Publications (2)7.37 Total impact
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ABSTRACT: We study the properties of a polycarbonate melt near a nickel surface as a model system for the interaction of polymers with metal surfaces by employing a multiscale modeling approach. For bulk properties, a suitably coarse-grained bead-spring model is simulated by molecular dynamics methods with model parameters directly derived from quantum chemical calculations. The surface interactions are parametrized and incorporated by extensive quantum mechanical density functional calculations using the Car-Parrinello method. We find strong chemisorption of chain ends, resulting in significant modifications of the melt composition when compared to an inert wall.Physical Review Letters 11/2002; 89(15):156103. · 7.37 Impact Factor
Article: Adsorption energies and geometries of phenol on the (111) surface of nickel: An ab initio study[show abstract] [hide abstract]
ABSTRACT: The adsorption of a phenol molecule on a Ni(111) surface is studied by employing an ab initio DFT approach. Adsorption energies and geometries at each surface high symmetry site are determined and compared with the analogous case of benzene. Adsorption at the bridge site, with C-C bond along the [(2) over bar 11] direction, is found to be the most energetically favorable. Application of the current results to a multiscale modeling of polycarbonates interacting with a metal surface is briefly discussed.Physical Review B, v.67 (2003).