Materials Chemistry Commons^™

Nanoengineered Materials For Energy Conversion & Storage Applications: A Density Functional Theory Study, Ahmed Biby

Theses and Dissertations

The conventional approach for the development of novel materials has become long relative to the desired product development cycle. Thus, the sluggish pace of the development of materials within the conventional approach hinders the rapid transformation of the scientific outcomes into useful technological products. To this end, the field of hierarchical materials informatics evolved to bridge this gap. In this field, the multiscale material internal structure is considered the starting point and the core of this approach. This being said, the density functional theory (DFT) was used to generate useful materials data for the advancement of the hierarchical materials data-bases …

Numerical Reconstruction Of Spalled Particle Trajectories In An Arc-Jet Environment, Raghava S. C. Davuluri, Sean C. C. Bailey, Kaveh A. Tagavi, Alexandre Martin

Mechanical Engineering Faculty Publications

To evaluate the effects of spallation on ablative material, it is necessary to evaluate the mass loss. To do so, a Lagrangian particle trajectory code is used to reconstruct trajectories that match the experimental data for all kinematic parameters. The results from spallation experiments conducted at the NASA HYMETS facility over a wedge sample were used. A data-driven adaptive methodology was used to adapts the ejection parameters until the numerical trajectory matches the experimental data. The preliminary reconstruction results show that the size of the particles seemed to be correlated with the location of the ejection event. The size of …

Toward Understanding Large Deflection Bending Of 3d Printed Ninjaflex®, Lucas K. Gallup, Mohamed Trabia, Brendan O’Toole, Youssef Fahmy

College of Engineering Faculty Research

NinjaFlex® is a thermoplastic polyurethane filament that is primarily used for 3D printing. Aside from its low cost and availability, this material is highly flexible, durable, and has a low coefficient of friction. While NinjaFlex® was introduced approximately two decades ago, a comprehensive understanding of the filament’s mechanical behavior, especially in the context of the effect of 3D printing, is still lacking. The goal of this research is to gain a better understanding of the behavior of 3D printed NinjaFlex® specimens when subjected to bending loads that cause large deflection. A series of experiments were conducted to test the bending …

Multi-Level Analysis Of Atomic Layer Deposition Barrier Coatings On Additively Manufactured Plastics For High Vacuum Applications, Nupur Bihari

Dissertations, Master's Theses and Master's Reports

While hardware innovations in micro/nano electronics and photonics are heavily patented, the rise of the open-source movement has significantly shifted focus to the importance of obtaining low-cost, functional and easily modifiable research equipment. This thesis provides a foundation of open source development of equipment to aid in the micro/nano electronics and photonics fields.

First, the massive acceptance of the open source Arduino microcontroller has aided in the development of control systems with a wide variety of uses. Here it is used for the development of an open-source dual axis gimbal system. This system is used to characterize optoelectronic properties of …

Molecular Recognition Of Pet Depolymerization Products And Beta-Cyclodextrin, Thomas Palisin

Williams Honors College, Honors Research Projects

Using molecular recognition techniques to determine the binding constant of the host-guest relationships of the depolymerization products of polyethylene terephthalate (PET) and cyclodextrin species. The main method of data collection used was florescence spectroscopy. Using a titration method and measuring the florescence intensity, a nonlinear regression was used to determine the binding constant.

Effect Of Heat Treatment On Microstructure And Hardness Of A Worn Rail Repaired Using Laser Powder Deposition, Ershad Mortazavian, Zhiyong Wang, Hualiang Teng

Mechanical Engineering Faculty Research

The frequent replacement of worn rails on tracks brings an immense economic burden on the railroad industry, and also causes significant interruptions to railroad operation. Restoration of worn rails via laser powder deposition (LPD) can considerably reduce the associated maintenance costs. This study was focused on the use of LPD to repair the worn profile of a standard U.S. rail. The microstructure of the 304L stainless steel deposits with a minimum hardness of 85 HRB was composed of austenite, δ-ferrite, and sigma. Micropores were dispersed throughout the deposit, and microcracks were found at the rail-deposition interface. The pearlitic rail substrate …

Valorization Of Xylan In Agroforestry Waste Streams, Harrison Appiah

Graduate Theses, Dissertations, and Problem Reports (ETD)

Valorization of Xylan in Agroforestry Waste Streams.

