Fully atomistic molecular dynamics (MD) simulations were used to predict the properties
of EPON 862 cross-linked with curing agent DETDA, a potentially useful epoxy resin for
future applications of nanocomposites. The properties of interest were density (at nearambient
pressure and temperature), glass transition temperature, bulk modulus, and shear
modulus. The EPON molecular topology, degree of curing, and MD force-field were
investigated as variables. The range of molecular weights explored was limited to the
oligomer region, due to practical restrictions on model size. For high degrees of curing
(greater than 90%), the density was found to be insensitive to the EPON molecular
topology and precise value of degree of curing. Of the two force-fields that were
investigated, cff91 and COMPASS, COMPASS clearly gave more accurate values for the
density and moduli as compared to experiment. In fact, the density predicted by
COMPASS was in excellent agreement with reported experimental values. However, the
bulk and shear moduli predicted by simulation were about two times higher than the
corresponding experimental values.
| Identifer | oai:union.ndltd.org:tamu.edu/oai:repository.tamu.edu:1969.1/ETD-TAMU-1069 |
| Date | 15 May 2009 |
| Creators | Tack, Jeremy Lee |
| Contributors | Ford, David, M. |
| Source Sets | Texas A and M University |
| Language | en_US |
| Detected Language | English |
| Type | Book, Thesis, Electronic Thesis, text |
| Format | electronic, application/pdf, born digital |
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