01847nam a2200217Ia 4500 MX-MdCICY 20260521091226.0 CICY B-10839 Atomistic modelling of the adsorption of epoxy and amine molecules on the surface of carbon fibres Composites Part A: Applied Science and Manufacturing, 27(9), p.775-779, 1996 Atomistic molecular modelling was used to investigate theoretical differences in adsorption behaviour of the two major components in an epoxy resin system. The model used quantum mechanical calculations to define charges and bond angles within adsorbate molecules, and a charge equilibrium algorithm to define carbon fibre surface charges. The carbon fibre surface model was constructed with reference to data provided by X-ray photoelectron spectroscopy. Modelling was undertaken using the 'Cerius" software of Molecular Simulations Ltd. Probe molecules were minimized onto the surface of the carbon fibre under the influence of the Dreiding 2.2.1 force field. Trends obtained from the modelled data were corroborated by independently derived inverse phase gas chromatography (i.g.c.)data. Minimization of components of the epoxy resin 922 onto the carbon fibre surface showed that the epoxy molecule was more strongly attracted to the carbon fibre surface than the amine hardener. Micromechanical testing provided evidence of an epoxy-rich interphase. CARBON/EPOXY COMPOSITES INTERFACE CHEMISTRY MOLECULAR MODELLING Attwood, A. Marshall, P.I. https://drive.google.com/file/d/1Sh-oU8wAqfM5BdHNrnomEAKzfdBGK4M4/view?usp=drivesdk Para ver el documento ingresa a Google con tu cuenta: @cicy.edu.mx Loc REF1 250602s9999 xx |||||s2 |||| ||und|d 21009 21009 0 0 Loc 0 0 F1 CICY CICY RE 2025-06-25 0 B-10839 2025-06-25 14:06:39 2025-06-25 REF1