Harrison Appiah

Microwave-assisted deep eutectic solvent and gamma-valerolactone metallic chloride catalyzed conversion of xylan to furfural were investigated using a 2x3 factorial experimental design at two levels of percent microwave power, reaction time, and catalyst concentration. The levels of each factor studied were (20%, 60% microwave power, 2, 4 minutes, and 10, 20mg) respectively. The effect of three metallic chloride catalysts (LiCl, FeCl3.6H20, CuCl2) on the conversion of xylan to furfural was also investigated. The gamma-valerolactone-ferric chloride sent system exhibited the highest mean yield of furfural (56.50%). The next highest furfural yield of …

Development Of Synthetic Coal Char Simulant For Microwave Conversion Studies: A Computationally-Driven Approach, Kevin A. Hager

Graduate Theses, Dissertations, and Problem Reports (ETD)

Recent experimental demonstration of new reaction windows for coal char/methane reactions that are less energy-intensive, provides innovation for modular reactors. However, the correlation of the exact mechanism for the enhancement of these reaction windows is not certain. This study investigates the simplification of these experimental studies by developing a well-characterized coal char simulant. The approach involves using a computational approach to screen macroscopic composition to replicate the dielectric and compositional response of actual char. This study is focused on PRB coal char. A discrete element method (DEM) technique was used to simulate the packing of coal chars to give the …

In Depth Characterisation Of The Biomolecular Coronas Of Polymer Coated Inorganic Nanoparticles With Differential Centrifugal Sedimentation, André Perez-Potti, Hender Lopez, Beatriz Pelaz, Abuelmagd Abdelmonem, Mahmoud G. Soliman, Ingmar Schoen, Philip M. Kelly, Kenneth A. Dawson, Wolfgang J. Parak, Zeljka Krpetic, Marco P. Monopoli

Articles

Advances in nanofabrication methods have enabled the tailoring of new strategies towards the controlled production of nanoparticles with attractive applications in healthcare. In many cases, their characterisation remains a big challenge, particularly for small-sized functional nanoparticles of 5 nm diameter or smaller, where current particle sizing techniques struggle to provide the required sensitivity and accuracy. There is a clear need for the development of new reliable characterisation approaches for the physico-chemical characterisation of nanoparticles with significant accuracy, particularly for the analysis of the particles in the presence of complex biological fluids. Herein, we show that the Differential Centrifugal Sedimentation can …

Treated Hfo2 Based Rram Devices With Ru, Tan, Tin As Top Electrode For In-Memory Computing Hardware, Yuvraj Dineshkumar Patel

Theses

The scalability and power efficiency of the conventional CMOS technology is steadily coming to a halt due to increasing problems and challenges in fabrication technology. Many non-volatile memory devices have emerged recently to meet the scaling challenges. Memory devices such as RRAMs or ReRAM (Resistive Random-Access Memory) have proved to be a promising candidate for analog in memory computing applications related to inference and learning in artificial intelligence. A RRAM cell has a MIM (Metal insulator metal) structure that exhibits reversible resistive switching on application of positive or negative voltage. But detailed studies on the power consumption, repeatability and retention …

Core-Shell Structured Ru@Ptru Nanoflower Electrocatalysts Toward Alkaline Hydrogen Evolution Reaction, Xue-Liang Wang, Yuan-Yuan Cong, Chen-Xi Qiu, Sheng-Jie Wang, Jia-Qi Qin, Yu-Jiang Song

Journal of Electrochemistry

Water electrolysis for hydrogen production is beneficial for solving the problem of energy crisis and environmental issues. It is necessary to study highly active and cost-effective catalysts toward hydrogen evolution reaction (HER) to reduce the consumption of noble metals. Herein, we report the synthesis of core-shell structured Ru@Pt_0.24Ru nanoflowers electrocatalyst by stepwise reduction of Ru and Pt precursors in the mixture of oleylamine and benzyl alcohol at 160 ^oC. The average diameter of the resultant Ru@Pt_0.24Ru was 16.5±4.0 nm with a bulk atomic ratio between Pt and Ru of 0.24:1 and a surface ratio of …

