Journal
COMPUTATIONAL MATERIALS SCIENCE
Volume 143, Issue -, Pages 240-247Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.commatsci.2017.11.007
Keywords
Epoxy resin; Molecular dynamics simulation; Graphene; Interface; Functionalization
Categories
Funding
- National Natural Science Foundation of China [51406052, 51776069]
- National Basic Research Program of China (973 Program) [2015CB251503]
- Fundamental Research Funds for the Central Universities [2015XS85, 2016YQ03]
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A model of cross-linked epoxy system composed of bisphenol-A resin, 2,3,6-tetrahydro-3-methylphthalic anhydride curing agent, and 2,4,6-tris(dimethylaminomethyl) phenol accelerator was established and molecular dynamics simulations were performed to calculate the properties of the epoxy and its composites. The results show that the mean square displacement (MSD) and glass transition temperature (T-g) calculated by Dreiding force field are always lower than that by PCFF force field, and the simulation results of Dreiding force field are better consistent with experiments. With the increasing simulation size, total MSD increases while T-g decreases slightly. The simulated systems with DGEBA more than 12 have T-g values similar to experiments. The molecular motion of epoxy system is also influenced by the crosslinking degree, and the presence of uncross-linked particles increases the total MSD. In the graphene/epoxy composites, interaction energy between modified monolayer graphene (MMG) sheets is larger than that between epoxy and graphene, indicating that MMG sheets tend to agglomerate when mixing with epoxy. Functionalization of graphene can reduce interaction energy between MMG sheets and increase that between epoxy resin and graphene, which is beneficial to the dispersion of graphene. (C) 2017 Elsevier B. V. All rights reserved.
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