zhang, Maryam Karimi, Rex E. Gerald, Shelley D. Minteer, Jie Huang

Electrical and Computer Engineering Faculty Research & Creative Works

We report a dual-modal fiber-optic probe that integrates electrochemical quantification of hydrogen peroxide (H₂O₂) with co-localized fluorescent pH sensing for pH-indexed interpretation of the H₂O₂ response. H₂O₂ is a reactive oxygen species involved in oxidative stress, inflammation, and cellular signaling, and local pH modulates both its production and electrochemical response. Many electrochemical H₂O₂ sensors exhibit pH-dependent sensitivity, creating ambiguity unless pH is measured and used for compensation, which is difficult in small, heterogeneous, or rapidly changing microenvironments. A three-electrode configuration—working (WE), counter (CE), and Ag/AgCl pseudo-reference (pRE) electrodes—is fabricated directly on the cylindrical surface of a 710-µm-diameter optical fiber using …

On-Shell Compression And Reconstruction (Oscar) Of Monochromatic Wave Fields In Weakly Scattering Media, Pablo Jara, Alexey Yamilov

Research Data

Overview

This deposit contains one realization of each of the two simulation platforms of Ref. [1], a two-dimensional (2D) scalar field and a three-dimensional (3D) vector-field component, together with two self-contained Python scripts that perform On-Shell Compression and Reconstruction (OSCAR) on them. Each script Fourier-transforms the stored field, measures the shell radius from the spectrum, retains only the Fourier components inside the shell of full width α/ℓs around it for α = 1, 3, 5, 8, 12, reconstructs the field by the inverse transform, and plots the reconstructed intensities, panels (a)–(e), next to the original field, panel (f), on a …

Individualized Bayesian Inference Identifies Novel Genetic Variants For Parkinson's Disease, Jin Ren, Yasaman J. Soofi, Md Asad Rahman, Qing Lu, Jinling Liu

Engineering Management and Systems Engineering Faculty Research & Creative Works

Parkinson's disease (PD) is a complex neurodegenerative disorder with a significant genetic component. While genome-wide association studies (GWAS) have been instrumental in identifying genetic variants associated with PD, the reliance on large sample sizes and population-level analyses may overlook variants with lower minor allele frequencies or individual-specific relevance. Individualized Bayesian Inference (IBI) offers a promising method to complement GWAS by identifying and prioritizing candidate genetic markers at both the individual and patients-like-me subgroup levels. This study evaluates the application of IBI to PD genetics, using GWAS as a baseline for comparison. We analyzed genetic data from the Fox Insight online …

Percolation-Induced Thermo-Rheological Transitions In Biobased Graphene Nanoplatelet Nanofluids, Abiodun A. Saka, Tobechukwu K. Abor, Anthony C. Okafor, Monday U. Okoronkwo

Mechanical and Aerospace Engineering Faculty Research & Creative Works

Biobased lubricants with thermally responsive rheology are increasingly needed for high-efficiency mechanical systems. Graphene nanoplatelet (GnP) nanofluids in vegetable oils are promising candidates, yet their percolation-driven thermo-rheological transitions remain insufficiently understood. In particular, the coupled concentration–temperature landscape controlling network-mediated flow transitions has not previously been established. Here, surfactant-free GnP nanofluids were prepared in high-oleic soybean oil (HOSO) at concentrations of 0.025–2.15% v/v (ϕ), and their rheological response was mapped between 25°C and 80 °C under steady-shear and oscillatory conditions. Below the percolation threshold (ɸ ≤ 0.1% v/v), the nanofluids exhibit near-Newtonian behavior, moderate reversible viscosity enhancement, and classical Arrhenius-type temperature …

A Stabilized Weighted Interior Penalty Method For Thermal Convection Model In Heterogeneous Porous Media, Yuanyuan Hou, Qianqian Ding, Xiaoming He, Yanping Lin

Mathematics and Statistics Faculty Research & Creative Works

In this article, we propose and analyze a stabilized weighted interior penalty method for solving the thermal convection problems in heterogeneous porous media. We first transform the thermal convection model into the pressure primal form with homogeneous Neumann boundary condition and develop a symmetric weighted interior penalty method to handle the discontinuous Darcy number and automatically adjust the penalty coefficient corresponding to the varying permeability. Then we recover the velocity by a stabilized method and incorporate it into the energy equation to obtain the temperature. The stability and convergence rates of the numerical solutions are rigorously proved and verified by …