Numerical Simulations Of Current And Temperature Distribution Of Symmetrical Double-Cathode Solid Oxide Fuel Cell Stacks Based On The Theory Of Electric-Chemical-Thermal Coupling, Cheng-Rong Yu, Jian-Guo Zhu, Cong-Ying Jiang, Yu-Chen Gu, Ye-Xin Zhou, Zhuo-Bin Li, Rong-Min Wu, Zheng Zhong, Wan-Bing Guan

Journal of Electrochemistry

Solid oxide fuel cell (SOFC) is a high-efficient clean conversion device for future energy management. Because of the low antioxidant reduction ability and complex thermal stress, the structure of traditional asymmetrical thin anode-supported planar SOFC is easily to be broken under stack operating conditions. To overcome these defects, a new complete symmetrical SOFC based on double-sided cathodes was developed. To study the influences of gas flow direction and current collection mode on the cell performance inside stack, a numerical model was established by finite element method based on the theory of electro-thermo-chemo multiphysical coupling. By applying this model, the molar …

Effect Of 18-Crown-6 Additive On Chromium Electrodeposition In Ionic Liquid, Yi-Jie Wang, Dong-Fang Niu, Xin-Sheng Zhang

Journal of Electrochemistry

Trivalent chromium ion (Cr³⁺) is used for electrodeposition due to its low toxicity. Electrodeposition in ionic liquids can greatly solve for hydrogen evolution problem. However,as a widely used Cr(III) precursor, chromium chloride hydrate (CrCl₃·6H₂O), still contains water. In the presence of water, Cr³⁺ will form a complex coordination structure with water molecules ([Cr(H₂O)₆]³⁺), which is a stable octahedral structure and is difficult to be directly reduced to chromium metal. Therefore, coordination agents should be added into the bath. In this work, the effect of 18-Crown-6 additive on …

Degradation And Thermal Characteristics Of Lini0.8Co0.15Al0.05O2/Graphite Lithium Ion Battery After Different State Of Charge Ranges Cycling, Cun Wang, Wei-Jiang Zhang, Teng-Fei He, Bo Lei, You-Jie Shi, Yao-Dong Zheng, Wei-Lin Luo, Fang-Ming Jiang

Journal of Electrochemistry

The LiNi_0.8Co_0.15Al_0.05O₂ (NCA) cathode exhibits high energy density and large reversible capacity, which plays an essential role in the field of electric vehicles (EVs). However, low capacity retention and poor thermal stability limit its application. Few literatures are found for the capacity degradation mechanism of NCA/graphite batteries at home and abroad. The different state of charge (SOC) ranges cycle degradation behaviors of 18650-type NCA/graphite (2.4 Ah) battery were studied in this paper. The SOC ranges considered were 0% ~ 20% (low), 20% ~ 70% (medium), 70% ~ 100% (high), and 0% ~ 100% …

Preparations And Sodium Storage Properties Of Ni3S2@Cnt Composite, Ming-Tao Duan, Yan-Shuang Meng, Hong-Shuai Zhang

Journal of Electrochemistry

Transition metal sulfides (TMSs)-based electrode materials with highly reversible sodium storage have attracted extensive attentions as one of the most prospective electrode materials for sodium ion batteries (SIBs). However, low cycling stability and rate property caused by large volume expansion and poor electronic conductivity during the electrochemical reaction still hamper their further practical application. In this work, in-situ encapsulated Ni₃S₂ nanoparticles in carbon nanotubes (Ni₃S₂@CNT) have been successfully fabricated as an anode material for high-performance SIBs by a one-step solid-phase calcination process. X-ray diffraction (XRD), scanning electron microscopy (SEM), transmission electron microscopy (TEM), …

