Materials Science and Engineering Commons^™

Mdm2 Case Study: Computational Protocol Utilizing Protein Flexibility Improves Ligand Binding Mode Predictions, Anthony Thomas Ascone

Graduate Theses/Dissertations

Recovery of the P53 tumor suppressor pathway via small molecule inhibitors of onco-protein MDM2 highlights the critical role of computational methodologies in targeted cancer therapies. Molecular docking programs in particular, provide a quantitative ranking of predicted binding geometries based on binding free energy allowing for the screening of large chemical libraries in search of lead compounds for cancer therapeutics. This study found improved binding mode predictions of medicinal compounds to MDM2 using the popular docking programs AutoDock and AutoDock Vina, while adopting a rigid-ligand/flexible-receptor protocol. Crystal structures representing small molecule inhibitors bound to MDM2 were selected and a total of …

Computation Aided Design Of Multicomponent Refractory Alloys With A Focus On Mechanical Properties, Paul Daniel Clark

Electronic Theses and Dissertations

Quantum mechanical calculations paired with exponential growth in computer processing speed has created a paradigm shift in materials discovery. Simulations can be carried out to accurately predict structure-composition-property relationships of novel systems. This work focuses on calculating elastic properties of high entropy alloys, a new class of alloys that are built from 4+ elements in equi-atomic proportion. These alloys often exhibit simple microstructures and each constituent element contributes its properties to the overall bulk properties of the amalgamated material. This "cocktail" effect has led to the discovery of many alloys which could drive technical advances in the future. Elastic properties …

The Role Of Microbial Exopolymers In Determining The Fate Of Oil And Chemical Dispersants In The Ocean, Antonietta Quigg, Uta Passow, Wei-Chun Chin, Chen Xu, Shawn Doyle, Laura Bretherton, Manoj Kamalanathan, Alicia K. Williams, Jason B. Sylvan, Zoe V. Finkel, Anthony H. Knap, Kathleen A. Schwehr, Saijin Zhang, Luni Sun, Terry L. Wade, Wassim Obeid, Patrick G. Hatcher, Peter H. Santschi

Chemistry & Biochemistry Faculty Publications

The production of extracellular polymeric substances (EPS) by planktonic microbes can influence the fate of oil and chemical dispersants in the ocean through emulsification, degradation, dispersion, aggregation, and/or sedimentation. In turn, microbial community structure and function, including the production and character of EPS, is influenced by the concentration and chemical composition of oil and chemical dispersants. For example, the production of marine oil snow and its sedimentation and flocculent accumulation to the seafloor were observed on an expansive scale after the Deepwater Horizon oil spill in the Northern Gulf of Mexico in 2010, but little is known about the underlying …

Characterization In 2d Sulfides And Graphene Composites For Sensing Applications, Alberto Delgado

Open Access Theses & Dissertations

In this work, we have evaluated 2D layered material composites for opto-electro-mechanical sensing applications. In particular, we have focused on TMDCs and graphite and studied the effects of chemical liquid exfoliation on the structural characteristics of the 2D layered materials, through particle size, x-ray diffraction, Raman and surface area analysis. An approach was developed to combine the solution-processed dispersion with organic and inorganic matrix materials for forming the composites. From Raman Spectroscopy of the ultra-sonicated samples, the I2D/IG>2 for graphite, and for MoS2 the difference between the A1g and E2g peak was 22.85cm-1, consistent with few layer 2D MoS2. …

Damage Tolerance And Assessment Of Unidirectional Carbon Fiber Composites, Mark David Flores

Open Access Theses & Dissertations

Composites are beginning to be used in a variety of different applications throughout industry. However, certification and damage tolerance is a growing concern in many aerospace and marine applications. Although compression-after-impact have been studied thoroughly, determining a damage tolerance methodology that accurately characterizes the failure of composites has not been established. An experimental investigation was performed to study the effect of stacking sequence, low-velocity impact response, and residual strength due to compression and fatigue. Digital Image Correlation (DIC) captured the strains and deformation of the plate due to compression. Computational investigations integrated non-destructive techniques (C-Scan, X-Ray) to determine the extent …

