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Full-Text Articles in Materials Science and Engineering

Impact Of Silicon Ion Irradiation On Aluminum Nitride-Transduced Microelectromechanical Resonators, David D. Lynes, Joshua Young, Eric Lang, Hengky Chandrahalim Nov 2023

Impact Of Silicon Ion Irradiation On Aluminum Nitride-Transduced Microelectromechanical Resonators, David D. Lynes, Joshua Young, Eric Lang, Hengky Chandrahalim

Faculty Publications

Microelectromechanical systems (MEMS) resonators use is widespread, from electronic filters and oscillators to physical sensors such as accelerometers and gyroscopes. These devices' ubiquity, small size, and low power consumption make them ideal for use in systems such as CubeSats, micro aerial vehicles, autonomous underwater vehicles, and micro-robots operating in radiation environments. Radiation's interaction with materials manifests as atomic displacement and ionization, resulting in mechanical and electronic property changes, photocurrents, and charge buildup. This study examines silicon (Si) ion irradiation's interaction with piezoelectrically transduced MEMS resonators. Furthermore, the effect of adding a dielectric silicon oxide (SiO2) thin film is …


Growth Of Germanium Thin Films On Sapphire Using Molecular Beam Epitaxy, Emmanuel Wangila, Peter Lytvyn, Hryhorii Stanchu, Calbi Gunder, Fernando Maia De Oliveira, Samir Saha, Subhashis Das, Niroshi Eldose, Chen Li, Mohammad Zamani-Alavijeh, Mourad Benamara, Yuriy I. Mazur, Shui-Qing Yu, Gregory J. Salamo Nov 2023

Growth Of Germanium Thin Films On Sapphire Using Molecular Beam Epitaxy, Emmanuel Wangila, Peter Lytvyn, Hryhorii Stanchu, Calbi Gunder, Fernando Maia De Oliveira, Samir Saha, Subhashis Das, Niroshi Eldose, Chen Li, Mohammad Zamani-Alavijeh, Mourad Benamara, Yuriy I. Mazur, Shui-Qing Yu, Gregory J. Salamo

Electrical Engineering Faculty Publications and Presentations

Germanium films were grown on c-plane sapphire with a 10 nm AlAs buffer layer using molecular beam epitaxy. The effects of Ge film thickness on the surface morphology and crystal structure were investigated using ex situ characterization techniques. The nucleation of Ge proceeds by forming (111) oriented three-dimensional islands with two rotational twin domains about the growth axis. The boundaries between the twin grains are the origin of the 0.2% strain and tilt grains. The transition to a single-grain orientation reduces the strain and results in a better-quality Ge buffer. Understanding the role of thickness on material quality during the …


Hydroxyapatite-Based Coatings On Silicon Wafers And Printed Zirconia, Antoine Chauvin Nov 2023

Hydroxyapatite-Based Coatings On Silicon Wafers And Printed Zirconia, Antoine Chauvin

Department of Mechanical and Materials Engineering: Dissertations, Theses, and Student Research

Dental surgery needs a naturally attract implant design that can ensure both osseointegration and soft tissue integration. Hydroxyapatite (HAp), the main mineral constituent of dentine and tooth enamel, is commonly used as a coating component, notably for overlaying titanium– or ceramics–based implants. This thesis aims to investigate the behavior of a HAp-based coating, specifically designed to be compatible with a porous substrate. Coating layers are made by sol–gel dip coating by immersion of porous substrates made by additive manufacturing into solutions of HAp, having been mixed with polyethyleneimine (PEI), to improve the adhesion of HAp on the substrate. First, the …


Impact Of Zn And W Doping Levels On Properties Of Thermochromic Vo2-Based Thin Films, Haji F. Haji, Margaret E. Samiji, Nuru R. Mlyuka Oct 2023

Impact Of Zn And W Doping Levels On Properties Of Thermochromic Vo2-Based Thin Films, Haji F. Haji, Margaret E. Samiji, Nuru R. Mlyuka

