Nico F. A. van der Vegt

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The excess free energy of small molecules in the amorphous polymers poly͑ethylene͒ and poly͑dimethylsiloxane͒ was calculated, using the test-particle-insertion method. The method was applied to polymer configurations obtained from molecular dynamics simulations with differently prepared initial guess configurations. It was found that the calculated(More)
A detailed understanding of the adsorption of small molecules or macromolecules to a materials surface is of importance, for example, in the context of material and biomaterial research. Classical atomistic simulations in principle provide microscopic insight in the complex entropic and enthalpic interplay at the interface. However, an application of(More)
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