Nanoscience and Nanotechnology Commons^™

A Versatile Python Package For Simulating Dna Nanostructures With Oxdna, Kira Threlfall

Computer Science and Computer Engineering Undergraduate Honors Theses

The ability to synthesize custom DNA molecules has led to the feasibility of DNA nanotechnology. Synthesis is time-consuming and expensive, so simulations of proposed DNA designs are necessary. Open-source simulators, such as oxDNA, are available but often difficult to configure and interface with. Packages such as oxdna-tile-binding pro- vide an interface for oxDNA which allows for the ability to create scripts that automate the configuration process. This project works to improve the scripts in oxdna-tile-binding to improve integration with job scheduling systems commonly used in high-performance computing environments, improve ease-of-use and consistency within the scripts compos- ing oxdna-tile-binding, and move …

Comparative Study Of Nano-Rod And Nano-Sphere Based Localized Surface Plasmon Resonance Refractive Index Biosensors, Mariam M. Moussilli M. M. Moussilli, Abdul Rahman El Falou

BAU Journal - Science and Technology

Localized Surface Plasmon Resonance (LSPR) waves generated by the interaction of light with noble metal nanoparticles has been of great interest in recent years due to the high sensitivity of the extinction spectra of these nanoparticles to the medium's surrounding refractive index up to the atomic level.

In this article, we simulate the extinction spectra of noble metal sphere and rod nanoparticles in order to study the effect of the geometrical shape and size of the nanoparticle on the sensitivity and detection accuracy performance parameters of the extinction spectra. We also simulated the response of the sphere and rod nanoparticle's …

Optical Properties Of Ultrathin In(Ga)As/Gaas And In(Ga)N/Gan Quantum Wells, Yurii Maidaniuk

Graduate Theses and Dissertations

Recently, structures based on ultrathin quantum wells (QWs) began to play a critical role in modern devices, such as lasers, solar cells, infrared photodetectors, and light-emitting diodes. However, due to the lack of understanding of the formation mechanism of ultrathin QWs during the capping process, scientists and engineers cannot fully explore the potential of such structures. This study aims to investigate how structural parameters of ultrathin QWs affect their emission properties by conducting a systematic analysis of the optical properties of In(Ga)As/GaAs and In(Ga)N/GaN ultrathin QWs. Specifically, the analysis involved photoluminescence measurements combined with effective bandgap simulation, x-ray diffraction, and …

Predicting And Optimizing Solar Cell Performance With Material/Surface Characteristics, Yiheng Zhu, Allison Perna, Peter Bermel

The Summer Undergraduate Research Fellowship (SURF) Symposium

Renewable energy sources have begun replacing fossil fuels at the utility scale. In particular, photovoltaics has grown rapidly in recent years. To further improve solar technology in terms of cost and efficiency and promote adoption, researchers often seek material and device level advancements. Photovoltaic simulation tools can be utilized to predict device performance before fabrication and experimentation, streamline research processes, and interpret experimental results. Therefore, we developed ContourPV, which simulates various combinations of values of different device characteristics to optimize and predict photovoltaic performance. ContourPV sweeps the inputted range of values for each chosen device or layer characteristic and obtains …

Mechanistic Modeling Of Nanoparticle-Stabilized Supercritical Co2 Foams And Its Implication In Field-Scale Eor Applications, Doris Patricia Ortiz Maestre

LSU Master's Theses

Previous experimental studies show that nanoparticle-stabilized supercritical CO₂ foams (or, NP CO₂ foams) can be applied as an alternative to surfactant foams, in order to reduce CO₂ mobility in gas injection enhanced oil recovery (EOR). These nanoparticles, if chosen correctly, can be an effective foam stabilizer attached at the fluid interface in a wide range of physicochemical conditions.

