Berlin 2005 – wissenschaftliches Programm

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DY: Dynamik und Statistische Physik

DY 34: Poster

DY 34.100: Poster

Montag, 7. März 2005, 15:30–18:00, Poster TU D

Dielectric properties of the polarizable Stockmayer fluid via molecular dynamics simulation using the Debye equation — •Jörg Bartke and Reinhard Hentschke — Fachbereich Mathematik und Naturwissenschaften, Bergische Universität, Wuppertal

The Stockmayer potential is employed in numerous model studies focusing on the properties of dipolar fluids. Of special interest is the static dielectric constant, i.e. its dependence on thermodynamic conditions. Determination of the dielectric constant usually is based on the Kirkwood-Froehlich-fluctuation equation. However, using this equation in computer simulations involves a number of subtle considerations depending on the boundary conditions and the symmetries of the system. Compared to the Kirkwood-Froehlich approach Debye’s equation is easier to use, but, to our knowledge, has never been applied to the Stockmayer fluid, even though the local field can be obtained quite accurately with no great effort. Here we compare the static dielectric constant of the polarizeable Stockmayer fluid obtained via the equations of Debye and Kirkwood-Froehlich applied to molecular dynamics simulation trajectories for a wide range of thermodynamic conditions.