Yttria Rich Tbcs As Candidates For Cmas Resistant Top Coats, Juan Jose Gomez

Open Access Theses & Dissertations

State of the art thermal barrier coatings (TBC) commonly made of 7-8 wt. % yttria stabilized zirconia (7YSZ) are used in modern gas turbines to generate a thermal protection to the underlying super alloy components. TBCs allow higher operating temperatures for hot gas path components, thus, generating higher engine efficiency. The infiltration of molten glassy mineral deposits composed of CaO-MgO-Al2O3-SiO2 (CMAS) represents one of the major threats in reducing performance and service life in aero and land based gas turbine engines. The CMAS deposits are ingested into the engine carried commonly in sand, runways debris, fly ash and volcanic ash. …

Towards The Scalability And Hybrid Parallelization Of A Spatially Variant Lattice Algorithm, Henry Roger Moncada Lopez

Open Access Theses & Dissertations

The purpose of this research is to design a faster implementation of the spatially variant algorithm that improves its performance when it is running on a parallel computer system.

The spatially variant algorithm is used to synthesize a spatially variant lattice for a periodic electromagnetic structure. The algorithm has the ability to spatially vary the unit cell orientation and exploit its directional dependencies. The algorithm produces a lattice that is smooth, continuous and free of defects. The lattice spacing remains strikingly uniform when the unit cell orientation, lattice spacing, fill fraction and more are spatially varied. This is important for …

Structural, Dielectric, And Ferroelectric Characterization Of Lead-Free Calcium-Cerium Co-Doped Batio3 Ceramics, Juan Alberto Duran

Open Access Theses & Dissertations

Structure, morphology, and regulation of the dielectric properties via close-composition intervals is demonstrated for variable-cerium, constant-calcium co-doped barium titanate (Ba0.80Ca0.20CeyTi1-yO3; y=0.0-0.25; referred to BCCT). The effect of variable Ce-content on the structure and dielectric properties of BCCT is investigated. X-ray diffraction spectra confirms the studied samples are mainly in BT tetragonal phase with a small secondary phase detected as CaTiO3 in BCCT for y = 0.20 and 0.25. However, the lattice parameter reduction was evident with increasing Ce-content. Composition-driven dielectric constant leap (4,000-5,500) was observed from intrinsic BCT to BCCT for (y = 0.0-0.04). The temperature dependent dielectric constant showed …

Fabrication And Testing Of Cfrp Composites With Embedded Piezoelectric Particles For Temperature Sensing And Energy Harvesting, Emilio Tarango Valles

Open Access Theses & Dissertations

As a part of this world's continuous evolution and technological advancements, smart materials and functional composites have become an attractive topic. In many cases, these new functional composites are replacing the traditional engineering material due to their customizable mechanical properties. This Thesis analyzes and demonstrates the signal response, sensing capabilities and structural properties from Carbon/Glass Fiber Reinforced Plastic Composites (CFRP) with embedded Lead Zirconate Titanate Particles (PZT). The added PZT particles function as actuators, giving the composites a functionality. The PZT quantity inside each composite was variated to study better and characterize the mechanical and electrical properties; the variations were …

Fiberglass Goes Green: Developing Phosphate Glass For Use In Biodegradable Composites, Christina Lee Arendt

Open Access Theses & Dissertations

Composite materials, such as the glass fiber reinforced polyester thermosets known as "fiberglass," are used in many applications. However, recycling processes for these materials are inefficient and not widely available. Specially engineered degradable polymers offer an opportunity to redesign these composites. Additionally, the composite could be tailored to be multi-use, such that upon degradation, the resulting products could be used as part of a zeoponic substrate (artificial soil) for growing plants. Such a material would be beneficial for long-duration space missions, terraforming, or in other agricultural applications.

