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  • 1
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    The Effect of Water on the Work of Adhesion at Epoxy Interfaces by Molecular Dynamics Simulation (2009)
    In:  CASI
    Details
    Publication Date: 2019-07-13
    Description: Molecular dynamics simulation can be used to explore the detailed effects of chemistry on properties of materials. In this paper, two different epoxies found in aerospace resins are modeled using molecular dynamics. The first material, an amine-cured tetrafunctional epoxy, represents a composite matrix resin, while the second represents a 177 C-cured adhesive. Surface energies are derived for both epoxies and the work of adhesion values calculated for the epoxy/epoxy interfaces agree with experiment. Adding water -- to simulate the effect of moisture exposure -- reduced the work of adhesion in one case, and increased it in the other. To explore the difference, the various energy terms that make up the net work of adhesion were compared and the location of the added water was examined.
    Keywords: Nonmetallic Materials
    Type: LF99-8553 , AIAA SDM Conference; May 04, 2009 - May 07, 2009; California; United States
    Format: application/pdf
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  • 2
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    Prediction of Material Properties of Nanostructured Polymer Composites Using Atomistic Simulations (2009)
    In:  CASI
    Details
    Publication Date: 2019-07-13
    Description: Atomistic models of epoxy polymers were built in order to assess the effect of structure at the nanometer scale on the resulting bulk properties such as elastic modulus and thermal conductivity. Atomistic models of both bulk polymer and carbon nanotube polymer composites were built. For the bulk models, the effect of moisture content and temperature on the resulting elastic constants was calculated. A relatively consistent decrease in modulus was seen with increasing temperature. The dependence of modulus on moisture content was less consistent. This behavior was seen for two different epoxy systems, one containing a difunctional epoxy molecule and the other a tetrafunctional epoxy molecule. Both epoxy structures were crosslinked with diamine curing agents. Multifunctional properties were calculated with the nanocomposite models. Molecular dynamics simulation was used to estimate the interfacial thermal (Kapitza) resistance between the carbon nanotube and the surrounding epoxy matrix. These estimated values were used in a multiscale model in order to predict the thermal conductivity of a nanocomposite as a function of the nanometer scaled molecular structure.
    Keywords: Composite Materials
    Type: LF99-8544 , 50th AIAA/ASME/ASCE/AHS/ASC Structures, Structural Dynamics, and Materials Conference; May 04, 2009 - May 07, 2009; California; United States
    Format: application/pdf
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