Materials Science and Engineering Commons^™

Understanding Gas Sorption Mechanisms In Metal–Organic Materials Via Computational Experimentation, Katherine A. Forrest

USF Tampa Graduate Theses and Dissertations

Metal–organic materials (MOMs), a type of porous crystalline structure composed of organic ligands jointed with metal ions, have captured the interest of scientists as potentially useful in gas sorption applications. Some of the most crucial avenues of investigation are in H2 storage (for use as a clean burning fuel source) and CO2 capture and sequestration (to remove the greenhouse gas from the environment).

A major advantage of MOMs for such applications is their high variability in terms of physical dimensions and chemical moieties, based on composition and synthesis conditions, making them potentially customizable for specific application if necessary structural characteristics …

Comparing Laser Diffraction And Optical Microscopy For Characterizing Superabsorbent Polymer Particle Morphology, Size, And Swelling Capacity, Cole R. Davis, Stacey L. Kelly, Kendra Erk

School of Materials Engineering Faculty Publications

In this study, we determined the accuracy and practicality of using optical microscopy (OM) and laser diffraction (LD) to characterize hydrogel particle morphology, size, and swelling capacity (Q). Inverse-suspension-polymerized polyacrylamide particles were used as a model system. OM and LD showed that the average particle diameter varied with the mixing speed during synthesis for the dry (10–120 lm) and hydrated (34–240 lm) particles. The LD volume and number mean diameters showed that a few large particles were responsible for the majority of the water absorption. Excess water present in the gravimetric swelling measurements led to larger Qs (8.2 6 0.37 …

Friction Stir Welding Manufacturing Advancement By On-Line High Temperature Phased Array Ultrasonic Testing And Correlation Of Process Parameters To Joint Quality, Daniel James Huggett

LSU Doctoral Dissertations

Welding, a manufacturing process for joining, is widely employed in aerospace, aeronautical, maritime, nuclear, and automotive industries. Optimizing these techniques are paramount to continue the development of technologically advanced structures and vehicles. In this work, the manufacturing technique of friction stir welding (FSW) with aluminum alloy (AA) 2219-T87 is investigated to improve understanding of the process and advance manufacturing efficiency. AAs are widely employed in aerospace applications due to their notable strength and ductility. The extension of good strength and ductility to cryogenic temperatures make AAs suitable for rocket oxidizer and fuel tankage. AA-2219, a descendent of the original duralumin …

High Temperature Magneto-Structural Transition In Van Der Waals-Layered -Mocl3, Michael Mcguire, Jiaqiang Yan, Paula Lampen-Kelley, Andrew May, Valentino Cooper, Lucas Lindsay, Alexander Puretzky, Liangbo Liang, Santosh Kc, Ercan Cakmak, Stuart Calder, Brian Sales

Faculty Publications

The crystallographic and magnetic properties of the cleavable 4d3 transition metal compound α−MoCl3 are reported, with a focus on the behavior above room temperature. Crystals were grown by chemical vapor transport and characterized using temperature dependent x-ray diffraction, Raman spectroscopy, and magnetization measurements. A structural phase transition occurs near 585 K, at which the Mo-Mo dimers present at room temperature are broken. A nearly regular honeycomb net of Mo is observed above the transition, and an optical phonon associated with the dimerization instability is identified in the Raman data and in first-principles calculations. The crystals are diamagnetic at room temperature …

Computational Prediction Of Conductivities Of Disk-Shaped Particulate Composites, Jian Qiu

Electronic Theses and Dissertations

The effective conductivities are determined for randomly oriented disk-shaped particles using an efficient computational algorithm based on the finite element method. The pairwise intersection criteria of disks are developed using a set of vector operations. An element partition scheme has been implemented to connect the elements on different disks across the lines of intersection. The computed conductivity is expressed as a function of the density and the size of the circular disks or elliptical plates. It is further expressed in a power-law form with the key parameters determined from curve fittings. The particle number and the trial number of simulations …

Study Of Defect Coalescence In Heterogeneous Material Systems Using Broad Band Dielectric Spectroscopy., Vamsee Vadlamudi, Muthu Ram Prabhu Elenchezhian, Priyanshu Kumar Banerjee, Rassel Raihan, Kenneth Reifsnider

Institute of Predictive Performance Methodologies (IPPM-UTARI)-Archive

Composite materials are essential for many modern applications, including airplanes and cars, energy conversion and storage devices, medical prosthetics, and civil structures. Detecting the initiation, growth, accumulation, and coalescence of micro-damage in these heterogeneous materials and predicting the onset of component failure using conformal Broadband Dielectric Spectroscopy (BbDS) is a promising area of ongoing research. Recently, the authors have developed the critical path concept and Heterogeneous fracture mechanics concept that depicts the effect of defect nucleation, growth, coalescence, and fracture plane development and correlation of these damage mechanisms to change in dielectric response respectively. Current research applies those concepts to …