Tanzania Journal of Science

DC magnetron sputtering at a substrate temperature of 425 °C was used to successfully deposit W/Zn-doped VO2 thin films on soda lime glass (SLG) substrates. The aim was to investigate the influence of Zn doping levels on the transition temperature ( ), luminous transmittance (Tlum) and solar transmittance modulation (ΔTsol) of VO2-based thin films. UV/VIS/NIR spectrometer, X-ray Diffraction (XRD), Atomic Force Microscope (AFM), and Rutherford Backscattering Spectroscopy (RBS) were used to characterise the thin films. It was revealed that W/Zn co-doped VO2 thin films with ~ 10.8 at.% Zn showed a luminous transmittance of ~ 40.4%, with excellent solar transmittance …


Breakdown Of The Drift-Diffusion Model For Transverse Spin Transport In A Disordered Pt Film, Kirill D. Belashchenko, Giovanni G. Baez Flores, Wuzhang Fang, Alexey Kovalev, Mark Van Schilfgaarde, Paul M. Haney, Mark D. Stiles Oct 2023

Breakdown Of The Drift-Diffusion Model For Transverse Spin Transport In A Disordered Pt Film, Kirill D. Belashchenko, Giovanni G. Baez Flores, Wuzhang Fang, Alexey Kovalev, Mark Van Schilfgaarde, Paul M. Haney, Mark D. Stiles

Department of Physics and Astronomy: Faculty Publications

Spin-accumulation and spin-current profiles are calculated for a disordered Pt film subjected to an in-plane electric current within the nonequilibrium Green's function approach. In the bulklike region of the sample, this approach captures the intrinsic spin Hall effect found in other calculations. Near the surfaces, the results reveal qualitative differences with the results of the widely used spin-diffusion model, even when the boundary conditions are modified to try to account for them. One difference is that the effective spin-diffusion length for transverse spin transport is significantly different from its longitudinal counterpart and is instead similar to the mean-free path. This …


Majorana Bound States In A D-Wave Superconductor Planar Josephson Junction, Hamed Vakili, Moaz Ali, Mohamed Elekhtiar, Alexey Kovalev Oct 2023

Majorana Bound States In A D-Wave Superconductor Planar Josephson Junction, Hamed Vakili, Moaz Ali, Mohamed Elekhtiar, Alexey Kovalev

Department of Physics and Astronomy: Faculty Publications

We study phase-controlled planar Josephson junctions comprising a two-dimensional electron gas with strong spin-orbit coupling and d-wave superconductors, which have an advantage of a high critical temperature. We show that a region between the two superconductors can be tuned into a topological state by the in-plane Zeeman field, and can host Majorana bound states. The phase diagram as a function of the Zeeman field, chemical potential, and the phase difference between superconductors exhibits the appearance of Majorana bound states for a wide range of parameters. We further investigate the behavior of the topological gap and its dependence on the …


The Role Of Leading-Edge Serrations In Controlling The Flow Over Owls’ Wing, Tanner Saussaman, Asif Nafi, David Charland, Hadar Ben-Gida, Roi Gurka Sep 2023

The Role Of Leading-Edge Serrations In Controlling The Flow Over Owls’ Wing, Tanner Saussaman, Asif Nafi, David Charland, Hadar Ben-Gida, Roi Gurka

Physics and Engineering Science

We studied the effects of leading-edge serrations on the flow dynamics developed over an owl wing model. Owls are predatory birds. Most owl species are nocturnal, with some active during the day. The nocturnal ones feature stealth capabilities that are partially attributed to their wing microfeatures. One of these microfeatures is small rigid combs (i.e. serrations) aligned at an angle with respect to the incoming flow located at the wings' leading-edge region of the primaries. These serrations are essentially passive flow control devices that enhance some of the owls' flight characteristics, such as aeroacoustics and, potentially, aerodynamics. We performed a …


Optimizing Mn-Al Permanent Magnet Performance Through Control Of The Phase Transformation, Ternary Element Addition, And Advanced Processing, Thomas R. Keller Sep 2023

Optimizing Mn-Al Permanent Magnet Performance Through Control Of The Phase Transformation, Ternary Element Addition, And Advanced Processing, Thomas R. Keller