Non-Uniform Mixing Of Quantum Walks On The Symmetric Group, Avah Banerjee

Computer Science Faculty Research & Creative Works

It is well-known that classical random walks on regular graphs converge to the uniform distribution. Quantum walks, in their various forms, are quantization's of their corresponding classical random walk processes. Gerhardt and Watrous (2003) demonstrated that continuous-time quantum walks do not converge to the uniform distribution on certain Cayley graphs of the Symmetric group, which by definition are all regular. In this paper, we demonstrate that discrete-time quantum walks, in the sense of quantized Markov chains as introduced by Szegedy (2004), also do not converge to the uniform distribution. We analyze the spectra of the Szegedy walk operators using the …

“Innocent” Electrolytes Can Influence Organic Electrosynthetic Selectivity, Zachary A. Nguyen, Nhu H. Quach, Mayank Tanwar, Joshua A. Beeler, Kevin Mcfadden, Dylan G. Boucher, Matthew Neurock, Shelley D. Minteer

Chemistry Faculty Research & Creative Works

Organic electrosynthesis has emerged as a powerful strategy for leveraging electricity in organic synthesis. Despite its growing popularity, the fundamental molecular interactions governing electrochemical systems remain poorly understood. Many electrosynthetic reactions show strong dependence on the identity of the allegedly inert supporting electrolyte, which can significantly impact yields and selectivity, yet the physical origins of these effects are largely unexplored. A mechanistic understanding of electrolyte effects would enable more rational reaction design for applications. Here, we use cyclic voltammetry to investigate cobalt-based metal–carbon bond homolysis and elucidate how common supporting electrolytes influence reaction rates. Bulk electrolysis experiments further reveal how …

An Automated Electrochemistry Platform For Accelerating The Characterization Of Enzymatic Electrochemistry, Michael A. Pence, Zachary A. Nguyen, Luke G. Kays, Dylan G. Boucher, Joaquín Rodríguez-López, Shelley D. Minteer

Chemistry Faculty Research & Creative Works

Enzymatic electrochemistry harnesses the selectivity of enzymes to enable electrochemical applications spanning sensing, synthesis, and energy conversion. However, the sequential nature of electroanalytical experiments limits throughput, restricting the scale at which enzyme-electrode systems can be screened. Here we demonstrate the capabilities of an automated electrochemistry platform, eLab, to increase the throughput of enzymatic electrochemistry investigations. We used the eLab to collect over 10,000 cyclic voltammograms across a large parameter space consisting of two enzyme variants (promiscuous and wild-type glucose oxidase), 20 saccharide substrates, 21 concentrations, and four scan rates, with measurements being made all in triplicate. The expansive dataset enabled …

Digital Twin-Assisted Optimization Of 6g Wireless Networks: Ensuring Deterministic Communication, Yingpu Nian, Bo Yi, Xingwei Wang, Sajal K. Das

Computer Science Faculty Research & Creative Works

With the rapid advancement of 6G technology and the increasing use of smart devices, Deterministic 6G Wireless Networks (D6WN) have emerged to meet the growing network transmission demands. In particular, applications such as autonomous vehicles, remote surgery, and industrial automation require extremely low transmission latency to function effectively, highlighting the critical need for D6WN in supporting these time-sensitive use cases. Yet, the conventional TCP/IP framework lacks effective unified traffic and congestion control scheduling, aggravating latency and uncertainty, posing a challenge to ensuring reliable real-time critical applications. To address the challenges of deterministic transmission in D6WN, this paper integrates Digital Twin …

Binding Energy Of Muonic Beryllium: Perturbative Versus All-Order Calculations, Shikha Rathi, Ulrich D. Jentschura, Paul Indelicato, Ben Ohayon

Physics Faculty Research & Creative Works

We compute the ground-state binding energy of muonic (Formula presented) (Formula presented) Be in two ways: first, the fully perturbative treatment of the nuclear-size effect often employed in light systems, and second, an approach that accounts for the finite-nuclear-size to all orders (and is inspired by calculations otherwise employed for heavy muonic ions). The results are compared term by term and show that both approaches agree to better than one part-per-million of the total energy. The objective of this work is twofold. The first is practical: to provide a parameterization that allows the extraction of the (Formula presented) (Formula presented) …