Superconductivity At Т≈200 K In Bismuth Cuprates Synthesized Using Solar Energy, J. Chigvinadze, Juana Acrivos, S. Ashimov, D. Gulamova, G. Donadze

Faculty Publications, Chemistry

When investigating low-frequency (0.1 Hz) oscillations of multiphase high-temperature cuprate superconductors (HTCS) Bi1,7Pb0,3Sr2Ca(n-1)CunOy (n=2-30), a wide attenuation peak (ΔT~100 К) with a maximum at Т≈200 К was detected. This peak was particularly pronounced in field cooling (FC) experiments, i.e. after abrupt cooling of the sample in the external magnetic field at the temperature Т<Тс with subsequent slow warming up to room temperature with invariance of the applied field. The attenuation peak height depended on the preliminaryorientation (before cooling) of the samples θ in the measured permanent magnetic field Н. On the one hand, it is well known that, after the FC procedure and subsequent slow warming up, at the temperatures close to the critical temperature Тс, the attenuation peak associated with “melting” of the Abrikosov frozen vortex structure and its disappearance at Т >Тс is detected in monophase samples. At the same time, in most multiphase bismuth HTCS samples, synthesized using solar energy and superfast quenching of the melt, the attenuation peak with the maximum at Т≈200 К was observed.Depending on the conditions of synthesis, the attenuation peak could …

Special Issue On Supercapacitors, Xiao-Gang Zhang

Journal of Electrochemistry

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Strategies To Enhance Energy Density For Supercapacitors, Jun-Wei Lang, Xu Zhang, Ru-Tao Wang, Xing-Bin Yan

Journal of Electrochemistry

The biggest advantage of supercapacitor lies in not only the excellent pulse and fast charging-discharging performance, but also the characteristics of long cycle life and wide operating temperature window with no pollution. However, the energy density of supercapacitor is low. In this paper, the working principle, the development status, defects and improvement method of supercapacitors are introduced. Based on the research workes of the supercapacitors with high energy density in our group, combined with the literature reports in recent years, the strategies to promote the energy density of supercarpacitors will be focused. The strategies for the enhancement of energy density …

Porous Carbon Materials Produced By Koh Activation For Supercapacitor Electrodes, Jiang-Lin Ye, Yan-Wu Zhu

Journal of Electrochemistry

Porous carbon materials with high specific surface area and excellent conductivity have wide applications in supercapacitor electrodes. Much effort has been made to synthesize and tailor the microstructures of porous carbon materials via various activation procedures (physical and chemical activations). In particular, the chemical activation using potassium hydroxide (KOH) as an activating reagent is promising because of the well-defined micropore size distribution and ultrahigh specific surface area up to 3000 m²·g^-1 of the resulting porous carbons. Based mainly on the previous works taken by the authors and collaborators in the field, we have summarized the activation mechanism …

Recent Advances On Carbon And Transition Metallic Compound Electrodes For High-Performance Supercapacitors, Dun Lin, Xi-Yue Zhang, Yin-Xiang Zeng, Ming-Hao Yu, Xi-Hong Lu, Ye-Xiang Tong

Journal of Electrochemistry

Supercapacitors (SCs) have stimulated intensive interests for their promising applications in electric vehicles and portable electronics, etc. Electrode material is the most important key component of SCs, which vastly determines the performance of SCs. Carbon and transition metallic compound materials have attracted considerable attention and been widely explored as electrode materials. However, the insufficient capacitance of carbon materials and unsatisfactory conductivity and cyclic stability of transition metallic compounds severely limit their implementation as robust SC electrodes. Herein, we highlight our recent efforts to boost the capacitive performance of carbon and metal oxide/nitride electrodes by rationally structural and componential design. The …

Lithium Ion Hybrid Capacitor With High Energy Density, Xian-Zhong Sun, Xiong Zhang, Kai Wang, Yan-Wei Ma

Journal of Electrochemistry

Lithium ion hybrid capacitors are electrochemical energy storage devices combining the advantages of both Li-ion battery and electrochemical capacitor. They can be extensively used in many fields. However, the commercialization of lithium ion hybrid capacitor has been encountered several problems, e.g., the device structure design, the screening of materials, the pre-lithiation process, and the interface between electrolyte and electrode, etc. This review summarizes the recent research advances in lithium ion hybrid capacitor with high energy density, including the selection of the active materials in cathode/anode and the separator, the pre-lithiation method using the three-electrode structure, the high- and low-temperature performances, …

