Engineering Commons^™

The Stability Of Nanobubbles And Its Application In Contaminated Sediment Treatment, Shaini Dilsha Aluthgun Hewage

Dissertations

This dissertation consists of two sections. First, nanobubbles' stability and behavior are studied using experimental and theoretical approaches. Second, nanobubbles application combined with ultrasound to remediate contaminated sediments is discussed.

The stability study consists of four sections. (i). Laboratory investigation to determine bubble size distributions and zeta potentials for different gases, pH levels, temperatures, and salt conditions. (ii). A theoretical study based on the diffused double layer theory to explain nanobubbles' behavior in different NaCl concentrations. (iii). Nanobubbles' stability in electrolyte solutions under different ion valencies using deionized water, NaCl, Na₂SO₄, Na₃PO₄, …

Static And Dynamical Properties Of Multiferroics, Sayed Omid Sayedaghaee

Graduate Theses and Dissertations

Since the silicon industrial revolution in the 1950s, a lot of effort was dedicated to the research and development activities focused on material and solid-state sciences. As a result, several cutting-edge technologies are emerging including the applications of functional materials in the design and enhancement of novel devices such as sensors, highly capable data storage media, actuators, transducers, and several other types of electronic tools. In the last two decades, a class of functional materials known as multiferroics has captured significant attention because of providing a huge potential for new designs due to possessing multiple ferroic order parameters at the …

General-Purpose Coarse-Grained Toughened Thermoset Model For 44dds/Dgeba/Pes, Michael M. Henry, Stephen Thomas, Mone’T Alberts, Carla E. Estridge, Brittan Farmer, Olivia Mcnair, Eric Jankowski

Materials Science and Engineering Faculty Publications and Presentations

The objective of this work is to predict the morphology and material properties of crosslinking polymers used in aerospace applications. We extend the open-source dybond plugin for HOOMD-Blue to implement a new coarse-grained model of reacting epoxy thermosets and use the 44DDS/DGEBA/PES system as a case study for calibration and validation. We parameterize the coarse-grained model from atomistic solubility data, calibrate reaction dynamics against experiments, and check for size-dependent artifacts. We validate model predictions by comparing glass transition temperatures measurements at arbitrary degree of cure, gel-points, and morphology predictions against experiments. We demonstrate for the first time in molecular simulations …

Analysis The Nano Contact Force Of Single Crystal Copper In Contact And Separation Processes, Jianmeng Huang, Jingjing Chen

Journal of System Simulation

Abstract: On the basis of considering the adhesive force and copper substrate elastic-plastic deformation, the contact and separation processes between diamond indenter and copper substrate are simulated based on EAM and Morse potentials and Verlet algorithm. The results show that, when diamond indenter approaches slowly to copper substrate during the contact process, some atoms at the top level of substrate happened “snap back” phenomenon significantly due to the gravity became the main interaction force. Furthermore, it can be seen that the contact force and the accumulation phenomenon of dislocation atoms increase gradually with the increment of diamond displacements. During in …

Computational Materials Science And Engineering: Model Development And Case Study, Yihan Xu

Theses and Dissertations

This study presents three tailored models for popular problems in energy storage and biological materials which demonstrate the application of computational materials science in material system development in these fields. The modeling methods can be extended for solving similar practical problems and applications.

In the first application, the thermo-mechanical stress concentrated region in planar sodium sulfur (NaS) cells with large diameter and different container materials has been estimated as well as the shear and normal stresses in these regions have been quantified using finite-element analysis (FEA) computation technique. It is demonstrated that the primary failure mechanism in the planar NaS …

Molecular Level Mechanical Properties Of Ultra High Temperature Ceramics And Their Nanocomposites, Md Riaz Kayser

Mechanical and Aerospace Engineering Dissertations

Ultra High-Temperature Ceramics (UHTC) have been of great interest in the spacecraft, aerospace, and aeronautic industry due to their high melting point and their potential application as a protective material for the stagnation areas of leading edges. In this work, the effect of nanoparticle reinforcement for achieving tailored mechanical properties of UHTC’s has been studied. Two different material systems have been considered, namely the ZrB2-based and the HfO2-based nanocomposites. In the first study, the grain boundary driven mechanical behavior of polycrystalline ZrB2 and ZrC-ZrB2 nanocomposites using large-scale molecular dynamics simulations have been performed. The atomistic models of polycrystalline ZrB2 and …

Improving Thermal Conduction Across Cathode/Electrolyte Interfaces In Solid-State Lithium-Ion Batteries By Hierarchical Hydrogen-Bond Network, Jinlong He, Lin Zhang, Ling Liu