By using NP CO₂ foam experiments available in the literature, this study performs two tasks: (i) presenting how a mechanistic foam model can be used to fit experimental data and determine required model parameters, and (ii) investigating the …

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 …

Modeling And Simulation Of Optical Properties Of Noble Metals Triangular Nanoprisms, Soad Zahir Alsheheri

Electronic Theses and Dissertations

Gold and silver has gained huge attention across the scientific community for its applications arising from its plasmonic properties. The optical properties achieved by these materials via excitation of plasmons is very unique to these materials and used as diagnostic and therapeutic agents in the field of medicine, and as sensors in a gamut of disciplines such as energy and environmental protection to name a few. Surface plasmon resonance (SPR) properties of the gold and silver are size and shape dependent. Of the various shapes reported in literature, triangular nanoprisms has tunable optical properties in the visible and near IR …

Failure Simulations At Multiple Length Scales In High Temperature Structural Alloys, Chao Pu

Doctoral Dissertations

A number of computational methodologies have been developed to investigate the deformation and damage mechanism of various structural materials at different length scale and under extreme loading conditions, and also to provide insights in the development of high-performance materials.

In microscopic material behavior and failure modes, polycrystalline metals of interest include heterogeneous deformation field due to crystalline anisotropy, inter/intra grain or phase and grain boundary interactions. Crystal plasticity model is utilized to simulate microstructure based polycrystalline materials, and micro-deformation information, such as lattice strain evolution, can be captured based on crystal plasticity finite element modeling (CPFEM) in ABAQUS. The comparison …

Electronic And Mechanical Material Properties From Dft Calculations, Usama Kamran, David Guzman, Alejandro Strachan

The Summer Undergraduate Research Fellowship (SURF) Symposium

Materials modeling provides a cost and time efficient method for studying their properties, especially in nanotechnology where length and time scales are not accessible experimentally. Our research focuses on developing a tool useful for both instructional and research purposes that calculates material properties. The tool relies on density functional theory (DFT) calculations to compute specific properties for a wide range of materials including semiconductors, insulators, and metals. A major goal with our tool was to keep the GUI very simple for novice users, such as students, while retaining an advanced option section for experienced users, such as researchers. The tool …

Traction-Separation Relationships For Hydrogen-Induced Grain Boundary Embrittlement In Nickel Via Molecular Dynamics Simulations, Wesley Allen Barrows

Graduate Theses and Dissertations

The deleterious effects of atomic and molecular hydrogen on the mechanical properties of metals have long been observed. Although several theories exist describing the mechanisms by which hydrogen negatively influences the failure of materials, a consensus has yet to be reached regarding the exact mechanism or combination of mechanisms. Two mechanisms have gained support in explaining hydrogen’s degradative role in non-hydride forming metals: hydrogen-enhanced localized plasticity and hydrogen-enhanced decohesion. Yet, the interplay between these mechanisms and microstructure in metallic materials has not been explained. Accordingly, for this thesis, the three main objectives are: (i) to develop a numerical methodology to …

Simulation Of Bio-Inspired Porous Battery Electrodes, Raju Gupta, R. Edwin Garcia, Rui Tu

The Summer Undergraduate Research Fellowship (SURF) Symposium

Advancement of technology has led to the increase in use of electronic devices. However, longer life of the rechargeable battery used in electronic devices is one of the biggest issue and demand in the world of electronic devices at present. Battery's performance is affected by the orientation, arrangement, shape and size, and porosity of the materials out of which battery electrodes are made. The goal of this project is to develop a set of numerical libraries that allow developing material micro structures that will allow increasing the performance of rechargeable batteries. We focused on the development of an algorithm that …

The Simulation Of Resonant Tunneling Diodes, Woodrow A. Gilbertson, Pengyu Long, Jim Fonseca, Gerhard Klimeck

The Summer Undergraduate Research Fellowship (SURF) Symposium

The goal of this project is to improve the simulation of an electrical device known as a Resonant Tunneling Diode (RTD). Diodes are in most electronic devices today, but RTDs have 10 times greater switching speeds than regular diodes. This increase in efficiency would have impacts from supercomputers to the next big cell phone. The increased functionality of the simulation tool will come from implementing more recent mathematical solvers and modeling techniques. The simulation tool makes use of a variant of Non-Equilibrium Green Functions (NEGF) with an effective mass approximation. The two contacts are treated as equilibrium regions and the …

