Abstract
We studied the static and dynamic mechanical properties of crosslinked polymer matrices using multiscale simulations and experiments. We continued to develop the multiscale methodology for generating atomistic polymer networks, and applied it to the case of phthalonitrile resin. The mechanical properties of the resulting networks were analyzed using atomistic molecular dynamics (MD) and dissipative particle dynamics (DPD). The Young’s and storage moduli increased with conversion, due both to the appearance of a network of covalent bonds, and to freezing of degrees of freedom and lowering of the glass transition temperature during crosslinking. The simulations’ data showed good quantitative agreement with experimental dynamic mechanical analysis measurements at temperatures below the glass transition. The data obtained in MD and DPD simulations at elevated temperatures were conformable. This makes it possible to use the suggested approach for the prediction of mechanical properties of a broad range of polymer matrices, including ones with high structural heterogeneity.
Highlights
Composites, namely, carbon fiber reinforced plastics (CFRP), substitute traditional metal materials in many applications, for example, in the production of parts for aircrafts, bridges, and automobiles.despite a variety of composite advantages that have made possible a wide range of applications, there is a key limitation for these materials caused by the polymeric nature of matrices.The highest operation temperatures for common matrices do not exceed 300 ◦ C
Here we presented and tested in silico methodology for studies of the static and dynamic mechanical properties of crosslinked polymer matrices on the example of phthalonitrile-derived thermosets
The dynamic moduli and mechanical loss coefficient were directly calculated by atomistic molecular dynamics, and compared with experimental data
Summary
Composites, namely, carbon fiber reinforced plastics (CFRP), substitute traditional metal materials in many applications, for example, in the production of parts for aircrafts, bridges, and automobiles.despite a variety of composite advantages that have made possible a wide range of applications, there is a key limitation for these materials caused by the polymeric nature of matrices.The highest operation temperatures for common matrices (such as epoxy, bismaleimide, and polyimide matrices) do not exceed 300 ◦ C. Composites, namely, carbon fiber reinforced plastics (CFRP), substitute traditional metal materials in many applications, for example, in the production of parts for aircrafts, bridges, and automobiles. Despite a variety of composite advantages that have made possible a wide range of applications, there is a key limitation for these materials caused by the polymeric nature of matrices. Since the 1980s, phthalonitrile resins have been known for their extraordinary thermal behavior, this is accompanied by poor processability caused by a narrow processing window [1,2,3]. All mainstream studies have aimed at decreasing the melting points of phthalonitrile resins and broadening their processing windows. There are many papers reporting the synthesis of low-melting phthalonitrile oligomers [4,5,6,7,8,9] and monomers [10,11,12,13,14]
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