Mechanical and Aerospace Engineering Student Publications and Presentations

Effective thermal management is an important issue to ensure safety and performance of lithium-ion batteries. Fast heat removal is highly desired but has been obstructed by the high thermal resistance across cathode/electrolyte interface. In this study, self-assembled monolayers (SAMs) are used as the vibrational mediator to tune interfacial thermal conductance between an electrode, lithium cobalt oxide (LCO), and a solid state electrolyte, polyethylene oxide (PEO). Embedded at the LCO/PEO interface, SAMs are specially designed to form hierarchical hydrogen-bond (H-bond) network with PEO. Molecular dynamics simulations demonstrate that all SAM-decorated interfaces show enhanced thermal conductance and dominated by H-bonds types. The …

Interaction Of Particle-Particle And Particle-Bubble In Water:Molecular Dynamics Simulation, Qingqun Luo, Jieming Yang

Journal of System Simulation

Abstract: Graphene and a bulk of gas were used to represent a part of particle and a part of bubble, respectively, and their interactions in liquid water with dissolved gas were simulated. Changes of the structural phase diagram, the gas density, and the potential of mean force were analyzed. The results show that the interactions of particle-particle and particle-bubble are both related to the nanobubble bridges therein. The forming processes of nanobubble bridges were shown in details. The range of nanobubble bridges and the energy change of the system were quantitatively calculated.

Graphene/Oxide Interactions With Polymer Networks Modeled Using Molecular Dynamics, Matthew Alan Reil

Electronic Theses and Dissertations

Due to its unique physical properties, graphene has shown great promise as an additive to Polymer Matrix Composites (PMCs) for material property enhancement. Achieving homogeneous dispersion of the graphene platelets within a polymeric network is critical to realizing these enhancements. Research has shown that achieving homogeneous dispersion of graphene platelets within PMCs is challenging as graphene is immiscible with most polymeric networks. This work used Molecular Dynamics (MD) simulations to demonstrate dispersion of graphene platelets within PMCs is inhibited by molecular surface charge potentials. Further simulations were conducted to demonstrate functionalized forms of graphene, specifically graphene oxide, have altered surface …

Perspective On Coarse-Graining, Cognitive Load, And Materials Simulation, Eric Jankowski, Nealee Ellyson, Jenny W. Fothergill, Michael M. Henry, Mitchell H. Leibowitz, Evan D. Miller, Mone't Alberts, Jamie D. Guevara, Chris D. Jones, Mia Klopfenstein, Kendra K. Noneman, Rachel Singleton, Matthew L. Jones

Materials Science and Engineering Faculty Publications and Presentations

The predictive capabilities of computational materials science today derive from overlapping advances in simulation tools, modeling techniques, and best practices. We outline this ecosystem of molecular simulations by explaining how important contributions in each of these areas have fed into each other. The combined output of these tools, techniques, and practices is the ability for researchers to advance understanding by efficiently combining simple models with powerful software. As specific examples, we show how the prediction of organic photovoltaic morphologies have improved by orders of magnitude over the last decade, and how the processing of reacting epoxy thermosets can now be …

Understanding Grain Boundary And Stress Concentration Effects On Strengthening Mechanisms In Nanotwinned Metals, Qiongjiali Fang

Graduate College Dissertations and Theses

The superior strength and large tensile plasticity of nanotwinned (nt) face-centered-cubic metals have been explained by different twin size-dependent dislocation mechanisms and their inherent strengthening/softening effects. Grain boundary (GB) plasticity generally induces softening in nanocrystalline metals; however, our current understanding of the role of GBs in plasticity of nt metals remains limited. Contradicting reports exist in literature on how twin size influences stress concentration at GB – twin boundary (TB) intersections, which facilitates dislocation nucleation. In this thesis, molecular dynamics (MD) simulations and finite element analysis (FEA) were used to study the effects of GB plasticity and stress concentrations, on …

Coarse-Grained Dynamically Accurate Simulations Of Ionic Liquids At Vacuum-Interface, Tyler D. Stoffel

Theses and Dissertations--Mechanical Engineering

Ionic liquids, possessing improved properties in many areas of technical application, are excellent candidates as components in development of next-generation technology, including ultra-high energy batteries. If they are thus applied, however, extensive interfacial analysis of any selected ionic configuration will likely be required. Molecular dynamics (MD) provides an advantageous route by which this may be accomplished, but can fall short in observing some phenomena only present at larger time/length scales than it can simulate. Often times this is approached by coarse-graining (CG), with which scope of simulation can be significantly increased. However, coarse-grained MD systems are generally known to produce …