Phase behavior of the Stockmayer fluid via molecular dynamics simulation.
The gas-isotropic liquid-nematic liquid phase behavior of the Stockmayer fluid is studied using molecular dynamics simulation together with a mean field lattice model. We obtain coexistence curves of the Stockmayer fluid over a wide range of dipole strengths, temperatures, and densities, including the transition from the isotropic liquid to the ferroelectric liquid. In our simulations we do not observe the disappearance of the isotropic gas-isotropic liquid coexistence at high dipole strength contrary to earlier findings based on Monte Carlo techniques. Even though the formation of reversible dipole chains strongly affects the location of the critical point, it does not lead to its disappearance. These results are supported by a mean field lattice model which yields good qualitative, and in parts quantitative, agreement with our simulations. In addition, we also investigate the gas-isotropic liquid phase behavior for different polarizabilities.
Fachbereich Mathematik und Naturwissenschaften, Bergische Universität, D-42097 Wuppertal, Germany.
Jörg
J
Bartke
Reinhard
R
Hentschke