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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 Dynamics Study Of Characterization In Metal-Free Friction Materials, Yizhan Zhang

Electronic Theses and Dissertations

Metallic friction materials currently used in industry may adversely impact the environment. Substitutions for metals in friction materials, on the other hand, can introduce operational safety issues and other unforeseeable issues such as thermal-mechanical instabilities and insufficient strength. In view of it, this dissertation focuses on developing different kinds of materials from simple structure to complex structure and evaluating the material properties with the assistance of molecular dynamics (MD) tools at the nano scale.

First, the concept of the contacted surfaces in friction at the atomic scale was introduced in order to get accurate understanding of the friction process compared …

Establishing Physical And Chemical Mechanisms Of Polymerization And Pyrolysis Of Phenolic Resins For Carbon-Carbon Composites, Ivan Gallegos, Josh Kemppainen, Jacob R. Gissinger, Malgorzata Kowalik, Adri Van Duin, Kristopher E. Wise, S. Gowtham, Gregory Odegard

Michigan Tech Publications, Part 2

The complex structural and chemical changes that occur during polymerization and pyrolysis critically affect material properties but are difficult to characterize in situ. This work presents a novel, experimentally validated methodology for modeling the complete polymerization and pyrolysis processes for phenolic resin using reactive molecular dynamics. The polymerization simulations produced polymerized structures with mass densities of 1.24 ± 0.01 g/cm3 and Young's moduli of 3.50 ± 0.64 GPa, which are in good agreement with experimental values. The structural properties of the subsequently pyrolyzed structures were also found to be in good agreement with experimental X-ray data for the phenolic-derived carbon …

Atomistic Simulations Of Twin Facets Associated With Three-Dimensional { []011 } Twins In Magnesium, Qiyu Zeng, Mingyu Gong, Houyu Ma, Yao Shen, Jian-Feng Nie, Jian Wang, Yue Liu

Department of Mechanical and Materials Engineering: Faculty Publications

Twinning is a deformation mechanism that creates three-dimensional (3D) twin domains through the migration of twin facets. This occurs via the nucleation and glide of twinning disconnections (TDs), which can pile up to create twin facets. A comprehensive under- standing of twin facets associated with 3D twins, including their atomic structures and energies, is crucial for understanding deformation twinning. In this study, we propose a molecular statics/dynamics (MS/MD) approach to determine characteristic twin facets enclosing 3D non-equilibrium/equilibrium { [] 011 } twin domains, which has been much less studied than the counterpart { [] 012 } twin domains. The stability …

Boron Nitride Nanotubes: Force Field Parameterization, Epoxy Interactions, And Comparison With Carbon Nanotubes For High-Performance Composite Materials, Swapnil S. Bamane, Michael B. Jakubinek, Krishan Kanhaiya, Behnam Ashrafi, Hendrik Heinz, Gregory Odegard

Michigan Tech Publications

Boron nitride nanotubes (BNNTs) are a very promising reinforcement for future high-performance composites because of their excellent thermo-mechanical properties. To take full advantage of BNNTs in composite materials, it is necessary to have a comprehensive understanding of the wetting characteristics of various high-performance resins. Molecular dynamics (MD) simulations provide an accurate and efficient approach to establish the contact angle values of engineering polymers on reinforcement surfaces, which offers a measure for the interaction between the polymer and reinforcement. In this research, MD simulations and experiments are used to determine the wettability of various epoxy systems on BNNT surfaces. The reactive …

Study Of Nanocomposite Materials Using Molecular Dynamics, Prashik Sunil Gaikwad

Dissertations, Master's Theses and Master's Reports

There is an increase in demand for new lightweight structural materials in the aerospace industry for more efficient and affordable human space travel. Polymer matrix composites (PMCs) with reinforcement material as carbon nanotubes (CNTs) have shown exceptional increase in the mechanical properties. Flattened carbon nanotubes (flCNTs) are a primary component of many carbon nanotube (CNT) yarn and sheet materials, which are promising reinforcements for the next generation of ultra-strong composites for aerospace applications. These flCNT/polymer materials are subjected to extreme pressure and temperature during curing process. Therefore there is a need to investigate the evolution of properties during the curing …

