Engineering Commons^™

Atomistic And Mesoscale Modeling Of Microstructure Development During Solid-State Sintering, Omar Hussein

All Dissertations

Interfaces are ubiquitous in materials systems, and they influence the processing and properties of nearly all engineering and functional materials. Examples include grain boundaries (GBs) in polycrystalline materials, free surfaces in nanoparticles, and phase boundaries in multiphase materials. Therefore, understanding and controlling interfacial processes is a key aspect of materials design and discovery efforts.

Recent developments in advanced manufacturing and synthesis techniques have enabled the fabrication of materials architectures with intricate nanoscale features. Of particular interest is solid-state sintering, known for creating complex and high-precision geometries with controlled microstructures. While sintering science has been the subject of active research, very …

Atomistic And Mesoscale Modeling Of Microstructure Development During Solid-State Sintering, Omar Marwan Isa Hussein

All Dissertations

Interfaces are ubiquitous in materials systems, and they influence the processing and properties of nearly all engineering and functional materials. Examples include grain boundaries (GBs) in polycrystalline materials, free surfaces in nanoparticles, and phase boundaries in multiphase materials. Therefore, understanding and controlling interfacial processes is a key aspect of materials design and discovery efforts. Recent developments in advanced manufacturing and synthesis techniques have enabled the fabrication of materials architectures with intricate nanoscale features. Of particular interest is solid-state sintering, known for creating complex and high-precision geometries with controlled microstructures. While sintering science has been the subject of active research, very …

Molecular Dynamics Simulations Of The Spontaneous Deformation And Auxetics Behavior During Tensile Test Of A Nematic Liquid Crystal Elastomer Model, Haoran Wang, Nanang Mahardika

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Nematic liquid crystal elastomers (LCEs) are advanced materials known for their shape-changing capability in response to external stimuli such as heat, light and electromagnetic fields. This makes them excellent candidates for applications like soft robotics and energy harvesting. While studies on their physical behavior have shed light on the complex nonlinear mechanics of LCEs, investigations through all-atom molecular dynamics (MD) simulations remain an underutilized avenue compared to experimental and theoretical analyses. This limited use is primarily due to the lack of well-established frameworks for conducting high-fidelity atomistic simulations of LCEs. To bridge this gap, we introduce an all-atom MD simulation …

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 …

Compatibility Investigation Of Waste Plastics In Bitumen Via A Molecular Dynamics Method, Hui Yao, Xin Li, Hancheng Dan, Qingli Dai, Zhanping You

Michigan Tech Publications, Part 2

The compatibility between waste plastic polymers and bitumen is the most challenging issue hindering the improvement of modified bitumen performance. The current practice of recycled waste plastics includes the use of polyvinyl chloride (PVC), polypropylene (PP), polyethylene (PE), etc. This study was designed to investigate the compatibility of different waste plastic polymers with bitumen binders by conducting molecular dynamics (MD) simulations at different temperatures. The molecular models of these materials were constructed in this study for the compatibility analysis, and they include the base bitumen, polymers (PVC, PP, and PE), polymer- bitumen blending systems. Using the output and related calculations …

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 …

A Polarizable Molecular Dynamics Potential For Molten Salt Property Prediction, Jared Thurgood

Theses and Dissertations

The present study attempts to find an alternate computational tool to model the complex physical interactions within the molten salt FLiNaK in a way that is both efficient and accurate. Additionally, this study seeks to describe the effects of several different types of impurities on the FLiNaK salt system. This study selects two different polarizable force fields, the AMOEBA polarizable approach and the polarizable ion model, to determine the density and the structure of the impure FLiNaK salt mixtures at typical operating temperatures in molten salt reactors (between 500-900 °C). This study conducts ab initio molecular dynamics (AIMD) simulations and …

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 …

Development Of The Tlvmie Force Field And A Standardized Methodology For Improved Pure-Component And Mixture Liquid Viscosity Predictions, Daniel J. Carlson

Theses and Dissertations

Existing viscosity prediction methods and relevant literature are reviewed. An exhaustive review of group contribution, corresponding states, and interpolative prediction methods finds that even the best of these models produces large prediction errors and often require significant experimental data. Molecular dynamics simulation techniques for viscosity prediction are evaluated and compared to one another to determine the best choice for this work. A thorough investigation finds that Equilibrium Molecular Dynamics (EMD) simulations are the best option for reproducible and reliable liquid viscosity predictions. The many tuning parameters available in molecular dynamics simulations are investigated for their effects on prediction uncertainty and …

