Engineering Commons^™

Thermal Conductivity And Mechanical Properties Of Interlayer-Bonded Graphene Bilayers, Afnan Mostafa

Masters Theses

Graphene, an allotrope of carbon, has demonstrated exceptional mechanical, thermal, electronic, and optical properties. Complementary to such innate properties, structural modification through chemical functionalization or defect engineering can significantly enhance the properties and functionality of graphene and its derivatives. Hence, understanding structure-property relationships in graphene-based metamaterials has garnered much attention in recent years. In this thesis, we present molecular dynamics studies aimed at elucidating structure-property relationships that govern the thermomechanical response of interlayer-bonded graphene bilayers.

First, we present a systematic and thorough analysis of thermal transport in interlayer-bonded twisted bilayer graphene (IB-TBG). We find that the introduction of interlayer C-C …

Molecular Modeling Of High-Performance Polymers, Sagar Umesh Patil

Dissertations, Master's Theses and Master's Reports

High-performance polymers are extensively used in the aerospace and aeronautics industries due to their low density, high specific strength, and high specific stiffness. These properties along with better infiltration with reinforcements [carbon nanotubes (CNTs), glass, etc.] capability make them an excellent candidate to fabricate Polymer Matrix Composites (PMCs) tailored for specific applications. The applications range from products used daily to deep space exploration. These materials are subjected to varying temperatures and pressures during fabrication and in service. Therefore, the evolution of their intrinsic properties needs to be studied and their ability to sustain extreme environmental conditions in outer space needs …

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 …

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 …

Metal Segregation During The Solidification Of Titanium-Aluminum Alloys For 3d Printing Applications, Jwala Parajuli

Master's Theses

Titanium-Aluminum alloys are one of the widely used alloys in multiple engineering applications. They are highly preferred in Selective Laser Melting (SLM) processes due to their low density, high melting temperature, and good strength. Segregation occurs during the solidification of most alloys and produces a non-uniform distribution of atoms. In SLM, segregation may depict the type of adhesion between the two deposited interfacial layers and the strength between the interphase between an already solidified layer and a new one, and overall, the quality of the printed part. In order to avoid segregation, the understanding of the segregation behavior at atomistic …

Transport Of Water And Ions Through Single-Walled Armchair Carbon Nanotubes: A Molecular Dynamics Study, Michelle Patricia Aranha

Doctoral Dissertations

The narrow hydrophobic interior of a carbon nanotube (CNT) poses a barrier to the transport of water and ions, and yet, unexpectedly, numerous experimental and simulation studies have confirmed fast water transport rates comparable to those seen in biological aquaporin channels. These outstanding features of high water permeability and high solute rejection of even dissolved ions that would typically require a lot of energy for separation in commercial processes makes carbon nanotubes an exciting candidate for desalination membranes. Extending ion exclusion beyond simple mechanical sieving by the inclusion of electrostatics via added functionality to the nanotube bears promise to not …

Molecular Dynamics Simulations Of Dna-Functionalized Nanoparticle Building Blocks On Gpus, Tyler Landon Fochtman

Graduate Theses and Dissertations

This thesis discusses massively parallel molecular dynamics simulations of nBLOCKs using graphical processing units. nBLOCKs are nanoscale building blocks composed of gold nanoparticles functionalized with single-stranded DNA molecules. To explore greater simulation time scales we implement our nBLOCK computational model as an extension to the coarse grain molecular simulator oxDNA. oxDNA is parameterized to match the thermodynamics of DNA strand hybridization as well as the mechanics of single stranded DNA and double stranded DNA. In addition to an in-depth review of our implementation details we also provide results of the model validation and performance tests. These validation and performance tests …

Molecular Modeling Of Aerospace Polymer Matrices Including Carbon Nanotube-Enhanced Epoxy, Matthew Radue

Dissertations, Master's Theses and Master's Reports

Carbon fiber (CF) composites are increasingly replacing metals used in major structural parts of aircraft, spacecraft, and automobiles. The current limitations of carbon fiber composites are addressed through computational material design by modeling the salient aerospace matrix materials. Molecular Dynamics (MD) models of epoxies with and without carbon nanotube (CNT) reinforcement and models of pure bismaleimides (BMIs) were developed to elucidate structure-property relationships for improved selection and tailoring of matrices.

The influence of monomer functionality on the mechanical properties of epoxies is studied using the Reax Force Field (ReaxFF). From deformation simulations, the Young’s modulus, yield point, and Poisson’s ratio …

Computational Optimization And Characterization Of Molecularly Imprinted Polymers, Jacob Jordan Terracina

Legacy Theses & Dissertations (2009 - 2024)

Molecularly imprinted polymers (MIPs) are a class of materials containing sites capable of selectively binding to the imprinted target molecule. Computational chemistry techniques were used to study the effect of different fabrication parameters (the monomer-to-target ratios, pre-polymerization solvent, temperature, and pH) on the formation of the MIP binding sites. Imprinted binding sites were built in silico for the purposes of better characterizing the receptor – ligand interactions. Chiefly, the sites were characterized with respect to their selectivities and the heterogeneity between sites.