Multiscale Investigation Of Freeze Cast Process And Ion Transport For Graphene Aerogel Electrodes, Yu-Kai Weng

Doctoral Dissertations

Effective use of renewable energy resources has been regarded as the most promising solution to climate emergency and energy crisis. However, the fluctuating and intermittent nature of renewable resources causes stability issues in the electric grid. High-capacity electrical energy storage is essential to stabilize the electric power supply using renewable resources. Among various types of energy storage systems, organic redox flow battery (ORFB) has attracted attentions due to their high stability, flexibility, low cost, and environmental compatibility, but the performance of the ORFB still needs a significant improvement due to their low energy or current density. Specifically, even though the …

A Numerical Simulation Of The Powder Bed Additive Manufacturing Process With Molecular Dynamics Simulation, Yeasir Mohammad Akib

Theses and Dissertations

Many manufacturing industries utilize powder bed fusion (PBF) since it can produce microscale precision 3D parts. During PBF, powder particles are selectively fused layer by layer using thermal energy. The build quality in the PBF process relies heavily on powder bed properties and thermal energy deposition. Powder flowability, spreadability, and packing fraction are some of the insightful factors that determine the quality of the powder bed. In this study, a two-dimensional powder bed is developed using the LAMMPS package. A cloud-based pouring of powders with varying volumes and initialization is adopted for the work. A blade-type and circular recoater is …

Shear Localization In The Metallic Nanolayered Composites, Shujing Dong

Theses and Dissertations

In this dissertation, the influences of layer thickness (h), interface orientation relationship (OR) and dislocation slip activities on shear band (SB) formation mechanisms was investigated by means of molecular dynamics (MD) simulations.

The effect of h and dislocation slip systems on the shear localization in Cu-FCC/Nb-BCC MNCs was studied. The strain softening observed in those samples was triggered by the SB formation. The microstructure evolutions and dislocation slips revealed that the unsymmetrical dislocation transmission across the interface induces the shear localization and promotes the SB formation. The quantitative analysis of the change in the separation distance of initially …

A Molecular Dynamics Study Of The Laser Sintering Process And Subsequent Mechanical Properties Of Γ-Tial Nanoparticles, Eleanor Dickens

Honors Theses

Using molecular dynamics (MD) simulations, the laser sintering additive manufacturing process is investigated through the observation of γ-TiAl nanoparticles. This process is conducted using both uni-directional chain and stacking configurations. By mimicking the heating process and varying laser sintering parameters such as heating rater, sintering temperature, and particle orientation, the fusion behavior and resulting products are analyzed for both chain and stacking NP patterns. In of single chain cases, it is noticed that slower heating rates and higher melting temperatures yield larger neck growth between each individual particle and thus produce a more stable product. This leads to stronger mechanical …

Predictive Computational Materials Modeling With Machine Learning: Creating The Next Generation Of Atomistic Potential Using Neural Networks, Mashroor Shafat Nitol

Theses and Dissertations

Machine learning techniques using artificial neural networks (ANNs) have proven to be effective tools to rapidly mimic first principles calculations. These tools are capable of sub meV/atom accuracy while operating with linear scaling with respect to the system size. Here novel interatomic potentials are constructed based on the rapid artificial neural network (RANN) formalism. This approach generates precise force fields for various metals that have historically been difficult to describe at the atomic scale. These force fields can be utilized in molecular dynamics simulations to provide new physical insights. The RANN formalism, which is incorporated into a LAMMPS molecular dynamics …

Molecular Dynamics Study Of Atomic Diffusion In Cantor High Entropy Alloy In The Selective Laser Melting Process, Mathew Z. Farias

