S. Calero et al., NONEQUILIBRIUM PROPERTIES OF LINEAR POLAR KIHARA FLUIDS FROM MOLECULAR-DYNAMICS - RESULTS FOR MODELS AND FOR LIQUID ACETONITRILE, The Journal of chemical physics, 107(6), 1997, pp. 2034-2045
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.