Experimentally Validated 3d Md Model For Afm-Based Tip-Based Nanomanufacturing, Rapeepan Promyoo

Open Access Dissertations

In order to control AFM-based TBN to produce precise nano-geometry efficiently, there is a need to conduct a more focused study of the effects of different parameters, such as feed, speed, and depth of cut on the process performance and outcome. This is achieved by experimentally validating a MD simulation model of nanomachining, and using it to conduct parametric studies to guide AFM-based TBN. A 3D MD model with a larger domain size was developed and used to gain a unique insight into the nanoindentation and nanoscratching processes such as the effect of tip speed (e.g. effect of tip speed …

Lignin-Based Li-Ion Anode Materials Synthesized From Low-Cost Renewable Resources, Nicholas William Mcnutt

Doctoral Dissertations

In today’s world, the demand for novel methods of energy storage is increasing rapidly, particularly with the rise of portable electronic devices, electric vehicles, and the personal consumption and storage of solar energy. While other technologies have arguably improved at a rate that is exponential in accordance with Moore’s law, battery technology has lagged behind largely due to the difficulty in devising new electric storage systems that are simultaneously high performing, inexpensive, and safe.

In order to tackle these challenges, novel Li-ion battery anodes have been developed at Oak Ridge National Laboratory that are made from lignin, a low-cost, renewable …

Nanoscale Phonon Thermal Conductivity Via Molecular Dynamics, Jonathan M. Dunn

Open Access Theses

Molecular dynamics (MD) simulations provide a useful and simple means of calculating the nanoscale thermal properties of materials, which requires special analysis since the thermal properties of materials change when their dimensions reach the nanoscale. In this research, MD is used to investigate the nanoscale phonon thermal transport of materials that are attracting much interest in the areas of materials science and nuclear physics. In order to evaluate two distinct methods of calculating the thermal conductivity of materials using MD, the simulation methods are first applied to Si. Once an understanding of each simulation method is established, they are then …

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 …

The Interaction Mechanisms Of A Screw Dislocation With A Defective Coherent Twin Boundary In Copper, Qiongjiali Fang

Graduate College Dissertations and Theses

Σ3{111} coherent twin boundary (CTB) in face-centered-cubic (FCC) metals and alloys have been regarded as an efficient way to simultaneously increase strength and ductility at the nanoscale. Extensive study of dislocation-CTB interaction has been carried out by a combination of computer simulations, experiments and continuum theory. Most of them, however, are based on the perfect CTB assumption. A recent study [Wang YM, Sansoz F, LaGrange T, et al. Defective twin boundaries in nanotwinned metals. Nat Mater. 2013;12(8):697-702.] has revealed the existence of intrinsic kink-like defects in CTBs of nanotwinned copper through nanodiffraction mapping technique, and has confirmed the effect of …

Adsorption And Diffusion Of Gases In Nano-Porous Materials, Nethika Sahani Suraweera

Doctoral Dissertations

In this work, a systematic computational study directed toward developing a molecular-level understanding of gas adsorption and diffusion characteristics in nano-porous materials is presented. Two different types of porous adsorbents were studied, one crystalline and the other amorphous. Physisorption and diffusion of hydrogen in ten iso-reticular metal-organic frameworks (IRMOFs) were investigated. A set of nine adsorbents taken from a class of novel, amorphous nano-porous materials composed of spherosilicate building blocks and isolated metal sites was also studied, with attention paid to the adsorptive and diffusive behavior of hydrogen, methane, carbon dioxide and their binary mixtures. Both classes of materials were …

Multiscale Modeling Of The Hierarchical Structure Of Cellulose Nanocrystals, Fernando Luis Dri

Open Access Dissertations

Cellulose constitutes the most abundant renewable polymeric resource available today. It considered an almost inexhaustible source of raw material, and holds great promise in meeting increasing demands for environmentally friendly and biocompatible products. Key future applications are currently under development for the automotive, aerospace and textile industries. When cellulose fibers are subjected to acid hydrolysis, the fibers yield rod-like, highly crystalline residues called cellulose nanocrystals (CNCs). These particles show remarkable mechanical and chemical properties (e.g. Young Modulus ~200 GPa) within the range of other synthetically-developed reinforcement materials. Critical to the design of these materials are fundamental material properties, many of …

Molecular Dynamics Study Of Diffusion Of O2 Penetrates In Uncrosslinked Polydimethysiloxane (Pdms), Crosslinked Pdms, And Pdms-Based Nanocomposites, Varun Ullal

Graduate Theses and Dissertations

Molecular dynamics simulations are used to study diffusion of O₂ molecules in pure polydimethysiloxane (PDMS), crosslinked PDMS, and PDMS-based nanocomposites. The PDMS chains and penetrates are modeled using a hybrid interatomic potential which treats the Si-O atoms along the chain backbone explicitly while coarse-graining the methyl side groups and penetrates. By tracking the diffusion of penetrates in the system and subsequently computing their mean-squared displacement, diffusion coefficients are obtained. In pure PDMS models of varying molecular weight, diffusivity of the O₂2 penetrates is found to have an inverse relationship with chain length. Simulation models with longer chains …