The research presented in this Dissertation focuses on developing phosphate glass for use …

Effects Of Fabrication Conditions On Mechanical Properties Of Ti-6al-4v Fabricated By Powder Bed Fusion Additive Manufacturing, Paola Azani

Open Access Theses & Dissertations

At the writing of this Thesis, additive manufacturing (AM) also known as 3D printing, has been popularized for its diversity in applications ranging from home and personal use, medical, industrial, consumer products, aerospace, architecture, automotive, military, fashion, food, art and more. Industries taking advantage of the design freedom and complexity offered by AM have exploded the growth of the technologies. Specifically, technologies that process metals using electron and laser beams have been recognized by the aerospace industry as a promising avenue for re-engineered components leading to reduced weight and improved engineering efficiencies for components like engine brackets and nozzles. However, …

Mechanically Activated Combustion Synthesis Of Molybdenum Borosilicides For Ultrahigh-Temperature Structural Applications, Alan Alberto Esparza Hernandez

Open Access Theses & Dissertations

The desire to improve the efficiency of power generation gas-turbines has led to a relentless quest for new, ultrahigh-temperature structural materials to replace the current nickel-based superalloys. These materials have reached the maximum allowable operating temperature determined by the melting temperature of these alloys, which is about 1150 °C. These materials could be replaced by molybdenum silicides and borosilicides based on Mo5SiB 2 (T2) phase due to their high melting point and mechanical properties. A major challenge, however, is to simultaneously achieve high oxidation resistance and acceptable mechanical properties at elevated temperatures. One novel approach to improve these properties is …

Optimizing Solvent Blends For A Quinary System, Thomas L. Hoy

Williams Honors College, Honors Research Projects

The Department of Polymer Engineering had received a grant from the Keck foundation to produce a process in which hundreds of copolymers can be formulated, synthesized, analyzed and then extrapolated to produce the optimal polymer for the desired material property. This process involves synthesizing approximately fifty polymers in a custom apparatus, none of which necessarily have the same monomer components. This leads to issue of which solvent or blend of solvents to use that would sufficiently dissolve both monomers and the resulting copolymer. If the monomers are not completely dissolved, a homogenous reaction will be impossible and if the copolymer …

Heterogeneous Thermal Effects On Structural-Grade Steel, Eric Wickersham

Williams Honors College, Honors Research Projects

The AISC Steel Construction Manual covers structural steel design while at atmospheric and elevated temperatures. The manual does not, though, cover what happens to the steel after it has cooled from elevated temperatures. To fill in this knowledge gap, A36 steel was studied with respect to three main criteria: time, temperature, and cooling. Time was sub-divided into a standard burn (17-20min) and a prolonged burn (90min). Temperature was sub-divided into an average burn (600-800⁰F) and an extreme burn (>1200⁰F). To reach such temperatures, a forge was constructed and used during the burning process. Cooling was sub-divided into standard (air …

Fatigue Properties Of Magnetorheological Elastomers And The Design Of Interfacial Layers To Improve Fatigue Life., Yanfen Zhou

Doctoral

The primary aim of this PhD programme was to understand the fatigue behaviour of magnetorheological elastomers (MREs) and provide a reliable fatigue life predictor for this class of materials. To realise this aim required the study of the dynamic behaviour of MREs using the equi-biaxial bubble inflation test method. Isotropic and anisotropic MREs were fabricated from silicone rubber (SR) filled with soft carbonyl iron (CI) particles. The equi-biaxial fatigue behaviour of these samples was determined using a bubble inflation method. Wohler (S-N) curves for both isotropic and anisotropic MREs were produced by subjecting the compounds to cycling over a range …

Equi-Biaxial Fatigue Testing Of Epm Utilising Bubble Inflation, Mark Johnson, Niall Murphy, Ray Ekins, John Hanley, Stephen Jerrams