Theses and Dissertations

High entropy alloys (HEAs) are compositionally complex alloys that are comprised of 5 or more principle elements at near equimolar concentrations. The Selective Laser Melting (SLM) method generally melts pure elemental powders or prefabricated alloy powders, this process allows for the production of heterogeneous structures that would be difficult to create through more conventional means. In-situ alloying in SLM, or Laser Additive Alloying (LAA), using pure elemental powders is a promising means of producing what would otherwise be costly and difficult to fabricate products with less defects using prefabricated powders, therefore this new approach could enable the ability to …

Equations Of State For Warm Dense Carbon From Quantum Espresso, Derek J. Schauss

Theses and Dissertations

Warm dense plasma is the matter that exists, roughly, in the range of 10,000 to 10,000,000 Kelvin and has solid-like densities, typically between 0.1 and 10 grams per centimeter. Warm dense fluids like hydrogen, helium, and carbon are believed to make up the interiors of many planets, white dwarfs, and other stars in our universe. The existence of warm dense matter (WDM) on Earth, however, is very rare, as it can only be created with high-energy sources like a nuclear explosion. In such an event, theoretical and computational models that accurately predict the response of certain materials are thus very …

Non-Equilibrium Behavior Of Large-Scale Axial Vortex Cores, Robert L. Ash, Irfan R. Zardadkhan

Mechanical & Aerospace Engineering Faculty Publications

A logical basis for incorporating pressure non-equilibrium and turbulent eddy viscosity in an incompressible vortex model is presented. The infrasonic acoustic source implied in our earlier work has been examined. Finally, this non-equilibrium turbulent vortex core is shown to dissipate mechanical energy more slowly than a Burgers vortex, helping us to explain the persistence of axial vortices in nature. Recent molecular dynamics simulations replicate aspects of this non-equilibrium pressure behavior.

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 …

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 …

Combined Molecular Dynamics And Phase Field Simulation Of Crystal Melt Interfacial Properties And Microstructure Evolution During Rapid Solidification Of Ti-Ni Alloys, Sepideh Kavousi

LSU Doctoral Dissertations

Phase field method has become a popular tool to investigate the microstructure evolution during the solidification. Quantitative predictions using this method is still limited, and in this dissertation, we try to study this problem from different perspectives.

Most of the phase field models consider the solid-liquid interface to be in local equilibrium. Solidification during some manufacturing processes like selective laser melting, and electron beam additive manufacturing is rapid and far from equilibrium which can result in supersaturated solid solutions, segregation-free crystals, or metastable phases. Before obtaining any conclusions from the phase field simulations, we must know the answer for “which …

An Atomistic Approach For The Survey Of Dislocation-Grain Boundary Interactions In Fcc Nickel, Devin William Adams

Theses and Dissertations

It is well known that grain boundaries (GBs) have a strong influence on mechanical properties of polycrystalline materials. Not as well-known is how different GBs interact with dislocations to influence dislocation movement. This work presents a molecular dynamics study of 33 different FCC Ni bicrystals subjected to mechanical loading to induce incident dislocation-GB interactions. The resulting simulations are analyzed to determine properties of the interaction that affect the likelihood of transmission of the dislocation through the GB in an effort to better inform mesoscale models of dislocation movement within polycrystals. It is found that the ability to predict the slip …

Computational Studies Of Thermal Properties And Desalination Performance Of Low-Dimensional Materials, Yang Hong

Department of Chemistry: Dissertations, Theses, and Student Research

During the last 30 years, microelectronic devices have been continuously designed and developed with smaller size and yet more functionalities. Today, hundreds of millions of transistors and complementary metal-oxide-semiconductor cells can be designed and integrated on a single microchip through 3D packaging and chip stacking technology. A large amount of heat will be generated in a limited space during the operation of microchips. Moreover, there is a high possibility of hot spots due to non-uniform integrated circuit design patterns as some core parts of a microchip work harder than other memory parts. This issue becomes acute as stacked microchips get …