Developing A Crystal Viewer Tool For Nanohub, Osiris V. Ntarugera, Gerhard Klimeck

Gerhard Klimeck

Most materials found in nature have their atoms arranged in a regular and repeated pattern known as crystalline structure; this is particularly true for metals. It is very important to understand the crystal structure of materials in order to predict their properties such as the electric conductivity, heat transfer, and more. Particularly, students and scholars in the field of material science need a way to visualize the different crystal structures. Atomic structures of elements are not visible to the naked eye. In that context, a computer based tool can be used to simulate and to visualize the crystal structures of …

Thin Electrical Double Layer Simulation Of Micro-Electrochemical Supercapacitors, Kaitlyn Fisher, Guoping Xiong, Timothy S. Fisher

The Summer Undergraduate Research Fellowship (SURF) Symposium

The deteriorating state of the environment has drawn many people to hybrid electric vehicles. Electrochemical micro-supercapacitors are of interest in this field because of their high power density relative to other micro-power sources. However, little is known about how the properties of the electrolyte used affect the performance of such devices. The first step of this investigation was to use thermoreflectance microscopy to measure the temperature change of the electrodes while charging and discharging supercapacitor samples. The components of these samples were graphitic petal electrodes with a Ti/Au covering (for enhanced light reflectance) on a SiO₂ base, with a …

Developing A Crystal Viewer Tool For Nanohub, Osiris V. Ntarugera, Gerhard Klimeck

The Summer Undergraduate Research Fellowship (SURF) Symposium

Most materials found in nature have their atoms arranged in a regular and repeated pattern known as crystalline structure; this is particularly true for metals. It is very important to understand the crystal structure of materials in order to predict their properties such as the electric conductivity, heat transfer, and more. Particularly, students and scholars in the field of material science need a way to visualize the different crystal structures. Atomic structures of elements are not visible to the naked eye. In that context, a computer based tool can be used to simulate and to visualize the crystal structures of …

Synthesis And Characterization Of Highly Textured Pt–Bi Thin Films, Xingzhong Li, Parashu Kharel, Shah R. Valloppilly, David J. Sellmyer

Nebraska Center for Materials and Nanoscience: Faculty Publications

Pt–Bi films were synthesized on glass and thermally oxidized silicon substrates by e-beam evaporation and annealing. The structures were characterized using X-ray diffraction (XRD) and transmission electron microscopy/selected area electron diffraction (TEM/SAED) techniques. Single-phase PtBi was obtained at an annealing temperature of 300°C, whereas a higher annealing temperature of 400°C was required to obtain the highly textured γ-PtBi2 phase. TEM/SAED analysis showed that the films annealed at 400°C contain a dominant γ-PtBi2 phase with a small amount of β-PtBi2 and α-PtBi2 phases. Both the PtBi and γ-PtBi2 phases are highly textured in these two kinds of film: the c-axis of …

Stochastic Analysis Of Electrostatic Mems Subjected To Parameter Variations, Nitin Agarwal, Narayana R. Aluru

PRISM: NNSA Center for Prediction of Reliability, Integrity and Survivability of Microsystems

This paper presents an efficient stochastic framework for quantifying the effect of stochastic variations in various design parameters such as material properties, geometrical features, and/or operating conditions on the performance of electrostatic microelectromechanical systems (MEMS) devices. The stochastic framework treats uncertainty as a separate dimension, in addition to space and time, and seeks to approximate the stochastic dependent variables using sparse grid interpolation in the multidimensional random space. This approach can be effectively used to compute important information, such as moments (mean and variance), failure probabilities, and sensitivities with respect to design variables, regarding relevant quantities of interest. The approach …