NONEQUILIBRIUM MOLECULAR-DYNAMICS ALGORITHM FOR THE CALCULATION OF THERMAL-DIFFUSION IN SIMPLE FLUID MIXTURES

We describe a non-equilibrium molecular dynamics algorithm for thermal conductivity/diffusion in binary simple fluid mixtures. The external field drives both a heat current and a diffusive current permitting calculation of the linear response coefficients L(QQ) and L(1Q) which are required for the calculation of the thermal conductivity and the thermal diffusion (Soret effect). The algorithm is momentum-preserving and has the interesting property it does not satisfy the adiabatic incompressibility of phase space. However, it does generate the correct response.