Rheological Protocol To Assess And Optimize Latex Coagulation Dynamics For The Thin Glove Coagulant Dipping Process, Monday U. Okoronkwo, Kok Kong Ng, Wolfram Franke, Gaurav Sant

Chemical and Biochemical Engineering Faculty Research & Creative Works

Many products that directly impact the quality of human life today — gloves, catheters, condoms, and baby bottle teats — are made through the latex-dipping technology. While a variety of methods have been developed – e.g., particle counting, turbidimetry, microscopy, and light scattering – which are suitable for studying the coagulation of latex at very low concentrations, much less work has focused on methods suitable for in-situ characterization of latex coagulation in concentrated solutions (e.g., as relevant to the dipping process). This paper presents a process-relevant rheological protocol for assessing and optimizing latex coagulation dynamics for the thin glove coagulant …

High-Throughput Optical Analysis To Inform Design Of Electrochemical Biosensors, Nathan J. Ricks, Michael A. Pence, Monica Brachi, Shelley D. Minteer

Chemistry Faculty Research & Creative Works

Electrochemical biosensors are central to wearable diagnostics, point-of-care testing, and continuous health monitoring due to their low power requirements, compatibility with miniaturized electronics, and proven clinical impact. Despite these advantages, the development of new electrochemical biosensors remains slow, constrained by limited throughput, complex electrode–biomolecule interfaces, and challenges associated with selectivity and performance in chemically complex environments. This perspective outlines how the next generation of electrochemical biosensors can be enabled by decoupling high-throughput front-end discovery and optimization from electrochemical readouts using nonelectrochemical surrogate assays. Optical, affinity, and cell-sorting platforms, including SELEX, fluorescence-activated cell sorting, and chemically coupled fluorescence assays, allow orders-of-magnitude …

Data-Driven Electrochemistry Reveals The Impact Of Hydrophobicity On Aptamer Cross-Reactivity, Emily Carroll, Michael A. Pence, Elizabeth Winterholler, Taylor D. Sparks, Shelley D. Minteer

Chemistry Faculty Research & Creative Works

Electrochemical aptamer-based (E-AB) biosensors offer a promising platform for reagentless detection of molecular targets, yet aptamer recognition can be limited by cross-reactivity, particularly for hydrophobic analytes such as steroid hormones. To investigate how cross-reactivity influences E-AB sensor performance, we use automation and machine learning to screen a library of possible interferent molecules against a steroid-binding aptamer, with progesterone serving as a physiologically relevant test case. Here, we develop a label-free E-AB sensor for progesterone detection using a methylene blue-modified aptamer anchored with a hexanethiol linker. We then used an automated electrochemistry platform to perform reproducible and high-throughput characterization of our …

Interseismic Creep Along The Enriquillo–Plantain Garden Fault, Haiti, Estimated From Insar, Rishabh Dutta, Jeremy L. Maurer, Yi Chieh Lee

Geosciences and Geological and Petroleum Engineering Faculty Research & Creative Works

The Enriquillo–Plantain Garden fault zone (EPGFZ) is a major left-lateral strike-slip fault in southern Haiti hosting several recent destructive earthquakes, including the 2021 MW 7.1 Nippes event with primary thrust-slip. To investigate how strain is accommodated in the vicinity of the 2021 event, we analyzed Sentinel-1 interferometric synthetic aperture radar (InSAR) data from 2017 to 2021 using a PS + DS (persistent + distributed scatterers) InSAR time-series approach to overcome decorrelation in this highly vegetated region. We reveal interseismic creep along the EPGF and adjacent Grand'Anse–Sud border faults, with pure strike-slip mechanism and rates up to 9 mm/yr. We suggest …

Employing Ac And Dc Electrolysis To Modulate Electroenzymatic Pathways For Efficient And Stereoselective H-D Exchange, Wassim El Housseini, Rokas Gerulskis, Nibedita Behera, Huaijun Guan, Rohit G. Jadhav, Zachary A. Nguyen, Egor Baiarashov, Michael A. Pence, Vamshi Krishna Kamaja, Trevor Larkin, Long Luo, Shelley D. Minteer