Dartmouth College Ph.D Dissertations

The growing need for electrical power in machines and vehicles brings with it a growing need for critical materials. The current high-performance permanent magnets (PMs) based on rare-earth (RE) elements Nd and Sm cannot escape the problem of raw material cost, geographic scarcity in the earth’s crust, and lack of circular global supply chains. This poses a problem of industrial ecology: can PMs be made from inexpensive, more abundant materials while still meeting sufficient performance criteria? PMs based on the magnetic τ phase of Mn-Al offer a possible alternative to REPMs. However, years of innovation have not yet achieved real-world …


Computational And Experimental Study On Undoped And Er-Doped Lithium Tantalate Nanofluorescent Probes, Mkhitar A. Hobosyan, Andrea Pelayo Carvajal, Bhupendra B. Srivastava, Tamanna Zakia, Mohammed Uddin, Karen S. Martirosyan, Eric Rodriguez, Kofi Nketia Ackaah-Gyasi, Nicholas Dimakis Aug 2023

Computational And Experimental Study On Undoped And Er-Doped Lithium Tantalate Nanofluorescent Probes, Mkhitar A. Hobosyan, Andrea Pelayo Carvajal, Bhupendra B. Srivastava, Tamanna Zakia, Mohammed Uddin, Karen S. Martirosyan, Eric Rodriguez, Kofi Nketia Ackaah-Gyasi, Nicholas Dimakis

Physics & Astronomy Faculty Publications

We present a combined density functional theory (DFT) and experimental work on lithium tantalate LiTaO3 (LT) and its Er-doped counterparts. We calculate the electronic and optical properties for both LT and LT:Er+3, with Er occupying either Li or Ta sites, at 4.167 mol%. The generalized gradient approximation (GGA) calculations show that the Er-4 f bands appear closer to the conduction band bottom and to the valance band top, for the first and second doped configurations, respectively. This agrees with changes in the imaginary part of the frequency dependent dielectric function between the doped configurations. There are striking differences between the …


Flow Through Processing Of Nanocellulose For Space Exploration Applications, Dylan Seiffert, T. E. Kidd Jul 2023

Flow Through Processing Of Nanocellulose For Space Exploration Applications, Dylan Seiffert, T. E. Kidd

Summer Undergraduate Research Program (SURP) Symposium

Nanocellulose is synthesized from cellulose, which is the most abundant organic molecule found in nature. Nanocellulose solids are biodegradable and have a strength-to-weight ratio eight times that of steel1. The production of nanocellulose solids is challenging due to the large volume loss that occurs during the curing process as well as the time and cost associated with ultrasonic processing. The loss of volume during curing often results in cracking and deformation of the cured solid. The issues caused by the large volume loss can be mitigated using additives that do not compromise the strength, shape, or machineability of …


Molybdenum Disulfide (Mos₂) As A Nanocellulose Substrate, Mariana Torres, Dylan Seiffert, Elise Hong-Miller, T. E. Kidd Jul 2023

Molybdenum Disulfide (Mos₂) As A Nanocellulose Substrate, Mariana Torres, Dylan Seiffert, Elise Hong-Miller, T. E. Kidd

Summer Undergraduate Research Program (SURP) Symposium

Cellulose is a substance abundant in nature, found in fruits and vegetables, plant cell walls (National Center for Biotechnology Information, 2023), and wood (Sjostrom, 1993). The abundance of cellulose is attributable to its linear chemical structure, as it is composed of long strands of glucose molecules linked together by hydrogen atoms, which enable the substance to withstand significant pressure without breaking (Rongpipi et al., 2019). This property—known as high tensile strength—is joined by its non-toxicity and sustainability, given cellulose may be degraded and renewed naturally (Kaur, 2021). These various properties indicate versatility, and its resultant current and desired uses—such as …


Impacts And Applications Of Vegetable Glycerin On Nanocellulose, Elise Hong-Miller, Dylan Seiffert, T. E. Kidd Jul 2023

