A MODEL OF THE SURFACE OF OXIDATIVELY TREATED CARBON-FIBER BASED ON CALCULATIONS OF ADSORPTION INTERACTIONS WITH SMALL MOLECULES

Atomistic molecular modelling has been employed using force-field tech niques to simulate the adsorption of small molecules onto the surface of functionalised carbon fibres. Average energies of interaction betwe en the fibre surfaces and adsorbates have been calculated using the SO RPTION(TM) computer algorithm. By comparing modelled energies for a se ries of small molecules with those obtained from inverse gas chromatog raphy measurements, the contributions of different surface functionali ties to the adsorption of the small molecules have been calculated. Fr om this, a model for the surface concentrations and chemical species o f these groups has been produced. These results compare favourably wit h x-ray photoelectron spectroscopy (XPS) measurements of the carbon fi bre surface. (C) 1998 Elsevier Science Ltd. All rights reserved.