Template Induced Fabrication Of Nitrogen Doped Carbon Sheets As Electrode Materials In Supercapacitors, Tao Huang, Guang-Zhi Tao, Chong-Qing Yang, Deng Lu, Lie Ma, Dong-Qing Wu

Journal of Electrochemistry

Due to the good electrical conductivity, high specific surface area, and excellent chemical/mechanical stability, carbon nanomaterials with two-dimensional morphology have gradually become the hot topic of the research on supercapacitors. Herein, we report for the first time the fabrication of nitrogen doped carbon sheets (NCSs). In our approach, the sheet-like magnisum aluminum (MgAl) layered double hydroxide was used as the hard template, which was mixed with o-phenylene diamine and iron chloride. The following thermal treatment could render the polymerization and carbonization of o-phenylene diamine. The NCSs with ordered hexagonal architectures were formed by final etching process of the thermally treated …

Preparation And Characterization Of Cellulose Acetate-Based Separator For Lithium-Ion Batteries, Hua-Feng Luo, Yuan-Dong Qiao

Journal of Electrochemistry

To improve the electrolyte wettability and thermal resistance of separators used for lithium-ion battery, a novel cellulose acetate (CA)-based separator is facilely prepared by non-solvent induced phase separation (NIPS) wet-process and investigated in lithium-ion batteries. Systematical investigations including morphological characterization, electrolyte wettability and thermal resistance testing were carried out. The results demonstrated that the CA-based separator exhibited well developed three-dimensional porous structures with porosity up to 65%, which is 1.5 times higher than that of PE separator. The CA separator also showed excellent electrolyte uptake (285%) and thermal stability at 150 ^oC for 30 min. Compared with the commercial …

Development Of Novel N-Isopropylacrylamide (Nipaam) Based Hydrogels With Varying Content Of Chrysin Multiacrylate, Shuo Tang, Martha Floy, Rohit Bhandari, Thomas D. Dziubla, J. Zach Hilt

Chemical and Materials Engineering Faculty Publications

A series of novel temperature responsive hydrogels were synthesized by free radical polymerization with varying content of chrysin multiacrylate (ChryMA). The goal was to study the impact of this novel polyphenolic-based multiacrylate on the properties of N-isopropylacrylamide (NIPAAm) hydrogels. The temperature responsive behavior of the copolymerized gels was characterized by swelling studies, and their lower critical solution temperature (LCST) was characterized through differential scanning calorimetry (DSC). It was shown that the incorporation of ChryMA decreased the swelling ratios of the hydrogels and shifted their LCSTs to a lower temperature. Gels with different ChryMA content showed different levels of response to …

Detection Of Methylation On Dsdna Using Nanopores In Mos2 Membrane, David Estrada

Materials Science and Engineering Faculty Publications and Presentations

Methylation at the 5-carbon position of the cytosine nucleotide base in DNA has been shown to be a reliable diagnostic biomarker for carcinogenesis. Early detection of methylation and intervention could drastically increase the effectiveness of therapy and reduce the cancer mortality rate. Current methods for detecting methylation involve bisulfite genomic sequencing, which are cumbersome and demand a large sample size of bodily fluids to yield accurate results. Hence, more efficient and cost effective methods are desired. Based on our previous work, we present a novel nanopore-based assay using a nanopore in a MoS₂ membrane, and the methyl-binding protein (MBP), …

Investigation Of Photo-Responsive Titania Surfaces, Evan Hyden, Matthew J. Beck

Commonwealth Computational Summit

Titania (TiO₂) is an oxide commonly used for photocatalysis. This proclivity to form free radicals when exposed to light has also prompted interest in applying porous TiO₂ as a reactive/responsive membrane. Surfaces of both main polymorphs of TiO₂ (especially rutile {110} and anatase {101}) have been shown to be stable and photo-active.

Polyacrylic acid (PAA) is a molecule of interest as changes in pH can cause the molecule to contract or expand, due to changes in the charge distribution relating to the carboxyl group. Due to TiO₂’s ability to generate photocarriers, we hypothesize that …

Computational Materials Characterization, Discovery, And Design With High Performance Computing, Qunfei Zhou, Xiaotao Liu, Tyler Maxwell, Thomas John Balk, Matthew J. Beck

Commonwealth Computational Summit

No abstract provided.

