Physisorption of Molecules to Solid Surfaces

Project Details


A great variety of molecules, from a simple molecule like N2 to long
alkane molecules like c32H66, has been studied by molecule dynamics methods when they are adsorbed on a solid surface. Of particular interest has been the microscopic mechanism of melting and rotational disorder transitions.
The interaction models used in the simulations have also been checked and
in some cases improved as a result of our studies. Dynamic processes like
diffusion and dynamical excitations in the films have been studied in great
detail and lately the effect of a dynamic substrate on the excitations in
the films have been evaluated.
A particular focus in the long alkane film studies is the selective adsorption
of a single chemical species from a multicomponent fluid mixture of importance for coatings, lubricants and adhesives. The goal is to provide a microscopic knowledge of these systems as a complement to the macroscopic thermodynamical understanding and to study the kinetics and dynamics of polymer mixtures at an atomic level.
An important element in the theoretical studies is that they usually are
conducted in close collaboration with foreign groups who conduct experimental
studies of the systems studied theoretically. This is of great importance for the understanding of the experimental data and the theoretical results and at the same time of great mutual inspiration.
Scientific visitors in 1998:
H. Taub and L.W. Bruch
Effective start/end date01/01/1996 → …


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