Molecular Dynamic Studies Of Dye–Dye And Dye–Dna Interactions Governing Excitonic Coupling In Squaraine Aggregates Templated By Dna Holliday Junctions, German Barcenas, Austin Biaggne, Olga A. Mass, William B. Knowlton, Bernard Yurke, Lan Li

Materials Science and Engineering Faculty Publications and Presentations

Dye molecules, arranged in an aggregate, can display excitonic delocalization. The use of DNA scaffolding to control aggregate configurations and delocalization is of research interest. Here, we applied Molecular Dynamics (MD) to gain an insight on how dye–DNA interactions affect excitonic coupling between two squaraine (SQ) dyes covalently attached to a DNA Holliday junction (HJ). We studied two types of dimer configurations, i.e., adjacent and transverse, which differed in points of dye covalent attachments to DNA. Three structurally different SQ dyes with similar hydrophobicity were chosen to investigate the sensitivity of excitonic coupling to dye placement. Each dimer configuration was …

Probing Dna Structural Heterogeneity By Identifying Conformational Subensembles Of A Bicovalently Bound Cyanine Dye, Matthew S. Barclay, Azhad U. Chowdhury, Austin Biaggne, Jonathan S. Huff, Nicholas D. Wright, Paul H. Davis, Lan Li, William B. Knowlton, Bernard Yurke, Ryan D. Pensack, Daniel B. Turner

Materials Science and Engineering Faculty Publications and Presentations

DNA is a re-configurable, biological information-storage unit, and much remains to be learned about its heterogeneous structural dynamics. For example, while it is known that molecular dyes templated onto DNA exhibit increased photostability, the mechanism by which the structural dynamics of DNA affect the dye photophysics remains unknown. Here, we use femtosecond, two-dimensional electronic spectroscopy measurements of a cyanine dye, Cy5, to probe local conformations in samples of single-stranded DNA (ssDNA–Cy5), double-stranded DNA (dsDNA–Cy5), and Holliday junction DNA (HJ–DNA–Cy5). A line shape analysis of the 2D spectra reveals a strong excitation–emission correlation present in only the dsDNA–Cy5 complex, which is …

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 …

Development Of Interatomic Potential Of High Entropy Diborides With Artificial Intelligence Approach To Simulate The Thermo-Mechanical Properties, Nur Aziz Octoviawan

MSU Graduate Theses

The interatomic potentials designed for binary/high entropy diborides and ultra-high temperature composites (UHTC) have been developed through the implementation of deep neural network (DNN) algorithms. These algorithms employed two different approaches and corresponding codes; 1) strictly local & invariant scalar-based descriptors as implemented in the DEEPMD code and 2) equivariant tensor-based descriptors as included in the ALLEGRO code. The samples for training and validation sets of the forces, energy, and virial data were obtained from the ab-initio molecular dynamics (AIMD) simulations and Density Functional Theory (DFT) calculations, including the simulation data from the ultra-high temperature region (> 2000K). The study …

Machine Learning Strategies For Potential Development In High-Entropy Driven Nickel-Based Superalloys, Marium Mostafiz Mou

MSU Graduate Theses

In this study, I developed Deep Learning interatomic potentials to model a multi-phase and multi-component system of Ni-based Superalloys. The system has up to three major phase constituents, namely Gamma, Gamma Prime, and Transition-metal rich Carbide. I utilized invariant scalar-based and/or equivariant, tensor-based neural network (NN) approach as implemented in DEEPMD, NEQUIP/ALLEGRO codes, respectively, and Moment Tensor Potential (MTP). For the training and validation sets, I employed the ab-initio molecular dynamics (AIMD) trajectory results and ground state DFT calculations, including the energy, force, and virial database from highly diverse compositions, temperatures, and pressures following a “High Entropy Strategy.” The Deep …

Identification Of Proteins Involved In Cell Membrane Permeabilization By Nanosecond Electric Pulses (Nsep), Giedre Silkuniene, Uma Mangalanathan, Alessandra Rossi, Peter A. Mollica, Andrei G. Pakhomov, Olga N. Pakhomova

Bioelectrics Publications

The study was aimed at identifying endogenous proteins which assist or impede the permeabilized state in the cell membrane disrupted by nsEP (20 or 40 pulses, 300 ns width, 7 kV/cm). We employed a LentiArray CRISPR library to generate knockouts (KOs) of 316 genes encoding for membrane proteins in U937 human monocytes stably expressing Cas9 nuclease. The extent of membrane permeabilization by nsEP was measured by the uptake of Yo-Pro-1 (YP) dye and compared to sham-exposed KOs and control cells transduced with a non-targeting (scrambled) gRNA. Only two KOs, for SCNN1A and CLCA1 genes, showed a statistically significant reduction in …