Spontaneous Jumping, Bouncing And Trampolining Of Hydrogel Drops On A Heated Plate, Jonathan T. Pham, Maxime Paven, Sanghyuk Wooh, Tadashi Kajiya, Hans-Jürgen Butt, Doris Vollmer

Chemical and Materials Engineering Faculty Publications

The contact between liquid drops and hot solid surfaces is of practical importance for industrial processes, such as thermal spraying and spray cooling. The contact and bouncing of solid spheres is also an important event encountered in ball milling, powder processing, and everyday activities, such as ball sports. Using high speed video microscopy, we demonstrate that hydrogel drops, initially at rest on a surface, spontaneously jump upon rapid heating and continue to bounce with increasing amplitudes. Jumping is governed by the surface wettability, surface temperature, hydrogel elasticity, and adhesion. A combination of low-adhesion impact behavior and fast water vapor formation …

Thermodynamics Of Concentrated Solid Solution Alloys, Michael C. Gao, Chuan Zhang, Pan Gao, Fan Zhang, Lizhi Ouyang, Michael Widom, Jeffrey A. Hawk

Mathematical Sciences Faculty Research

This paper reviews the three main approaches for predicting the formation of concentrated solid solution alloys (CSSA) and for modeling their thermodynamic properties, in particular, utilizing the methodologies of empirical thermo-physical parameters, CALPHAD method, and first-principles calculations combined with hybrid Monte Carlo/Molecular Dynamics (MC/MD) simulations. In order to speed up CSSA development, a variety of empirical parameters based on Hume-Rothery rules have been developed. Herein, these parameters have been systematically and critically evaluated for their efficiency in predicting solid solution formation. The phase stability of representative CSSA systems is then illustrated from the perspectives of phase diagrams and nucleation driving …

Computational Modeling Of High-Entropy Alloys: Structures, Thermodynamics And Elasticity, Michael C. Gao, Pan Gao, Jeffrey A. Hawk, Lizhi Ouyang, David E. Alman, Mike Widom

Mathematical Sciences Faculty Research

This article provides a short review on computational modeling on the formation, thermodynamics, and elasticity of single-phase high-entropy alloys (HEAs). Hundreds of predicted single-phase HEAs were re-examined using various empirical thermo-physical parameters. Potential BCC HEAs (CrMoNbTaTiVW, CrMoNbReTaTiVW, and CrFeMoNbReRuTaVW) were suggested based on CALPHAD modeling. The calculated vibrational entropies of mixing are positive for FCC CoCrFeNi, negative for BCC MoNbTaW, and near-zero for HCP CoOsReRu. The total entropies of mixing were observed to trend in descending order: CoCrFeNi > CoOsReRu > MoNbTaW. Calculated lattice parameters agree extremely well with averaged values estimated from the rule of mixtures (ROM) if the same crystal …

Height Transitions, Shape Evolution, And Coarsening Of Equilibrating Quantum Nanoislands, Mikhail Khenner

Mathematics Faculty Publications

No abstract provided.

Note On The Rate And Energy Efficiency Limits For Additive Manufacturing, Timothy Gutowski, Sheng Jiang, Daniel Cooper, Gero Corman, Michael Hausmann, Jan-Anders Manson, Timo Schudeleit, Konrad Wegener, Matias Sabelle, Jorge Ramos-Grez, Dusan P. Sekulic

Mechanical Engineering Faculty Publications

We review the process rates and energy intensities of various additive processing technologies and focus on recent progress in improving these metrics for laser powder bed fusion processing of metals, and filament and pellet extrusion processing of polymers and composites. Over the last decade, observed progress in raw build rates has been quite substantial, with laser metal processes improving by about 1 order of magnitude, and polymer extrusion processes by more than 2 orders of magnitude. We develop simple heat transfer models that explain these improvements, point to other possible strategies for improvement, and highlight rate limits. We observe a …

Cu2znsn(S1-Xsex)4 Solar Cell Fabrication And Characterization, Weiwei Sun

Theses and Dissertations

Cu2ZnSn(S1-xSex)4 (CZTSSe) is a kesterite material with similar properties to CuInxGa1-xS2 (CIGS) but less expensive element contained. A significant progress has been made in terms of CZTSSe in solar cell applications. Despite its energy conversion efficiency of 12.6% has been achieved by IBM using solution processes, further research and understanding of the materials is still needed in order to improve the solar cell performance of CZTSSe. In this study, we use a facile chemical route to fabricating CZTSSe thin-film solar cells by spin-coating followed by selenization process. An environmentally friendly non-toxic solution of highly soluble, inexpensive, and commercially available precursors …

