Other Engineering Science and Materials Commons^™

First-Principles Studies Of Structure-Property Relationships: Enabling Design Of Functional Materials, Qunfei Zhou

Theses and Dissertations--Chemical and Materials Engineering

First-principles calculations based on quantum mechanics have been proved to be powerful for accurately regenerating experimental results, uncovering underlying myths of experimental phenomena, and accelerating the design of innovative materials. This work has been motivated by the demand to design next-generation thermionic emitting cathodes and techniques to allow for synthesis of photo-responsive polymers on complex surfaces with controlled thickness and patterns. For Os-coated tungsten thermionic dispenser cathodes, we used first-principles methods to explore the bulk and surface properties of W-Os alloys in order to explain the previously observed experimental phenomena that thermionic emission varies significantly with W-Os alloy composition. Meanwhile, …

Cement Based Batteries And Their Potential For Use In Low Power Operations, Aimee Byrne, Niall Holmes, Brian Norton

Articles

This paper presents the development of an innovative cement-electrolyte battery for low power operations such as cathodic protection of reinforced concrete. A battery design was refined by altering different constituents and examining the open circuit voltage, resistor loaded current and lifespan. The final design consisted of a copper plate cathode, aluminium plate anode, and a cement electrolyte which included additives of carbon black, plasticiser, Alum salt and Epsom salt. A relationship between age, temperature and hydration of the cell and the current it produced was determined. It was found that sealing the battery using varnish increased the moisture retention and …

An Overview Of The Development Of Cement-Based Batteries For The Cathodic Protection Of Embedded Steel In Concrete, Aimee Byrne, Niall Holmes, Brian Norton

Conference papers

This paper presents an overview of the cement-based batteries developed in DIT for use in the cathodic protection of embedded steel in reinforced concrete undergoing chloride-induced corrosion. Cathodic protection delivers an external current (approximately 20mA per m2 of embedded steel) which effectively polarises the internal current generated during corrosion. The batteries developed in DIT comprise of a cement-based electrolyte containing different additives including sand, aggregate, salts, carbon black and plasticiser with protruding anode and cathode metal plates. These batteries produced an initial electrical output of 1.5V and 23mA through a 10 resistor as measured using data acquisition units and a …

Imaging Thermal Conductivity With Nanoscale Resolution Using A Scanning Spin Probe, Abdelghani Laraoui, Halley Aycock-Rizzo, Yang Gao, Xi Lu, Elisa Riedo, Carlos A. Meriles

Department of Mechanical and Materials Engineering: Faculty Publications

The ability to probe nanoscale heat flow in a material is often limited by lack of spatial resolution. Here, we use a diamond-nanocrystal-hosted nitrogen-vacancy centre attached to the apex of a silicon thermal tip as a local temperature sensor. We apply an electrical current to heat up the tip and rely on the nitrogen vacancy to monitor the thermal changes the tip experiences as it is brought into contact with surfaces of varying thermal conductivity. By combining atomic force and confocal microscopy, we image phantom microstructures with nanoscale resolution, and attain excellent agreement between the thermal conductivity and topographic maps. …

Elevated Test Pressure Significantly Reduces Dynamic Accumulation Oxygen Transmission Rate (Astm F3136) Measurement Time For Barrier Packaging Films, Bruce A. Welt

Journal of Applied Packaging Research

Measurement of gas transmission rates of materials is important for successful package design. The dynamic accumulation (DA) method (ASTM F3136) is becoming increasingly popular for measuring oxygen transmission rate (OTR) due to its simplicity and low cost. However, measurement time increases with barrier properties of materials, limiting measurement throughput. A dynamic accumulation measurement prototype capable of operating up to 1,000 psig was developed in order to accelerate gas transfer by boosting concentration gradients via elevated absolute pressures. Results show that measurement results were independent of test pressure while measurement times were substantially reduced. These results also suggest that gas transmission …

System And Method For Estimating States Of Spacecraft In Planet-Moon Environment, Piyush Grover

Department of Mechanical and Materials Engineering: Faculty Publications

A method estimates a state of a spacecraft in a planet-moon environment by executing iteratively a particle filter. The particle filter comprising integrates individually states of each particle of the particle filter according to a probability-evolution equation using a model of the state of the spacecraft represented as a planar circular restricted three-body problem and determines a prior probability of each particle as a previous posterior probability of a corresponding particle during a previous iteration. A joint probability distribution of the state of the spacecraft is determines using the states of each particle and the prior probabilities of each particle …

An Estimate Of The Second-Order In-Plane Acceleration Sensitivity Of A Y-Cut Quartz Thickness-Shear Resonator, Huijing He, Jiashi Yang, John A. Kosinski