Articles

This paper describes an equi-biaxial tension fatigue test system which utilises the bubble inflation method to subject elastomers to equi-biaxial fatigue loading between user-defined limits of pressure, volume, stretch ratio or stress. The test system integrates a hydraulic inflation system, a high speed vision system and a control system. The high-speed vision system allows the stretch ratio and stress acting on the test specimen to be evaluated in real-time during testing. This in turn allows either stretch ratio or stress to be used as a direct control limit. In this research, constant maximum engineering stress control tests have been carried …

Nanostructured Materials Prepared By Atomic Layer Deposition For Catalysis And Lithium-Ion Battery Applications, Rajankumar Patel

Doctoral Dissertations

"Atomic/molecular layer deposition (ALD/MLD) has emerged as an important technique for depositing thin films in both scientific research and industrial applications. In this dissertation, ALD/MLD was used to create novel nanostructures for two different applications, catalysis and lithium-ion batteries.

MLD was used to prepare ultra-thin dense hybrid organic/inorganic polymer films. Oxidizing the hybrid films removed the organic components and produced the desired nanoporous films. Both porous alumina and titania films can be prepared by such a way. A novel nanostructured catalyst (Pt/SiO₂) with an ultra-thin porous alumina shell obtained from the thermal decomposition of an aluminium alkoxide film …

Eliminating Electromechanical Instability In Dielectric Elastomers By Employing Pre-Stretch, Liang Jiang, Tony Betts, David Kennedy, Stephen Jerrams

Articles

Electromechanical instability (EMI) is one of most common failure modes for dielectric elastomers (DEs). It has been reported that pre-stretching a DE sample can suppress EMI due to strain stiffening taking place for larger strains and a higher elastic modulus are achieved at high stretch ratios when a voltage is applied to the material. In this work, the influence of equi-biaxial stretch on DE secant modulus was studied using VHB 4910 and silicone rubber (SR) composites containing barium titanate (BaTiO3, BT) particles and also dopamine coated BT (DP-BT) particles. The investigation of equi-biaxial deformation and EMI failure for VHB 4910 …

Effect Of Powder Particle Size On The Fabrication Of Ti-6al-4v Using Laser Metal Deposition From Elemental Powder Mixture, Xueyang Chen, Lei Yan, Wei Li, Frank W. Liou, Joseph William Newkirk

Mechanical and Aerospace Engineering Faculty Research & Creative Works

Direct LMD (laser metal deposition) was used to fabricate thin-wall Ti-6Al-4V using the powder mixture of Ti-6 wt.%Al-4 wt.%V. SEM (scanning electron microscopy), OM (optical microscopy) and EDS (energy dispersive spectroscopy) were employed to examine the chemical composition and microstructure of the as-deposited sections. Vickers hardness tests were then applied to characterize the mechanical properties of the deposit samples which were fabricated using pre-mixed elemental powders. The EDS line scans indicated that the chemical composition of the samples was homogenous across the deposit. After significant analysis, some differences were observed among two sets of deposit samples which varied in the …

Antibody Targeting Facilitates Effective Intratumoral Sirna Nanoparticle Delivery To Her2-Overexpressing Cancer Cells, Maria C. Palanca-Wessels, Garrett Booth, Anthony J. Convertine, Brittany B. Lundy, Geoffrey Y. Berguig, Michael F. Press, Patrick S. Stayton, Oliver W. Press

Materials Science and Engineering Faculty Research & Creative Works

The therapeutic potential of RNA interference (RNAi) has been limited by inefficient delivery of short interfering RNA (siRNA). Tumor-specific recognition can be effectively achieved by antibodies directed against highly expressed cancer cell surface receptors. We investigated the utility of linking an internalizing streptavidinconjugated HER2 antibody to an endosome-disruptive biotinylated polymeric nanocarrier to improve the functional cytoplasmic delivery of siRNA in breast and ovarian cancer cells in vitro and in an intraperitoneal ovarian cancer xenograft model in vivo, yielding an 80% reduction of target mRNA and protein levels with sustained repression for at least 96 hours. RNAi-mediated site specific cleavage …