Effect Of Stereotaxically-Constructed Graphene On The Negative Electrode Performance Of Lead-Acid Batteries, Pin-Song Chen, Yi-Tao Hu, Xin-Yi Zhang, Pei-Kang Shen

Journal of Electrochemistry

With the advantages of high ratio surface area, excellent conductivity and high stability, the stereotaxically-constructed graphene (SCG) material was added to the negative active material (NAM) of lead-acid battery for improving battery performance. XRD, SEM and cyclic voltammetry tests were carried out to analyze the influence of SCG on negative active material. It is found that the conversion efficiency of lead sulfate to lead in the negative active material added with SCG material was higher than that of control group, and the particle size of the lead sulfate obtained after the discharge reaction was smaller, which are favorable factors for …

Preparations And Photoelectrochemical Performances Of Rgo-Tio2 Nanotubes Arrays, Ze-Yang Zhang, Lan Sun, Chang-Jian Lin

Journal of Electrochemistry

Decorating TiO₂ nanotube arrays with RGO to improve the photocatalytic activity of TiO₂ nanotube arrays has been reported. For the reported RGO-TiO₂ nanotube arrays, TiO₂ nanotube arrays were prepared by anodizing the high-purity Ti foil in an organic electrolyte for multiple-step treatments, while RGO were deposited on TiO₂ nanotube arrays by using cyclic voltammetry or other electrical reduction methods. To enhance the reduction degree and the coverage of RGO on the resultant RGO-TiO₂ nanotube arrays, in this work, the one-step electrochemical anodization in hydrofluoric acid was used to fabricate TiO₂ nanotube arrays with …

Effect Of Reaction Conditions On Cu⁃Catalyzed Co2 Electroreduction, Chang Zhu, Wei Chen, Yan-Fang Song, Xiao Dong, Gui-Hua Li, Wei Wei, Yu-Han Sun

Journal of Electrochemistry

Electrochemical conversion of carbon dioxide (CO₂) driven by renewable electricity that can meet both carbon emission reduction and renewable energy utilization has been rapidly developed in recent years. Copper (Cu) catalyst has long been a promising candidate for CO₂ electroreduction applications because of its natural abundance and specific capability of producing a substantial amount of C2 products. However, various metallic Cu electrodes reported have been significantly influenced by the adsorption of certain cation/anion ions, resulting in wide-span catalytic activities and selectivity for various products. In addition, a recent report demonstrated that by virtue of gas-diffusion flow cell …

Preparation And Process Optimization Of Cathode Materials For Lithium-Sulfur Batteries, Kai Wu

Journal of Electrochemistry

Lithium-sulfur (Li-S) batteries represent promising candidates for next-generation energy storage system due to their high energy density and low material cost. However, the industrial application of Li-S batteries remains challenges because of the shuttle effect from lithium polysulfides and the lack of facial routes for Li-S battery preparation. To solve these problems, a cathode consisting of different commercial carbon materials, namely, acetylene black (SP), Ketjen Black (KB) and carbon nanotube (CNT), with sulfur (S) is prepared separately for Li-S battery. After the process of 8-h ball milling for KB/S composite, together with the polyvinyl pyrrolidone (PVP) binder, the cathode could …

Novel Electrochemical Sensor Based On Integration Of Nanoporous Gold With Molecularly Imprinted Polymer For Detection Of Arsenic Ion(Iii), Wu-Wei Ma, Qi-Gang Chang, Xiong-Fang Shi, Yan-Bin Tong, Li Zhou, Bang-Ce Ye, Jian-Jiang Lu, Jin-Hu Zhao

Journal of Electrochemistry

Arsenic, a toxic chemical element, is detrimental to environment and human health in particular. Therefore, the development of simple, fast, and accurate arsenic ion (As³⁺) detection methods has attracted extensive attention. In this work, an electrochemical sensor based on molecular imprinted polymer (MIP) and nano-porous gold (NPG) modified indium tin oxide (ITO) electrode (MIP/NPG/ITO) was developed for determination of As³⁺ in water with different quality. NPG with high conductivity, large specific surface area and high biocompatibility was prepared in situ on ITO surface by a green electrodeposition method using simple and controllable steps. Then, a layer of …