Predicting The Mechanical Properties Of Nanocomposites Reinforced With 1-D, 2-D And 3-D Nanomaterials, Scott Edward Muller

Graduate Theses and Dissertations

Materials with features at the nanoscale can provide unique mechanical properties and increased functionality when included as part of a nanocomposite. This dissertation utilizes computational methods at multiple scales, including molecular dynamics (MD) and density functional theory (DFT), and the coupled atomistic and discrete dislocation multiscale method (CADD), to predict the mechanical properties of nanocomposites possessing nanomaterials that are either 1-D (carbyne chains), 2-D (graphene sheets), or 3-D (Al/amorphous-Si core-shell nanorod).

The MD method is used to model Ni-graphene nanocomposites. The strength of a Ni-graphene nanocomposite is found to improve by increasing the gap between the graphene sheet and a …

Shock Compaction Of Graphene Doped Yttria Stabilized Zirconia: An Experimental And Computational Study, Christopher Rueben Johnson

Master's Theses (2009 -)

Yttria stabilized zirconia (YSZ) is a broadly used ceramic due to its impeccable hardness and thermal stability. Limitations of the material, however, subsist within its fracture toughness. Literature indicates that shock consolidation may enable production of composite YSZ and graphene mixtures with improved fracture toughness and other material properties while maintaining the material’s nanostructure dimensionality. Therefore, investigation of the compaction phenomena at non-equilibrium states will provide informative results to be used in the fabrication of bulk graphene-YSZ composites. Computational molecular dynamics (MD) simulations and impact experiments are conducted to explore and characterize the dynamic response of the YSZ variants. Molecular …

Interactions Between Dislocations And Three-Dimensional Annealing Twins In Face Centered Cubic Metals, Yanxiang Liang, Xiaofang Yang, Mingyu Gong, Guisen Liu, Qing Liu, Jian Wang

Department of Mechanical and Materials Engineering: Faculty Publications

Annealing twins often form in metals with a face centered cubic structure during thermal and mechanical processing. Here, we conducted molecular dynamic (MD) simulations for copper and aluminum to study the interaction processes between {1 1 1}1/2 <1 1 0> dislocations and a three-dimensional annealing twin. Twin boundaries are characterized with Σ3{1 1 1} coherent twin boundaries (CTBs) and Σ3{1 1 2} incoherent twin boundaries (ITBs). MD results revealed that dislocation-ITB interactions affect slip transmission for a dislocation crossing CTBs, facilitating the nucleation of Lomer dislocation.

Direct Polymer Grafting As A Method Of Maintaining The Mechanical Properties Of Cellulose Nanocrystals In The Presence Of Moisture, Mary Elizabeth Breen-Lyles

Graduate Research Theses & Dissertations

Cellulose nanocrystals (CNCs) are a distinctive nanomaterial derived from cellulose, the most abundant natural polymer on Earth, and the primary reinforcing structural component of cellulose fibrils found within the plant cell wall. These nanocrystals exhibit mechanical properties comparable to synthetic aramid fibers but are advantageous as they are biodegradable, renewable, and can be produced sustainably as they are predominantly extracted from naturally occurring cellulosic materials. These qualities make it a sustainable, highly renewable and environmentally friendly material to be used in place of synthetic materials in a variety of applications. With their high surface area to volume ratio, low level …

Effect Of Turbostratic Orientations And Confined Fluid On Mechanical Strength Of Bi-Layer Graphene: A Molecular Dynamics Study, Nil B. Dhankecha

Theses

The rise of graphene as a reinforcement material in the last decade has been exponential owing to its superior mechanical properties. This one atom thick 2D material is applicable in many industries related to nanomechanical, nanoelectronics and optical devices. Despite its strength and superior properties, single-layer graphene tends to be unstable in a free-standing form. This led to active use of bi-layer and multilayered graphene in many of the above-stated applications. Though properties of single-layer graphene have been extensively investigated both computationally as well as experimentally for over a decade, bilayer graphene and its turbostratic form are still under research. …