Impacts And Applications Of Vegetable Glycerin On Nanocellulose, Elise Hong-Miller, Dylan Seiffert, T. E. Kidd

Summer Undergraduate Research Program (SURP) Symposium

Nanocellulose is created by breaking down cellulose, the most common organic molecule found in nature. Nanocellulose has attractive properties, such as a very high strength-to-weight ratio, for many different applications. A major challenge is that nanocellulose has a very high shrinkage % (~90%) when it is dried, as well as a strong probability to crack. Different additives can be added in varying amounts to either mitigate or intensify these aspects, as well as affect its drying conditions. This investigation is helping the National Aeronautics and Space Administration (NASA) and the U.S. Army to find a use for this highly renewable …


62nd Annual Rocky Mountain Conference On Magnetic Resonance Jul 2023

62nd Annual Rocky Mountain Conference On Magnetic Resonance

Rocky Mountain Conference on Magnetic Resonance

Final program, abstracts, and information about the 62nd annual meeting of the Rocky Mountain Conference on Magnetic Resonance, co-endorsed by the Colorado Section of the American Chemical Society and the Society for Applied Spectroscopy. Held in Sonesta Denver Downtown, Denver, Colorado, July 23-27, 2023.


Intrinsic Point Defects (Vacancies And Antisites) In Cdgep2 Crystals, Timothy D. Gustafson, Nancy C. Giles, Peter G. Schunemann, Kevin T. Zawilski, Kent L. Averett, Jonathan E. Slagle, Larry E. Halliburton Jun 2023

Intrinsic Point Defects (Vacancies And Antisites) In Cdgep2 Crystals, Timothy D. Gustafson, Nancy C. Giles, Peter G. Schunemann, Kevin T. Zawilski, Kent L. Averett, Jonathan E. Slagle, Larry E. Halliburton

Faculty Publications

Cadmium germanium diphosphide (CdGeP2) crystals, with versatile terahertz-generating properties, belong to the chalcopyrite family of nonlinear optical materials. Other widely investigated members of this family are ZnGeP2 and CdSiP2. The room-temperature absorption edge of CdGeP2 is near 1.72 eV (720 nm). Cadmium vacancies, phosphorous vacancies, and germanium-on-cadmium antisites are present in as-grown CdGeP2 crystals. These unintentional intrinsic point defects are best studied below room temperature with electron paramagnetic resonance (EPR) and optical absorption. Prior to exposure to light, the defects are in charge states that have no unpaired spins. Illuminating a CdGeP2 …


Thermal, Magnetic, And Electrical Properties Of Thin Films And Nanostructures: From Magnetic Insulators To Organic Thermoelectrics, Michael J. M. Roos Jun 2023

Thermal, Magnetic, And Electrical Properties Of Thin Films And Nanostructures: From Magnetic Insulators To Organic Thermoelectrics, Michael J. M. Roos

Electronic Theses and Dissertations

Modern fabrication and growth techniques allow for the development of increasingly smaller and more complex solid state structures, the characterization of which require highly specialized measurement platforms. In this dissertation I present the development of techniques and instrumentation used in magnetic, thermal, and electrical property measurements of thin films and nanostructures. The understanding of trapped-flux induced artifacts in SQUID magnetometry of large paramagnetic substrates allows for the resolution of increasingly small moments. Using these methods, the antiferromagnetic coupling of the interface between a Y3Fe5O12 film and Gd3Ga5O12substrate is quantitatively …


Effective Nanomembranes From Chitosan/Pva Blend Decorated Graphene Oxide With Gum Rosin And Silver Nanoparticles For Removal Of Heavy Metals And Microbes From Water Resources, Mohamed Morsy May 2023

Effective Nanomembranes From Chitosan/Pva Blend Decorated Graphene Oxide With Gum Rosin And Silver Nanoparticles For Removal Of Heavy Metals And Microbes From Water Resources, Mohamed Morsy

Nanotechnology Research Centre

No abstract provided.