Chemistry Faculty Research & Creative Works

Stereoselective hydrogen isotope exchange (HIE) at chiral centers is an increasingly important strategy for preparing labeled molecules, yet its practical implementation depends on reliable control of nicotinamide cofactor regeneration. Here we introduce a redox-programmable electroenzymatic platform for stereoselective HIE based on electrode-controlled manipulation of the nicotinamide cofactor state. A wired ferredoxin–NADP⁺ reductase (FNR) electrode enables reversible electrochemical interconversion of NADP⁺ and its deuterated reduced form (NADPD) directly from D2O. Coupling this cofactor cycling with enantioselective alcohol dehydrogenases (ADHs) establishes a reversible alcohol–ketone redox manifold that drives efficient and stereoselective H-D exchange at chiral alcohols. Stereochemical outcomes are programmed …

Enhanced Uav Surveillance With Rf-Based Drone Identification Using Transfer Learning, Prajoy Podder, Maciej Jan Zawodniok, Sanjay Madria

Electrical and Computer Engineering Faculty Research & Creative Works

With the development of technology and the decrease in costs, drones are now becoming easily accessible to the public. As the accessibility of this technology continues to grow, the concerns of security and surveillance increase, and to ensure a sense of security, the need to have reliable drone detection and identification systems is more urgent than ever. Besides, many civilian applications have been found for drones, which play a huge role in modern security and warfare. Unauthorized drones can be very dangerous regarding security issues, as they can be used for spying, smuggling, or even attacks against critical infrastructure. We …

Investigation Of Portland Limestone Cement Blended With Biochar From Downdraft Gasification: Hydration Kinetics, Microstructure, Rheology, And Performance Mechanisms, Ugochukwu Ewuzie, Paul C. Ani, Abdulkareem O. Yusuf, Joseph D. Smith, Monday Uchenna Okoronkwo

Chemical and Biochemical Engineering Faculty Research & Creative Works

The widespread adoption of Portland Limestone Cement (PLC) in U.S. concrete production has necessitated research into commercially available supplementary cementitious materials (SCMs) for formulating high-performance, low-carbon blended binders with PLC. This study investigated the influence of biochar (BC) in biochar-PLC composites (CBCs), focusing on hydration kinetics, microstructure, rheology, pore-solution chemistry, compressive strength, and the underlying mechanisms. Biochar was produced via downdraft gasification at 850 °C and incorporated into PLC at 5, 7, and 10% substitution by mass. Isothermal calorimetry and hydration data modeled using the Knudsen equation revealed that BC retarded early hydration but improved hydration degree and later-age heat …

Olaf: Towards Robust Llm-Based Annotation Framework In Empirical Software Engineering, Mia Mohammad Imran, Tarannum Shaila Zaman

Computer Science Faculty Research & Creative Works

Large Language Models (LLMs) are increasingly used in empirical software engineering (ESE) to automate or assist annotation tasks such as labeling commits, issues, and qualitative artifacts. Yet the reliability and reproducibility of such annotations remain underexplored. Existing studies often lack standardized measures for reliability, calibration, and drift, and frequently omit essential configuration details. We argue that LLM-based annotation should be treated as a measurement process rather than a purely automated activity. In this position paper, we outline the Operationalization for LLM-based Annotation Framework (OLAF), a conceptual framework that organizes key constructs: reliability, calibration, drift, consensus, aggregation, and transparency. The paper …

A Fiftieth Year Retrospective On The 1976 Mw 7.5 Motagua Earthquake In Guatemala, Grant Clark, Trenton Mcenaney, Jeremy Maurer, Andreas Eckert, Stephen S. Gao, Omar G. Flores, Robin Yani, Tina Niemi, Christoph Grützner, Francisco Gomez, Jonathan Obrist-Farner

Geosciences and Geological and Petroleum Engineering Faculty Research & Creative Works

On 4 February 1976, an Mw > 7:5 earthquake ruptured ∼240 km of the Motagua fault in Guatemala, causing ∼23,000 fatalities. This event provided evidence for the fault's role as a major transform boundary between the North American and Caribbean plates. Field observations, seismological analyses, and postseismic studies helped constrain fundamental aspects of the 1976 earthquake mechanics and the spatial complexity of the rupture. This event opened a window for studies documenting past deformation along this plate boundary across multiple spatial and temporal scales. Five decades of research have established this earthquake as an important event for understanding strike-slip ruptures along …