Optimization Of The Front End Of Cdte Solar Cells, Yunfei Chen

Dissertations

The front end of CdTe solar cells consists of two layers: a transparent conducting oxide (TCO) layer and a window layer. New wider band gap materials, ZnMgO are being used to replace CdS as the window layer for the purpose of removing blue loss. For ZnMgO, three important parameters, including the atomic Mg content (x), thickness (t), and doping concentration (n) can play important roles on the performance of CdTe solar cells. In this dissertation, systematic simulation, by solar cell capacitance simulator (SCAPS), and experiments are used to investigate the influences of these …

Nano/Submicro-Structured Iron Cobalt Oxides Based Materials For Energy Storage Application, Hongyan Gao

Masters Theses & Specialist Projects

Supercapacitors, as promising energy storage devices, have been of interest for their long lifespan compared to secondary batteries, high capacitance and excellent reliability compared to conventional dielectric capacitors. Transition metal oxides can be applied as the electrode materials for pseudocapacitors and offer a much higher specific capacitance. Co3O4 is one of the most investigated transition metal oxides for supercapacitor. Besides simple monometallic oxides, bimetallic transition oxides have recently drawn growing attention in electrochemical energy storage. They present many unique properties such as achievable oxidation states, high electrical conductivities because of the coexistence of two different cations in a single crystal …

Optimization Of The Hot Embossing Parameters And Sintering Characterization For Alumina/Berea Sandstone Ceramics, Justin F. Robbins

Faculty Publications

The purpose of this study is to investigate the process of hot embossing on alumina based ceramics as a cost-efficient procedure for manufacturing microfluidic testing components. Alumina ceramics were used as an exploratory phase for the final objective of the project, manufacturing of Berea sandstone based ceramic samples. These testing components are vital to the growth of various fields ranging from the retrieval of oil and natural gas to studying the water purification process of aquifers. Previous research has shown potential in using hot embossing on Alumina based ceramics; however, complications with extrusion and micro-structure quality were observed. For this …

Predicting Adhesive Bond Performance Based On Initial Dielectric Properties, Priyanshu Kumar Banerjee, Muthu Ram Prabhu Elenchezhian, Vamsee Vadlamudi, Rassel Raihan, Kenneth Reifsnider

Institute of Predictive Performance Methodologies (IPPM-UTARI)-Archive

This paper will focus on an approach to study the mechanical as well as the dielectric properties of an adhesive bond. The dielectric testing is done by using Broadband Dielectric Spectroscopy (BbDS), wherein the dielectric characteristics of the material are analyzed in a wide frequency spectrum. The data obtained by this technique are used to demonstrate the charge transport, the combined dipolar fluctuation, and the effects of polarization occurring between the boundaries of materials. The continuous modifications of the dielectric spectra are due to the changes in the electrical and structural interactions between the particles, shapes, and orientations of the …

Tuning Properties Of Poly(Ethylene Glycol)-Block-Poly(Simvastatin) Copolymers Synthesized Via Triazabicyclodecene, Theodora A. Asafo-Adjei, Thomas D. Dziubla, David A. Puleo

Biomedical Engineering Faculty Publications

Simvastatin was polymerized into copolymers to better control drug loading and release for therapeutic delivery. When using the conventional stannous octoate catalyst in ring-opening polymerization (ROP), reaction temperatures ≥ 200 °C were required, which promoted uncontrollable and undesirable side reactions. Triazabicyclodecene (TBD), a highly reactive guanidine base organocatalyst, was used as an alternative to polymerize simvastatin. Polymerization was achieved at 150 °C using 5 kDa methyl-terminated poly(ethylene glycol) (mPEG) as the initiator. ROP reactions with 2 kDa or 550 Da mPEG initiators were also successful using TBD at 150 °C instead of stannous octoate, which required a higher reaction temperature. …

Use Of A Novel Infrared Wavelength-Tunable Laser Mueller-Matrix Polarimetric Scatterometer To Measure Nanostructured Optical Materials, Jason C. Vap, Stephen E. Nauyoks, Michael R. Benson, Michael A. Marciniak

Faculty Publications

Nanostructured optical materials, for example, metamaterials, have unique spectral, directional, and polarimetric properties. Samples designed and fabricated for infrared (IR) wavelengths have been characterized using broadband instruments to measure specular polarimetric transmittance or reflectance as in ellipsometry or integrated hemisphere transmittance or reflectance. We have developed a wavelength-tunable IR Mueller-matrix (Mm) polarimetric scatterometer which uses tunable external-cavity quantum-cascade lasers (EC-QCLs) to tune onto and off of the narrowband spectral resonances of nanostructured optical materials and performed full polarimeteric and directional evaluation to more fully characterize their behavior. Using a series of EC-QCLs, the instrument is tunable over 4.37-6.54 μm wavelengths …