A model of the surface of oxidatively treated carbon fibre based on calculations of adsorption interactions with small molecules
1998; Elsevier BV; Volume: 29; Issue: 9-10 Linguagem: Inglês
10.1016/s1359-835x(98)00011-6
ISSN1878-5840
AutoresR.D Allington, David Attwood, Ian Hamerton, J. N. Hay, Brendan J. Howlin,
Tópico(s)Carbon Nanotubes in Composites
ResumoAtomistic molecular modelling has been employed using force-field techniques to simulate the adsorption of small molecules onto the surface of functionalised carbon fibres. Average energies of interaction between the fibre surfaces and adsorbates have been calculated using the SORPTION™ computer algorithm. By comparing modelled energies for a series of small molecules with those obtained from inverse gas chromatography measurements, the contributions of different surface functionalities to the adsorption of the small molecules have been calculated. From this, a model for the surface concentrations and chemical species of these groups has been produced. These results compare favourably with x-ray photoelectron spectroscopy (XPS) measurements of the carbon fibre surface.
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