Phases And Dynamics Of An Impurity Immersed In One-Dimensional Quantum Droplets, Dimitrios Diplaris, Ilias A. Englezos, Friethjof Theel, Peter Schmelcher, Simeon I. Mistakidis

Physics Faculty Research & Creative Works

We explore the ground-state properties of a single impurity immersed in a one-dimensional quantum droplet medium formed by a two-component Bose mixture. Relying on ab initio simulations, we demonstrate that tuning the impurity–droplet interactions allows to controllably reshape the droplets' density profiles and associated correlation patterns. For attractive impurity-medium couplings, the impurity becomes localized within the droplet, which exhibits a density hump at the vicinity of the impurity, while repulsive interactions facilitate phase separation. Comparing our many-body results with the appropriate extended Gross–Pitaevskii description, we find adequate agreement for the droplet density profiles, with the effective field approach systematically overestimating …

Golden And Silver Dark Sirens For Precise H0 Measurement With Hetdex, Yixuan Dang, Ish Gupta, Robin Ciardullo, Erin Mentuch Cooper, Shiksha Pandey, Dustin Davis, Surhud More, Rachel Gray, Hsin Yu Chen, Daniel J. Farrow, Caryl Gronwall, Donghui Jeong, Shun Saito, Donald P. Schneider

Physics Faculty Research & Creative Works

Gravitational waves (GWs) from compact binary coalescences are standard sirens that provide a direct measure of the source's luminosity distance, enabling an independent measurement of the Hubble constant (H0). While a bright siren—a GW event with an identified electromagnetic (EM) counterpart—provided the first such constraint, most detections, currently dominated by black hole mergers, lack EM signatures. A measurement of H0 is still possible with these dark sirens by statistically associating GW events with galaxies in existing catalogs based on the sky localization. In this work, we explore the potential of two subsets of dark sirens categorized by their localization precision: …

Pso-Style Social Influence In An Ant Colony Algorithm For Continuous-Domain Optimization, Ashraf M. Abdelbar, Donald C. Wunsch

Electrical and Computer Engineering Faculty Research & Creative Works

ACOR is a well-established Ant Colony Optimization (ACO) algorithm for continuous-domain optimization. In this paper, we propose an extension (which we call ACOR∗) in which several fundamental modifications are made to ACOR's solution construction process, including the incorporation of a social influence mechanism borrowed from Particle Swarm Optimization (PSO). Our modifications to the ACOR algorithm are intended to promote search diversity and combat premature convergence. We experimentally evaluate our proposal in the context of training feedforward neural networks for classification using 65 widely used datasets from the University of California Irvine (UCI) repository, as well as the optimization of several …

Phase Field Modeling And A Fully Discrete Numerical Scheme For Two-Phase Incompressible Mhd Flows With Different Densities, Electric Conductivities And Viscosities, Xiaoyong Chen, Rui Li, Jian Li, Xiaoming He, Yanping Lin

Mathematics and Statistics Faculty Research & Creative Works

This article establishes a phase field model for governing the two-phase incompressible MHD flows with different densities, electric conductivities, and viscosities. In addition to the coupling between the Cahn–Hilliard phase field equations and the single-phase MHD equations together with the varying parameters, it is physically faithful and mathematically rigorous for the modeling to incorporate a relative flux term, which is related to the diffusion of the components, into the coupled system, inspired by Abels et al. and Shen and Yang. We present a linear fully discrete numerical scheme for this complex multi-physics system, which leverages the artificial compressibility method, an …

Explicit Hydration Of The Beryllium Trifluoride Anion With One To Three Water Molecules: Bef3–(H2o)N=1–3, Kayleigh R. Autry, Gregory S. Tschumper

Chemistry Faculty Research & Creative Works

This work investigates the micro hydration of the beryllium trifluoride anion (BeF₃^–) with up to three water molecules (BeF₃^–(H₂O)_n where n = 1–3). Full geometry optimizations and harmonic vibrational frequencies were computed on various BeF₃^–(H₂O)_n stationary points using density functional theory methods (B3LYP-D3BJ, B3LYP, ωB97XD, and M06-2X) as well as the CCSD(T) and MP2 ab initio methods with a triple-ζ correlation-consistent basis set augmented with diffuse functions on all non-hydrogen atoms (haTZ). One BeF₃^–(H₂O)₁, five BeF₃^{– …}