Method Of Evanescently Coupling Whispering Gallery Mode Optical Resonators Using Liquids, Hengky Chandrahalim, Kyle T. Bodily May 2023

Method Of Evanescently Coupling Whispering Gallery Mode Optical Resonators Using Liquids, Hengky Chandrahalim, Kyle T. Bodily

AFIT Patents

The present invention relates to evanescently coupling whispering gallery mode optical resonators having a liquid coupling as well as methods of making and using same. The aforementioned evanescently coupling whispering gallery mode optical resonators having a liquid couplings provide increased tunability and sensing selectivity over current same. The aforementioned. Applicants’ method of making evanescent-wave coupled optical resonators can be achieved while having coupling gap dimensions that can be fabricated using standard photolithography. Thus economic, rapid, and mass production of coupled WGM resonators-based lasers, sensors, and signal processors for a broad range of applications can be realized.


Fabrication Of Black Phosphorus Terahertz Photoconductive Antennas, Nathan Tanner Sawyers May 2023

Fabrication Of Black Phosphorus Terahertz Photoconductive Antennas, Nathan Tanner Sawyers

Physics Undergraduate Honors Theses

Terahertz (THz) photoconductive antennas (PCAs) using 40nm thin-film flakes of black phosphorus (BP) and hexagonal boron nitride (hBN) have been shown computationally to be capable of THz emission comparable to those based on GaAs [2]. In this paper, I briefly describe the scientific and practical interest in THz emissions and explain what warrants research into black phosphorus as a photoconductive semiconductor in THz devices. Furthermore, I outline the basic principle of how these antennas work and mention alternative designs produced by other researchers in the past. Finally, I summarize the fabrication process of these antennas, as well as the measurements …


Assessment Of Bridge Pier Response To Fire, Vehicle Impact, And Air Blast, Chen Fang, Qusai Alomari, Daniel G. Linzell May 2023

Assessment Of Bridge Pier Response To Fire, Vehicle Impact, And Air Blast, Chen Fang, Qusai Alomari, Daniel G. Linzell

Department of Civil and Environmental Engineering: Dissertations, Theses, and Student Research

Highway bridges exposed to intentional or unintentional fire followed by combined vehicle impact and air blast are at risk of significant damage and, possibly, collapse. Limited studies examining the complex effects of these extreme demands on bridge support elements and parametrizing their response and damage are found in the open literature. Research that is presented is part of an ongoing numerical investigation examining round, multi-column, reinforced concrete (RC), bridge pier behavior subject to multi-hazard scenarios involving fire, vehicle impact, and air blast. Detailed nonlinear finite element analysis models of single columns and multi-column piers supported by a pile foundation system …


Machine Learning-Based Data And Model Driven Bayesian Uncertanity Quantification Of Inverse Problems For Suspended Non-Structural System, Zhiyuan Qin May 2023

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 …


Understanding And Tuning Magnetism In Van Der Waals Magnetic Compounds, Rabindra Basnet May 2023

Understanding And Tuning Magnetism In Van Der Waals Magnetic Compounds, Rabindra Basnet

Graduate Theses and Dissertations

The recently discovered two-dimensional (2D) magnetism has attracted intensive attention due to possible magnetic phenomenon arising from 2D magnetism and their promising potential for spintronics applications. The advances in 2D magnetism have motivated the study of layered magnetic materials, and further enhanced our ability to tune their magnetic properties. Among various layered magnets, tunable magnetism has been widely investigated in metal thiophosphates MPX3. It is a class of magnetic van der Waals (vdW) materials with antiferromagnetic ordering persisting down to atomically thin limit. Their magnetism originates from the localized moments due to 3d electrons in transition metal ions. So, their …


Nb3Sn Coating Of Twin Axis Cavity And Other Complex Srf Cavity Structures, Jayendrika Kumari Tiskumara May 2023

Nb3Sn Coating Of Twin Axis Cavity And Other Complex Srf Cavity Structures, Jayendrika Kumari Tiskumara

