MOLECULAR MODELING OF EPON 862-DETDA / CARBON COMPOSITES

The thermoset epoxy resin EPON 862, coupled with the DETDA hardening agent, are utilized as the polymer matrix component in many graphite (carbon fiber) composites. Because it is difficult to experimentally characterize the interfacial region, computational molecular modeling is a necessary tool for understanding the influence of the interfacial molecular structure on bulk-level material properties. The purpose of this research is to investigate the many possible variables that may influence the interfacial structure and the effect they will have on the mechanical behavior of the bulk level composite. Molecular models are established for EPON 862-DETDA polymer in the presence of a graphite surface. Material characteristics such as polymer mass-density, residual stresses, and molecular potential energy are investigated near the polymer/fiber interface. Because the exact degree of crosslinking in these thermoset systems is not known, many different crosslink densities (degrees of curing) are investigated. It is determined that a region exists near the carbon fiber surface in which the polymer mass density is different than that of the bulk mass density. These surface effects extend ~10 Å into the polymer from the center of the outermost graphite layer. Early simulations predict polymer residual stress levels to be higher near the graphite surface. It is also seen that the molecular potential energy in polymer atoms decreases with increasing crosslink density. New models are then established in order to investigate the interface between EPON 862-DETDA polymer and graphene nanoplatelets (GNPs) of various atomic thicknesses. Mechanical properties are extracted from the models using Molecular Dynamics techniques. These properties are then implemented into micromechanics software that utilizes the generalized method of cells to create representations of macro-scale composites. Micromechanics models are created representing GNP doped epoxy with varying number of graphene layers and interfacial polymer crosslink densities. The initial micromechanics results for the GNP doped epoxy are then taken to represent the matrix component and are re-run through the micromechanics software with the addition of a carbon fiber to simulate a GNP doped epoxy/carbon fiber composite. Micromechanics results agree well with experimental data, and indicate GNPs of 1 to 2 atomic layers to be highly favorable. The effect of oxygen bonded to the surface of the GNPs is lastly investigated. Molecular Models are created for systems with varying graphene atomic thickness, along with different amounts of oxygen species attached to them. Models are created for graphene containing hydroxyl groups only, epoxide groups only, and a combination of epoxide and hydroxyl groups. Results show models of oxidized graphene to decrease in both tensile and shear modulus. Attaching only epoxide groups gives the best results for mechanical properties, though pristine graphene is still favored.

Corrugated wood composite panels for structural decking

High flexural strength and stiffness can be achieved by forming a thin panel into a wave shape perpendicular to the bending direction. The use of corrugated shapes to gain flexural strength and stiffness is common in metal and reinforced plastic products. However, there is no commercial production of corrugated wood composite panels. This research focuses on the application of corrugated shapes to wood strand composite panels. Beam theory, classical plate theory and finite element models were used to analyze the bending behavior of corrugated panels. The most promising shallow corrugated panel configuration was identified based on structural performance and compatibility with construction practices. The corrugation profile selected has a wavelength equal to 8”, a channel depth equal to ¾”, a sidewall angle equal to 45 degrees and a panel thickness equal to 3/8”. 16”x16” panels were produced using random mats and 3-layer aligned mats with surface flakes parallel to the channels. Strong axis and weak axis bending tests were conducted. The test results indicate that flake orientation has little effect on the strong axis bending stiffness. The 3/8” thick random mat corrugated panels exhibit bending stiffness (400,000 lbs-in2/ft) and bending strength (3,000 in-lbs/ft) higher than 23/32” or 3/4” thick APA Rated Sturd-I-Floor with a 24” o.c. span rating. Shear and bearing test results show that the corrugated panel can withstand more than 50 psf of uniform load at 48” joist spacings. Molding trials on 16”x16” panels provided data for full size panel production. Full size 4’x8’ shallow corrugated panels were produced with only minor changes to the current oriented strandboard manufacturing process. Panel testing was done to simulate floor loading during construction, without a top underlayment layer, and during occupancy, with an underlayment over the panel to form a composite deck. Flexural tests were performed in single-span and two-span bending with line loads applied at mid-span. The average strong axis bending stiffness and bending strength of the full size corrugated panels (without the underlayment) were over 400,000 lbs-in2/ft and 3,000 in-lbs/ft, respectively. The composite deck system, which consisted of an OSB sheathing (15/32” thick) nailed-glued (using 3d ringshank nails and AFG-01 subfloor adhesive) to the corrugated subfloor achieved about 60% of the full composite stiffness resulting in about 3 times the bending stiffness of the corrugated subfloor (1,250,000 lbs-in2/ft). Based on the LRFD design criteria, the corrugated composite floor system can carry 40 psf of unfactored uniform loads, limited by the L/480 deflection limit state, at 48” joist spacings. Four 10-ft long composite T-beam specimens were built and tested for the composite action and the load sharing between a 24” wide corrugated deck system and the supporting I-joist. The average bending stiffness of the composite T-beam was 1.6 times higher than the bending stiffness of the I-joist. A 8-ft x 12-ft mock up floor was built to evaluate construction procedures. The assembly of the composite floor system is relatively simple. The corrugated composite floor system might be able to offset the cheaper labor costs of the single-layer Sturd-IFloor through the material savings. However, no conclusive result can be drawn, in terms of the construction costs, at this point without an in depth cost analysis of the two systems. The shallow corrugated composite floor system might be a potential alternative to the Sturd-I-Floor in the near future because of the excellent flexural stiffness provided.

