Abstract
Free space molecular modeling has been employed to calculate the segmental heat of adsorption (χs) for poly(ethylene) and poly(vinyl acetate) adsorbing from a carbon tetrachloride solvent onto a graphite surface. The technique manipulates contact energies and coordination numbers which are calculated using the commercial software packages Cerius2 and Polygraf. The estimation of the segmental heat of adsorption is extended to a range of poly(ethylene−vinyl acetate) (P(E-VAc)) copolymers by use of a two-state model. Both the ethylene and vinyl acetate segments are predicted to adsorb onto graphite from carbon tetrachloride; however, the value of χs for ethylene was found to be significantly higher than that of vinyl acetate. Investigation of the energetic terms revealed that the van der Waals contribution was significantly greater than the Coulombic contribution in the adsorption process of either of the polymer segment types. The effective χs for P(E-VAc) random copolymers of varying composition allowed ad...
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