Physics Theses & Dissertations

In the field of Accelerator Science, for the low cost and increased quality factor, thin films coated niobium cavities are used in the modern SRF research. Within the potential substances, Nb3Sn has shown higher critical temperature than niobium. Here the tin vapor diffusion method is used as the preferred technique to coat niobium cavities. So far, only elliptical cavities have been coated with Nb3Sn and this technique has not yet been applied to cavities with complex geometries, which are also helpful in the accelerator science field. The Half-wave resonator could provide us data across frequencies of …


Measurements Of Magnetic Field Penetration Of Materials For Superconducting Radiofrequency Cavities, Iresha Harshani Senevirathne May 2023

Measurements Of Magnetic Field Penetration Of Materials For Superconducting Radiofrequency Cavities, Iresha Harshani Senevirathne

Physics Theses & Dissertations

Superconducting Radio Frequency (SRF) cavities used in particle accelerators are typically formed from or coated with superconducting materials. Currently high purity niobium is the material of choice for SRF cavities which have been optimized to operate near their theoretical field limits. This brings about the need for significant R&D efforts to develop next generation superconducting materials which could outperform Nb and keep up with the demands of new accelerator facilities. To achieve high quality factors and accelerating gradients, the cavity material should be able to remain in the superconducting Meissner state under high RF magnetic field without penetration of quantized …


Super P-Sulfur Cathodes For Quasi-Solid-State Lithium-Sulfur-Batteries., Milinda Bharatha Kalutara Koralalage May 2023

Super P-Sulfur Cathodes For Quasi-Solid-State Lithium-Sulfur-Batteries., Milinda Bharatha Kalutara Koralalage

Electronic Theses and Dissertations

Lithium-Sulfur (Li-S) batteries have become a promising candidate to meet the current energy storage demand, with its natural abundance of materials, high theoretical capacity of 1672 mAhg-1, high energy density of 2600 Whkg-1, low cost and lower environmental impact. Sulfide based solid state electrolytes (SSEs) have received greater attention due to their higher ionic conductivity, compatible interface with sulfur-based cathodes, and lower grain boundary resistance. However, the interface between SSEs and cathodes has become a challenge in all solid-state Li-S batteries due to the rigidity of the participating surfaces. A hybrid electrolyte containing SSE coupled with a small amount of …


Optical Fiber Tip Micro Anemometer, Jeremiah C. Williams, Hengky Chandrahalim Apr 2023

Optical Fiber Tip Micro Anemometer, Jeremiah C. Williams, Hengky Chandrahalim

AFIT Patents

A passive microscopic flow sensor includes a three-dimensional microscopic optical structure formed on a cleaved tip of an optical fiber. The three-dimensional microscopic optical structure includes a post attached off-center to and extending longitudinally from the cleaved tip of the optical fiber. A rotor of the three-dimensional microscopic optical structure is received for rotation on the post. The rotor has more than one blade. Each blade has a reflective undersurface that reflects a light signal back through the optical fiber when center aligned with the optical fiber, the blades of the rotor shaped to rotate at a rate related to …


Femtotesla Magnetometry And Nanoscale Imaging With Color Centers In Diamond, Yaser Silani Apr 2023

Femtotesla Magnetometry And Nanoscale Imaging With Color Centers In Diamond, Yaser Silani

Optical Science and Engineering ETDs

Intriguing photophysical properties of color centers in diamond make them ideal candidates for many applications from imaging and sensing to quantum networking. In the first part of this work, we have studied the silicon vacancy (SiV) centers in diamond for nanoscale imaging applications. We showed that these centers are promising fluorophores for Stimulated Emission Depletion (STED) microscopy, owing to their photostable, near-infrared emission and favorable photophysical properties. In the second part, we built a femtotesla Radio-Frequency (RF) magnetometer based on the diamond nitrogen vacancy (NV) centers and magnetic flux concentrators. We used this sensor to remotely detect Nuclear Quadrupole Resonance …


Characterizing Gesn Alloys By Sem/Eds And Photoluminescence Spectroscopy, Christopher M. Sutphin Mar 2023

Characterizing Gesn Alloys By Sem/Eds And Photoluminescence Spectroscopy, Christopher M. Sutphin

