Polymer and Organic Materials Commons^™

Effect Of Oxidation Of Graphene On Agglomeration And The Mechanical Properties Of Thermosetting Resins, Matthew A. Reil

Electronic Theses and Dissertations

Thermosetting resins are used extensively worldwide in applications ranging from adhesives to structural components. However, these resins generally fail in a brittle fracture mode which is undesirable in most situations. Graphene (G) and its derivatives have been considered as additives to epoxy for material property enhancement and varied results have been reported in the literature. In this work, the effects of the oxidation of G to graphene oxide (GO) on polymer interactions and plate agglomeration were studied by classical molecular dynamics (MD). Results from those simulations concluded that agglomerates were likely present in all G-based nanocomposites. The effect of these …

Molecular Modeling Of Phenolic Resin For Carbon-Carbon Composites, Ivan Gallegos

Dissertations, Master's Theses and Master's Reports

One of the most difficult challenges associated with space exploration is terrestrial atmospheric reentry due to the high thermal loads generated. Carbon carbon (C/C) composites have been used as heat shielding materials due to their high strengthto- weight ratio and thermal properties and their applications include heat shielding for various high temperature environments. C/C composites are manufactured by polymer-infiltration pyrolysis (PIP) via cycles of curing and pyrolysis of a prepreg which can be costly and take up to several days. Thus, C/C composites ideal candidates for computationally-driven optimization techniques, such as a multiscale Integrated Computational Materials Engineering (ICME) approach, by …

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 …

Combinatorial Approaches For Effective Design, Synthesis, And Optimization Of Enzyme-Based Conjugates, Jordan Scott Chapman

Graduate Theses, Dissertations, and Problem Reports (ETD)

The specificity and efficiency with which enzymes catalyze selective chemical reactions far exceeds the performance of traditional heterogeneous catalysts that are predominant in industrial applications such as conversion of commodity chemicals to value-added products, fuel cells, and petroleum refinement. Moreover, biocatalysts exhibit exceptionally high product turnover at ambient conditions with little health and environmental burden. These advantageous qualities have led to the prolific use of enzyme catalysis in pharmaceutical, detergents, and food preservation industries wherein their use has greatly reduced waste generation, Unfortunately, the full slate of benefits that enzymes can impart to a broader range of chemical processes is …

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 …

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 …

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 …

Molecular Dynamics Modeling And Simulation Of Bitumen Chemical Aging, Farshad Fallah

Department of Civil and Environmental Engineering: Dissertations, Theses, and Student Research

Chemical aging of asphalt binder leads to significant changes in its mechanical and rheological properties, resulting in poor pavement behavior and distress. Various laboratory methods have been used to simulate asphalt aging during the service life of the pavement. However, controversy exists regarding the capability of these methods to predict field aging, as various factors interact with the pavement during service and the mechanism behind aging is not fully understood. The two main outcomes of chemical aging are oxidation of asphalt molecules, and change in asphalt SARA (saturate, aromatic, resin, and asphaltene) fractions. Reaction of oxygen with asphalt components forms …

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 …

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 …