NONEQUILIBRIUM PROPERTIES OF LINEAR POLAR KIHARA FLUIDS FROM MOLECULAR-DYNAMICS - RESULTS FOR MODELS AND FOR LIQUID ACETONITRILE

Molecular dynamics simulations for polar Kihara fluids are reported fo r linear models of different lengths at several dipole and quadrupole values and at three different thermodynamic states. Two-of these state s are close to the vapor-liquid equilibrium curve-and the third one is at the same density as the first and at the same temperature as the s econd. Self-correlation functions and translational and orientational times are calculated and analyzed. Transport properties, diffusion, th ermal conductivity, and shear viscosity are also reported and discusse d in terms of multipolar forces. Correlation terms are used to calcula te band broadening in different kinds of molecular spectra. Finally, i t is shown how it is possible to discriminate between two models of ac etonitrile that fit equilibrium properties equally well by using dynam ic properties. (C) 1997 American Institute of Physics.