Department of Mechanical and Materials Engineering: Faculty Publications

We perform a theoretical analysis of the second-order in-plane acceleration sensitivity of a Y-cut quartz thick-ness-shear mode resonator. The second-order nonlinear theory of elasticity for anisotropic crystals is used to determine the biasing fields in the resonator under in-plane acceleration. The acceleration-induced frequency shift is determined from a per-turbation analysis based on the plate equations for small-amplitude vibrations superposed on a finite bias. We show that, whereas the first-order acceleration-induced frequency shift is zero for a structurally symmetric resonator under in-plane ac-celeration, the second-order frequency shift is nonzero and is quadratic in the acceleration. As the fourth-order nonlinear elastic constants …

Biodegradable Medical Device Having An Adjustable Degradation Rate And Methods Of Making The Same, Yuebin Guo, Michael Sealy, Meisam Salahshoor Pirsoltan

Department of Mechanical and Materials Engineering: Faculty Publications

Disclosed herein are biodegradable medical devices comprising biodegradable material (e.g., magnesium-calcium alloys) having an adjustable rate of degradation that can be used in various applications, including, but not limited to, drug delivery applications, cardiovascular applications, and orthopedic applications to make biodegradable and biocompatible devices. Also disclosed herein are methods of making biodegradable medical devices comprising biodegradable materials by using, for instance, hybrid dry cutting/hydrostatic burnishing.

Non-Wetting Surface-Driven High-Aspect-Ratio Crystalline Grain Growth For Efficient Hybrid Perovskite Solar Cells, Cheng Bi, Qi Wang, Yongbo Yuan, Zhengguo Xiao, Jinsong Huang

Department of Mechanical and Materials Engineering: Faculty Publications

Large-aspect-ratio grains are needed in polycrystalline thin-film solar cells for reduced charge recombination at grain boundaries; however, the grain size in organolead trihalide perovskite (OTP) films is generally limited by the film thickness. Here we report the growth of OTP grains with high average aspect ratio of 2.3–7.9 on a wide range of non-wetting hole transport layers (HTLs), which increase nucleus spacing by suppressing heterogeneous nucleation and facilitate grain boundary migration in grain growth by imposing less drag force. The reduced grain boundary area and improved crystallinity dramatically reduce the charge recombination in OTP thin films to the level in …

Predictive Modeling Of Oxygen Transmission Through Micro-Perforations For Packaging Applications, Ayman Abdellatief, Bruce A. Welt, Jason Butler, Eric Mclamore, Arthur Teixeira, Sanjay Shukla

Journal of Applied Packaging Research

Methods for creating precise perforations in respiring produce packaging are being increasingly adopted. Knowledge of oxygen transfer through perforated packaging and oxygen distribution in packages is necessary for successful packaging design of fresh produce. An approach to modeling perforated packaging performance was developed using a cylindrical chamber with precision perforations using Fick’s second law. The model was simulated using two techniques including Finite Element Method (FEM) using commercially available software and Finite Volume Method (FVM) through programming. Perforations were approximated as a source term in the second method. Both simulation techniques showed trends similar to experimental data.

Local Control Robotic Surgical Devices And Related Methods, Eric Markvicka, Tom Frederick, Jack Mondry, Joe Bartels, Shane Farritor

Department of Mechanical and Materials Engineering: Faculty Publications

The various robotic medical devices include robotic devices that are disposed within a body cavity and positioned using a support component disposed through an orifice or opening in the body cavity. Additional embodiments relate to devices having arms coupled to a device body wherein the device has a minimal profile such that the device can be easily inserted through smaller incisions in comparison to other devices without such a small profile. Further embodiments relate to methods of operating the above devices.

Methods And Systems For Handling Or Delivering Materials For Natural Orifice Surgery, Carl Nelson, Jeff Midday, Dimitry Oleynikov, Alan Goyzueta

Department of Mechanical and Materials Engineering: Faculty Publications

The embodiments disclosed herein relate to various medical systems, including systems that can be used in conjunction with medical devices used in endoscopic surgery. Certain embodiments include various material handling devices that can transport materials between the inside and the outside of an endoscopic surgery patient.

Chloride Incorporation Process In Ch3Nh3Pbi3-XClX Perovskites Via Nanoscale Bandgap Maps, Jungseok Chae, Qingfeng Dong, Jinsong Huang, Andrea Centrone

Department of Mechanical and Materials Engineering: Faculty Publications

CH₃NH₃PbI_3-xCl_x perovskites enable fabrication of highly efficient solar cells. Chloride ions benefit the morphology, carrier diffusion length and stability of perovskite films; however, whether those benefits stem from the presence of Cl⁻ in the precursor solution or from their incorporation in annealed films is debated. In this work, the photothermal induced resonance (PTIR), an in situ technique with nanoscale resolution, is leveraged to measure the bandgap of CH₃NH₃PbI_3-xCl_x films obtained by a multicycle coating process that produces high efficiency (≈16 %) solar cells. Because chloride …

Role Of Interphase In The Mechanical Behavior Of Silica/Epoxy Resin Nanocomposites, Yi Hua, Linxia Gu, Sundaralingam Premaraj, Xiaodong Zhang

Department of Mechanical and Materials Engineering: Faculty Publications

A nanoscale representative volume element has been developed to investigate the effect of interphase geometry and property on the mechanical behavior of silica/epoxy resin nanocomposites. The role of interphase–matrix bonding was also examined. Results suggested that interphase modulus and interfacial bonding conditions had significant influence on the effective stiffness of nanocomposites, while its sensitivities with respect to both the thickness and the gradient property of the interphase was minimal. The stiffer interphase demonstrated a higher load-sharing capacity, which also increased the stress distribution uniformity within the resin nanocomposites. Under the condition of imperfect interfacial bonding, the effective stiffness of nanocomposites …

Magnus Effect In Duct Flow, Jesse S. Batko, Cameron W. Clarke, Kenneth W. Smith Jr.