Synergistic Effect Of Dissolving O2 And Wavelength On The Photo-Assisted Anodic Deposition Of Ceo2 Thin Films, Tong-Zheng Jin, Yu-Meng Yang, Sheng-Hui Fan, Guo-Ying Wei, Zhao Zhang

Journal of Electrochemistry

Cerium dioxide (CeO₂) thin films have been applied as new material in many technical fields such as solid oxide fuel cells, catalysts, UV absorbents, pharmacology, and coatings for corrosion protection of many metals and alloys. Electrodeposition is widely considered to be one of the best preparation methods for CeO₂ film. In this work, the CeO₂ films were prepared by photo-assisted anodic deposition in the bath solutions containing 0.05 mol·L^-1 cerium (III) nitrate, 0.1 mol·L^-1 ammonia acetate and 70% (V/V) ethanol onto 316L stainless steel (SS) surface. The synergistic effects of …

Preparations And Properties Of Low Cost Sulfide Solid Electrolytes Li6-XPs5-XClX, Na-Chuan Yang, Yu Wang, Yi Shuai, Kang-Hua Chen

Journal of Electrochemistry

With the shortage of energy and environmental pollution, the storage of electric energy is getting more attention all over the world. In order to improve the energy density and safety performance of batteries, uses of solid electrolyte become more and more popular. However, because the conductivity of solid electrolyte is not comparable to that of liquid electrolyte, the solid electrolyte application has certain limitations. With the efforts of researchers from various countries, there are several different solid electrolytes having better conductivity, for instance, sulfide solid electrolyte and oxide solid electrolyte. Sulfide solid electrolyte is a highly promising solid electrolyte material …

Pitting Behaviors Of Passivated And Trans-Passivated 304 Stainless Steel, Jing Shen, Zi-Ming Wang, Da-Jiang Zheng, Guang-Ling Song

Journal of Electrochemistry

In order to further understand the passivation and trans-passivation behaviors of 304 stainless steels, the samples were pretreated under different polarization potentials and their corrosion behaviors were investigated. It was found that the pitting potential of the untreated sample was the same as that of the sample treated with 1.1 V trans-passivation potential, while the pitting potential of the sample treated with 0.5 V passivation treatment was the highest. This observation was further verified by the SKP results. According to SEM observations, the surface of the untreated sample preserved a polishing morphology, while the surface of the 0.5 V passivation …

Step-By-Step Modification Of Graphite Felt Electrode For Vanadium Redox Flow Battery, Jing-Yuan Lou, Dong-Jiang You, Xue-Jing Li

Journal of Electrochemistry

As a well-known electrode material of the vanadium redox flow battery (VRFB),graphite felt electrode is the frequently-used electrode material in VRFB, and its low electrochemical activity is one of the key factors for the low power density of VRFB. In this work, we proposed a step-by-step modification method, which used KMnO₄ to oxidize graphite felt first and then placed in an activation solution to excite its reactivity, to improve the electrochemical performance of the graphite felt electrode. According to the results from cyclic voltammetry (CV), electrochemical impedance spectroscopy (EIS), X-ray photoelectron spectroscopy (XPS) and scanning electron microscopy (SEM) characterizations …

Practical Adhesion Measurements In Organic Coatings; Advancing Understanding And Mechanical Methods Development, Diana Gottschalk

Dissertations

“Adhesion” can be considered either a mechanical or chemical phenomenon. The mechanical interpretation describes the difficulty of separating surfaces and is useful for quantifying performance within applications that depend on bulk and interfacial properties. Chemical adhesion describes interfacial resistance to chemical attack and does not depend on bulk properties. Predicting chemical failure through mechanical measurement is confounded by the influence of bulk properties. However, the prospect is attractive because of the robust tolerance for sample geometries, allowing experiments to resemble an end-use system. The present work's primary goal was to elevate mechanical methods to provide a detailed interfacial characterization of …