Stress Modulated Grain Boundary Mobility, Derek Michael Lontine

Theses and Dissertations

This thesis consists of a thermodynamically based kinetic model that more accurately predicts grain boundary mobility (GBM) over a large range of thermodynamic states including changes in temperature, pressure and shear stress. The form of the model was validated against calculated GBM values for Al bicrystals via molecular dynamics (MD) simulations. A total of 98,786 simulations were performed (164 different GBs, each with a minimum of 250 different thermodynamic states, and 2 different driving forces). Methodology for the computation of the GBM via MD simulations is provided. The model parameters are directly linked to extensive thermodynamic quantities and suggest potential …

Improved Embedded Atom Method Potentials For Metal Hydride Systems, Robert Fuller

Theses, Dissertations and Capstones

Metal hydride systems are an important research topic in materials science because of their many practical, industrial, and scientific applications. Therefore, the development of reliable and efficient interatomic potentials for metal hydrides systems, to be utilized in molecular simulations, can be of great value in accelerating the research in this field. In this research, fully analytical interatomic Embedded Atom Method (EAM) potentials are developed for the PdAgH system. Ab initio simulations were performed to obtain the properties of selected PdAgH structures for fitting. The potentials are fit utilizing the central atom method without employing time-consuming molecular dynamics simulations in the …

Modal Phonon Transport Across Interfaces By Non-Equilibrium Molecular Dynamics Simulation, Yang Zhong, Tianli Feng, Xiulin Ruan

The Summer Undergraduate Research Fellowship (SURF) Symposium

Phonons represent the quantization of lattice vibration, responsible for heat transfer in semiconductors and dielectrics. Phonon heat conduction across interfaces is crucially important for the thermal management of real-life devices such as smartphones, electric vehicles, and satellites. Although recent studies have broadly investigated spectral phonon contribution to lattice thermal conductivity, the mechanism of phonon modal transport across interfaces is still not well-understood. Previous models, including the acoustic mismatch model (AMM) and diffuse mismatch model (DMM), only consider elastic process while neglecting inelastic phonon contributions. Herein, we employ spectral Non-Equilibrium Molecular Dynamics Simulation (NEMD) to probe the temperature and heat flux …

Multiscale Modeling: Thermal Conductivity Of Graphene/Cycloaliphatic Epoxy Composites, Sorayot Chinkanjanarot

Dissertations, Master's Theses and Master's Reports

The thermal property of epoxy as the binder in the Carbon Fiber (CF) composites, especially thermal conductivity is important to achieve the advance technology and to improve the performance of materials. Multiscale modeling including molecular dynamic (MD) modeling and micromechanical modeling is used to study the properties of neat Cycloaliphatic Epoxies (CE) and Graphene nanoplatelet (GNP)/CE with and without covalent functionalization.

The thermal properties (glass-transition temperature, thermal expansion coefficient, and thermal conductivity) and mechanical properties of CE system are investigated by MD modeling using OPLS-All Atom force field. A unique crosslinking technique is developed to achieve the cured CE models …

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 …

Relative Contributions Of Inelastic Phonon Scattering And Elastic Phonon Scattering To Thermal Boundary Conductance Across Solid Interfaces, Mengxi Zhao, Zexi Lu, Xiulin Ruan

The Summer Undergraduate Research Fellowship (SURF) Symposium

The knowledge of inelastic phonon scattering is crucial for the understanding of thermal boundary conductance across solid interfaces. Several traditional theoretical models such as the acoustic mismatch model (AMM) and the diffuse mismatch model (DMM) assume that the elastic phonon scattering drives the thermal transport across the interface. But there are experiments indicating that the inelastic phonon scattering plays an important part in the interfacial thermal energy conduction as well. We use nonequilibrium molecular dynamics (NEMD) to predict the inelastic phonon conductance across Cu/Si interface. Temperature distribution across Cu/Si interface has been obtained from the simulation results, and a temperature …