Theses and Dissertations

Germanium tin (GeSn) alloys are being studied as potential transition metal (Group IV) photoelectric semiconductors or optical detectors. GeSn alloys could be employed as an optically active material within a computer. Compared to current technologies, a direct band gap GeSn alloy can be engineered to operate with higher thermal stability and efficiency. The GeSn alloy studied was composed of Ge and Si substrates with various Sn percentages grown using remote plasma-enhanced chemical vapor deposition (RPECVD). Photoluminescence spectroscopy (PL) techniques were initially used to determine the GeSn properties, including the band gap. The Ge91.2Sn8.8 PL spectra suggested the …


Description Of Reaction And Vibrational Energetics Of Co2-Nh3interaction Using Quantum Computing Algorithms, Manh Tien Nguyen, Yueh-Lin Lee, Dominic Alfonso, Qing Shao, Yuhua Duan Mar 2023

Description Of Reaction And Vibrational Energetics Of Co2-Nh3interaction Using Quantum Computing Algorithms, Manh Tien Nguyen, Yueh-Lin Lee, Dominic Alfonso, Qing Shao, Yuhua Duan

Markey Cancer Center Faculty Publications

CO2 capture is critical to solving global warming. Amine-based solvents are extensively used to chemically absorb CO2. Thus, it is crucial to study the chemical absorption of CO2 by amine-based solvents to better understand and optimize CO2 capture processes. Here, we use quantum computing algorithms to quantify molecular vibrational energies and reaction pathways between CO2 and a simplified amine-based solvent model—NH3. Molecular vibrational properties are important to understanding kinetics of reactions. However, the molecule size correlates with the strength of anharmonicity effect on vibrational properties, which can be challenging to address using classical computing. Quantum computing can help enhance molecular …


Architecture Of Heptagonal Metallo-Macrocycles Via Embedding Metal Nodes Into Its Rigid Backbone, A.M.Shashika D. Wijerathna, He Zhao, Qiangqiang Dong, Qixia Bai, Zhiyuan Jiang, Jie Yuan, Jun Wang, Mingzhao Chen, Markus Zirnheld, Rockwell T. Li, Yuan Zhang, Yiming Li, Pingshan Wang Jan 2023

Architecture Of Heptagonal Metallo-Macrocycles Via Embedding Metal Nodes Into Its Rigid Backbone, A.M.Shashika D. Wijerathna, He Zhao, Qiangqiang Dong, Qixia Bai, Zhiyuan Jiang, Jie Yuan, Jun Wang, Mingzhao Chen, Markus Zirnheld, Rockwell T. Li, Yuan Zhang, Yiming Li, Pingshan Wang

College of Sciences Posters

Metal-organic macrocycles have received increasing attention not only due to their versatile applications such as molecular recognition, compounds encapsulation, anti-bacteria and others, but also for their important role in the study of structure-property relationship at nano scale. However, most of the constructions utilize benzene ring as the backbone, which restricts the ligand arm angle in the range of 60, 120 and 180 degrees. Thus, the topologies of most metallo-macrocycles are limited as triangles and hexagons, and explorations of using other backbones with large angles and the construction of metallo-macrocycles with more than six edges are very rare.

In this study, …


Fabrication And Optical Properties Of Two-Dimensional Transition Metal Dichalcogenides, Manpreet Boora Jan 2023

Fabrication And Optical Properties Of Two-Dimensional Transition Metal Dichalcogenides, Manpreet Boora

Dissertations, Master's Theses and Master's Reports

Two-dimensional layered materials such as graphene and transition metal dichalcogenides have gained a lot of attention because of their distinctive chemical, optical, and electronic properties. Transition metal dichalcogenides can have a tunable bandgap in the range of 1 − 3 eV (visible), which enables their applications in ultrathin field effect transistors, photovoltaics, sensors, and optoelectronic devices. They exhibit an indirect-to-direct band gap transition when thinned down from bulk to a single layer. They show strong photoluminescence, electron–photon interaction, valley pseudospin, nonlinear optical response, and lack of dangling bonds. Many exotic phenomena appear when materials are thinned to nanoscale size because …