Strain Control Of Layer-Resolved Negative Capacitance In Superlattices, Raymond Walter, Sergey Prosandeev, Charles Paillard, L. Bellaiche

Physics Faculty Publications and Presentations

Negative capacitance in BaTiO₃/SrTiO₃ superlattices is investigated by Monte Carlo simulations in an atomistic effective Hamiltonian model, using fluctuation formulas for responses to the local macroscopic field that incorporates depolarizing fields. We show that epitaxial strain can tune the negative capacitance of the BaTiO₃ ferroelectric layer and the overall capacitance of the system. In addition, we predict and explain an original switching of the negative capacitance from the BaTiO₃ layer to the SrTiO₃ layer at low temperatures for intermediate strains.

Study On Cation Exchange Of A Lead Coordination Polymer Targeting Dynamic Mixed Cation Doped And Mixed-Valent Coordination Polymers, Hamisu Aliyu Mohammed

Student Works (2020-2029)

Solid solution in Metal-Organic Coordination Polymers (MOCPs) is an emerging synthetic pathway for modifying chemical compositions and has been expansively investigated. It has been demonstrated to be an important tool for engineering novel functional materials that otherwise have not been synthesized via the conventional technique. Although stable solid material with variable functionalities and intriguing structural motifs could be engineered by judicious selection of multivariate metal centers and multifunctional ligands. However, solid solution featuring mixed valence in MOCP is rare. Motivated by the ability of Pb2+ to adopt range of coordination numbers (CN) and chemical environments (CE), in addition to its …

Adsorption And Reconfiguration Of Amphiphiles At Silica-Water Interfaces: Role Of Electrostatic Interactions, Van Der Waals Forces And Hydrogen Bonds, Yao Wu

LSU Doctoral Dissertations

The ability to explore and predict metastable structures of hybrid self-assemblies is of central importance for the next generation of advanced materials with novel properties. As compared to their thermodynamically stable forms, the kinetically stabilized materials show improved functionality potentially over their stable counterparts. The self-assembly processes usually originate from weak intermolecular interactions, involving a dynamic competition between attractive and repulsive interactions. These weak forces, including van der Waals (vdW), electrostatic interaction and the hydrogen bonding (H-bonding), can be tuned by external stimuli, e.g., confinement, temperature and ionization, and consequently driving hybrid materials into different configurations. It is challenging to …

Topology And Control Of Self-Assembled Domain Patterns In Low-Dimensional Ferroelectrics, Y. Nahas, S. Prohorenko, Q. Zhang, V. Govinden, N. Valanoor, L. Bellaiche

Physics Faculty Publications and Presentations

Whilst often discussed as non-trivial phases of low-dimensional ferroelectrics, modulated polar phases such as the dipolar maze and the nano-bubble state have been appraised as essentially distinct. Here we emphasize their topological nature and show that these self-patterned polar states, but also additional mesophases such as the disconnected labyrinthine phase and the mixed bimeron-skyrmion phase, can be fathomed in their plurality through the unifying canvas of phase separation kinetics. Under compressive strain, varying the control parameter, i.e., the external electric field, conditions the nonequilibrium self-assembly of domains, and bridges nucleation and spinodal decomposition via the sequential onset of topological transitions. …

Facile Synthesis Of Nitrogen-Doped Graphene-Like Active Carbon Materials For High Performance Lithium-Sulfur Battery, Quan-Hua Meng, Wen-Wen Deng, Chang-Ming Li

Journal of Electrochemistry

Lithium-sulphur (Li-S) battery is regarded as a promising energy storage device because of its high theoretical capacity. However, the low S utilization and short cycling life limit the commercial applications. In this work, nitrogen-doped graphene-like carbon (NGC) materials were synthesized by simply pyrolyzing and carbonizing the mixture of melamine (C₃H₆N₆) and L-cysteine (C₃H₇NO₂S). The graphene-like structure in NGC effectively buffered the volume change of S during the discharge/charge process and improved the cycling stability. Meanwhile, nitrogen-containing functional groups in NGC facilitated the transportation of ions and suppressed the …