High temperature, low cycle fatigue of a hybrid particulate/fiber aluminum metal-matrix composite

The effect of shot particles on the high temperature, low cycle fatigue of a hybrid fiber/particulate metal-matrix composite (MMC) was studied. Two hybrid composites with the general composition A356/35%SiC particle/5%Fiber (one without shot) were tested. It was found that shot particles acting as stress concentrators had little effect on the fatigue performance. It appears that fibers with a high silica content were more likely to debond from the matrix. Final failure of the composite was found to occur preferentially in the matrix. SiC particles fracture progressively during fatigue testing, leading to higher stress in the matrix, and final failure by matrix overload. A continuum mechanics based model was developed to predict failure in fatigue based on the tensile properties of the matrix and particles. By accounting for matrix yielding and recovery, composite creep and particle strength distribution, failure of the composite was predicted.

Discrete element methods for asphalt concrete : development and application of user-defined microstructural models and a viscoelastic micromechanical model

As an important Civil Engineering material, asphalt concrete (AC) is commonly used to build road surfaces, airports, and parking lots. With traditional laboratory tests and theoretical equations, it is a challenge to fully understand such a random composite material. Based on the discrete element method (DEM), this research seeks to develop and implement computer models as research approaches for improving understandings of AC microstructure-based mechanics. In this research, three categories of approaches were developed or employed to simulate microstructures of AC materials, namely the randomly-generated models, the idealized models, and image-based models. The image-based models were recommended for accurately predicting AC performance, while the other models were recommended as research tools to obtain deep insight into the AC microstructure-based mechanics. A viscoelastic micromechanical model was developed to capture viscoelastic interactions within the AC microstructure. Four types of constitutive models were built to address the four categories of interactions within an AC specimen. Each of the constitutive models consists of three parts which represent three different interaction behaviors: a stiffness model (force-displace relation), a bonding model (shear and tensile strengths), and a slip model (frictional property). Three techniques were developed to reduce the computational time for AC viscoelastic simulations. It was found that the computational time was significantly reduced to days or hours from years or months for typical three-dimensional models. Dynamic modulus and creep stiffness tests were simulated and methodologies were developed to determine the viscoelastic parameters. It was found that the DE models could successfully predict dynamic modulus, phase angles, and creep stiffness in a wide range of frequencies, temperatures, and time spans. Mineral aggregate morphology characteristics (sphericity, orientation, and angularity) were studied to investigate their impacts on AC creep stiffness. It was found that aggregate characteristics significantly impact creep stiffness. Pavement responses and pavement-vehicle interactions were investigated by simulating pavement sections under a rolling wheel. It was found that wheel acceleration, steadily moving, and deceleration significantly impact contact forces. Additionally, summary and recommendations were provided in the last chapter and part of computer programming codes wree provided in the appendixes.

Nano-engineering of composite material via reactive mechanical alloying/milling (RMA/M)

Attempts to strengthen a chromium-modified titanium trialuminide by a combination of grain size refinement and dispersoid strengthening led to a new means to synthesize such materials. This Reactive Mechanical Alloying/Milling process uses in situ reactions between the metallic powders and elements from a process control agent and/or a gaseous environment to assemble a dispersed small hard particle phase within the matrix by a bottom-up approach. In the current research milled powders of the trialuminide alloy along with titanium carbide were produced. The amount of the carbide can be varied widely with simple processing changes and in this case the milling process created trialuminide grain sizes and carbide particles that are the smallest known from such a process. Characterization of these materials required the development of x-ray diffraction means to determine particle sizes by deconvoluting and synthesizing components of the complex multiphase diffraction patterns and to carry out whole pattern analysis to analyze the diffuse scattering that developed from larger than usual highly defective grain boundary regions. These identified regions provide an important mass transport capability in the processing and not only facilitate the alloy development, but add to the understanding of the mechanical alloying process. Consolidation of the milled powder that consisted of small crystallites of the alloy and dispersed carbide particles two nanometers in size formed a unique, somewhat coarsened, microstructure producing an ultra-high strength solid material composed of the chromium-modified titanium trialuminide alloy matrix with small platelets of the complex carbides Ti2AlC and Ti3AlC2. This synthesis process provides the unique ability to nano-engineer a wide variety of composite materials, or special alloys, and has shown the ability to be extended to a wide variety of metallic materials.

LATTICE BOLTZMANN METHOD AND CELLULAR AUTOMATA SIMULATION OF PARTICLE MOTION AND DEPOSITION IN 2-D CASE

This technical report discusses the application of the Lattice Boltzmann Method (LBM) and Cellular Automata (CA) simulation in fluid flow and particle deposition. The current work focuses on incompressible flow simulation passing cylinders, in which we incorporate the LBM D2Q9 and CA techniques to simulate the fluid flow and particle loading respectively. For the LBM part, the theories of boundary conditions are studied and verified using the Poiseuille flow test. For the CA part, several models regarding simulation of particles are explained. And a new Digital Differential Analyzer (DDA) algorithm is introduced to simulate particle motion in the Boolean model. The numerical results are compared with a previous probability velocity model by Masselot [Masselot 2000], which shows a satisfactory result.