Polymer nanocomposites refer to a broad range of composite materials with polymer
acting as the matrix and any material which has at least one dimension in the order of 1 ~
100 nanometer acting as the filler. Due to unprecedented improvement observed in
properties of the nanocomposites, research interest in this area has grown exponentially
in recent years. In designing better nano-composites for advanced technological
applications some of the major challenges are: understanding the structure-property
relationships, interaction and integrity of the two components at the interface, the role of
nanofillers in enhancing the properties of the resulting material.
In our work, we have utilized first principle calculations, atomistic
simulations, coarse-grained modeling and constitutive equations to develop structureproperty
relationships for an amorphous aromatic piezoelectric polyimide substituted
with nitrile dipole, carbon nanotubes and resulting nanocomposites. We have studied in
detail structure-property relationships for carbon nanotubes and (? ?CN)APB/ODPA
polyimide. We have developed chemically sound coarse-grained model based on atomic
level simulations of the piezoelectric polyimide to address the larger length and time
scale phenomena. The challenge of coarse grain model for these polymers is to
reproduce electrical properties in addition to the structure and energetics; our model is
the first to successfully achieve this goal. We have compared and analyzed atomistic
scale simulation results on the nanocomposite with those predicted from
micromechanics analysis. Notably, we have investigated the time dependent response of these highly complex polymers, to our best knowledge this is the first of its kind. In
particular we have studied the thermal, mechanical and dielectric properties of the
polyimide, nanotube and their nanocomposites through multi-scale modeling technique.
We expect the results obtained and understanding gained through modeling and
simulations may be used in guiding development of new nanocomposites for various
advanced future applications. In conclusion we have developed a computational
paradigm to rationally develop next generation nano-materials.
| Identifer | oai:union.ndltd.org:tamu.edu/oai:repository.tamu.edu:1969.1/ETD-TAMU-2008-08-59 |
| Date | 2008 August 1900 |
| Creators | Chakrabarty, Arnab |
| Contributors | Cagin, Tahir |
| Source Sets | Texas A and M University |
| Language | en_US |
| Detected Language | English |
| Type | Book, Thesis, Electronic Dissertation, text |
| Format | application/pdf |
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