THERMAL-CONDUCTIVITY OF MIXTURES OF POLYATOMIC FLUIDS USING NONEQUILIBRIUM MOLECULAR-DYNAMICS

The thermal conductivity of dense polyatomic fluid mixtures has been studied using the method of nonequilibrium molecular dynamics. Molecular mixtures of the type spherical-nonspherical and nonspherical-nonspherical, have been investigated. In addition, we have examined the contribution to thermal conductivity from internal rotational modes. Internal rotational contributions are needed for predicting thermal conductivity of polyatomics. Our results combined with those we obtained for pure polyatomics, have shown that the usual approximation made in theories, that these contributions are density independent is incorrect. Finally, we have also developed an approximate method for predicting internal contributions to thermal conductivity, that includes density dependence.