Williams Honors College, Honors Research Projects

The following research paper details the preliminary research carried out by this team. The project was originally conceived to determine if Magnus Lift could be utilized in an unconventional way to assist rockets during takeoff. Several conceptual designs were proposed, but the idea was scrapped when it became apparent that the team would not be able to generate the desired lift without inducing significant amounts of drag and additional weight on a rocket. Instead, the team focused on researching an interesting topic that hasn’t been previously explored: Magnus lift on a cylinder within a duct.

An experimental procedure that could …

Relevance Of Blood Vessel Networks In Blast-Induced Traumatic Brain Injury, Yi Hua, Shengmao Lin, Linxia Gu

Department of Mechanical and Materials Engineering: Faculty Publications

Cerebral vasculature is a complex network that circulates blood through the brain. However, the role of this networking effect in brain dynamics has seldom been inspected. This work is to study the effects of blood vessel networks on dynamic responses of the brain under blast loading. Voronoi tessellations were implemented to represent the network of blood vessels in the brain. The brain dynamics in terms of maximumprincipal strain (MPS), shear strain (SS), and intracranial pressure (ICP) weremonitored and compared. Results show that blood vessel networks significantly affected brain responses.The increased MPS and SS were observed within the brain embedded with …

In Situ Longitudinal Pre-Stretch In The Human Femoropopliteal Artery, Alexey Kamenskiy, Andreas Seas, Grant Bowen, Paul Deegan, Anastasia Desyatova, Nick Bohlim, William Poulson, Jason N. Mactaggart

Department of Mechanical and Materials Engineering: Faculty Publications

In situ longitudinal (axial) pre-stretch (LPS) plays a fundamental role in the mechanics of the femoropopliteal artery (FPA). It conserves energy during pulsation and prevents buckling of the artery during limb movement. We investigated how LPS is affected by demographics and risk factors, and how these patient characteristics associate with the structural and physiologic features of the FPA. LPS was measured in n=148 fresh human FPAs (14–80 years old). Mechanical properties were characterized with biaxial extension and histopathological characteristics were quantified with Verhoeff-Van Gieson Staining. Constitutive modeling was used to calculate physiological stresses and stretches which were then analyzed …

Asphalt Composition, David Allen, Flavio Souza, Yong-Rak Kim, Roberto Soares

Department of Mechanical and Materials Engineering: Faculty Publications

A computational method is provided for predicting roadway failure due to degradation of the roadway over time as a function of the input loads, the roadway geometry, the material properties of the constituents in the asphaltic pavement, the shape, distribution, orientation and volume fractions of the constituents, and environmental conditions. The unique and new feature of the method is that it employs several physically based predictive methodologies simultaneously.

Extracting Continuum-Like Deformation And Stress From Molecular Dynamics Simulations, Lili Zhang, John Jasa, George Gazonas, Antoine Jerusalem, Mehrdad Negahban

Department of Mechanical and Materials Engineering: Faculty Publications

We present methods that use results from molecular dynamics (MD) simulations to construct continuum parameters, such as deformation gradient and Cauchy stress, from all or any part of an MD system. These parameters are based on the idea of minimizing the difference between MD measures for deformation and traction and their continuum counterparts. The procedures should be applicable to non-equilibrium and inhomogeneous systems, and to any part of a system, such as a polymer chain. The resulting procedures provide methods to obtain first and higher order deformation gradients associated with any subset of the MD system, and associated expressions for …

Electronic Structure Evolution Of Fullerene On Ch3Nh3Pbi3, Chenggong Wang, Congcong Wang, Xiaoliang Liu, John Kauppi, Yuchuan Shao, Zhengguo Xiao, Cheng Bi, Jinsong Huang, Yongli Gao

Department of Mechanical and Materials Engineering: Faculty Publications

The thickness dependence of fullerene on CH₃NH₃PbI₃ perovskite film surface has been investigated by using ultraviolet photoemission spectroscopy (UPS), X-ray photoemission spectroscopy (XPS), and inverse photoemission spectroscopy (IPES). The lowest unoccupied molecular orbital and highest occupied molecular orbital (HOMO) can be observed directly with IPES and UPS. It is observed that the HOMO level in fullerene shifts to lower binding energy. The XPS results show a strong initial shift of core levels to lower binding energy in the perovskite, which indicates that electrons transfer from the perovskite film to fullerene molecules. Further deposition of fullerene …