Browsing by Subject "nanocomposites"
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Item An Atomistic Study of the Mechanical Behavior of Carbon Nanotubes and Nanocomposite Interfaces(2011-02-22) Awasthi, Amnaya P.The research presented in this dissertation pertains to the evaluation of stiffness of carbon nanotubes (CNTs) in a multiscale framework and modeling of the interfacial mechanical behavior in CNT-polymer nanocomposites. The goal is to study the mechanical behavior of CNTs and CNT-polymer interfaces at the atomic level, and utilize this information to develop predictive capabilities of material behavior at the macroscale. Stiffness of CNTs is analyzed through quantum mechanical (QM) calculations while the CNT-polymer interface is examined using molecular dynamics (MD) simulations. CNT-polymer-matrix composites exhibit promising properties as structural materials and constitutive models are sought to predict their macroscale behavior. The reliability of determining the homogenized response of such materials depends upon the ability to accurately capture the interfacial behavior between the nanotubes and the polymer matrix. In the proposed work, atomistic methods are be used to investigate the behavior of the interface by utilizing appropriately chosen atomistic representative volume elements (RVEs). Atomistic simulations are conducted on the RVEs to study mechanical separation with and without covalent functionalization between the polymeric matrix and two filler materials, namely graphite and a (12,0) Single Wall zig zag CNT. The information obtained from atomistic studies of separation is applicable for higher level length scale models as cohesive zone properties. The results of the present research have been correlated with available experimental data from characterization efforts.Item Computational Analysis of Carbon Nanotube Networks in Multifunctional Polymer Nanocomposites(2013-09-16) Maxwell, Kevin SCarbon nanotubes (CNTs) have attracted much attention as reinforcements in polymer composite materials because of their unique mechanical, electrical, and thermal properties. The high electrical conductivity of CNTs is especially promising for use in multifunctional materials. Dispersing a small amount of CNTs in electrically insulating polymers has been shown to increase the conductivity of the material by many orders of magnitude because the high aspect ratio CNTs form percolating networks at very low volume fractions. Additionally, it has been shown that the application of mechanical strain to these nanocomposites results in a change in material resistivity, or piezoresistivity. Many experimental research e?orts have focused on optimizing this e?ect for strain and damage sensing applications, but much is still unknown about the dominant mechanisms a?ecting piezoresistivity. The objective of this work was to develop a computational model that can predict and investigate the electrical and piezoresistive properties of CNT/polymer composites. The nanocomposites were modeled as random networks of resistors in 2D and 3D in order to understand the mechanisms that a?ect the percolative, electrical, and piezoresistive performance of di?erent material systems. The model was used extensively to analyze and predict the electrical conductivity of 2D single-walled car- bon nanotube thin ?lms and 3D multi-walled carbon nanotube (MWCNT)/polymer nanocomposites. It was found that the contact resistance between individual nanotubes greatly a?ects the conductivity of 2D ?lms as well as 3D MWCNT/polymer materials. Additionally, it was shown that the electrical conductivity model could be calibrated to experimental results by adjusting the contact resistance alone. The 3D random resistor network model was also used to predict the piezoresis-tive properties for MWCNT/polymer Nano composites. The dominant mechanisms that cause the piezoresistive e?ect in these material systems were investigated, and the Poisson?s ratio of the composite was found to greatly impact the piezoresistive performance. The predictions indicated that decreasing the Poisson?s ratio of the composite leads to higher strain sensitivity, which could have implications for choosing material systems for strain sensor applications.Item Layer-by-layer Assembly of Nanobrick Wall Ultrathin Transparent Gas Barrier Films(2012-07-16) Priolo, Morgan AlexanderThin layers with high barrier to oxygen and other gases are a key component to many packaging applications, such as flexible electronics, food, and pharmaceuticals. Vapor deposited thin films provide significant gas barrier, but are prone to cracking when flexed, require special, non-ambient processing environments, and can involve complex fabrication when layered with polymers. The addition of clay into polymers can enhance barrier properties relative to the neat polymer; however, these composites are subject to clay aggregation at high loadings, which leads to increased opacity and random platelet alignment that ultimately reduce barrier improvement. Layer-by-layer (LbL) assembly is capable of producing thin films that exhibit super gas barrier properties, while remaining flexible and completely transparent. Montmorillonite (MMT) clay and branched polyethylenimine (PEI) were deposited via LbL assembly to create gas barrier films that can be tailored by altering the pH of the PEI deposition solution or the concentration of the MMT suspension. Films grow linearly as a function of layers deposited, where increasing PEI pH increases spacing between clay layers and increasing MMT concentration increases thin film clay content. An oxygen transmission rate (OTR) below the detection limit of commercial instrumentation (< 0.005 cm3/m2?day?atm) is observed after 70 layers of 0.2 wt % MMT or 24 layers of 2 wt % MMT are deposited with pH 10 PEI onto 179 ?m thick poly(ethylene terephthalate) (PET) film. Three-component films of PEI, poly(acrylic acid) (PAA), and MMT grow exponentially as a function of PEI/PAA/PEI/MMT quadlayers deposited. A transparent, ultrathin film of only four quadlayers deposited onto PET exhibits the lowest oxygen permeability ever reported for any thin film material, at only 51 nm thick. Finally, the first example of LbL assembly using large aspect ratio vermiculite (VMT) clay was performed. PEI/VMT films grow linearly as a function of layers deposited and exhibit 95 % light transmission with 97 wt % VMT. The barrier of these films is due to the highly aligned nanobrick wall structure that creates a tortuous path for permeating molecules. Coupling high flexibility, transparency, and barrier, these coatings are good candidates for a variety of packaging applications.