Role of partial molar enthalpy of oxides on Soret effect in high-temperature CaO–SiO2 melts

Abstract

The Soret effect or thermodiffusion is the temperature-gradient driven diffusion in a multicomponent system. Two important conclusions have been obtained for the Soret effect in multicomponent silicate melts: first, the SiO2 component concentrates in the hot region; and second, heavier isotopes concentrate in the cold region more than lighter isotopes. For the second point, the isotope fractionation can be explained by the classical mechanical collisions between pairs of particles. However, as for the first point, no physical model has been reported to answer why the SiO2 component concentrates in the hot region. We try to address this issue by simulating the composition dependence of the Soret effect in CaO–SiO2 melts with nonequilibrium molecular dynamics and determining through a comparison of the results with those calculated from the Kempers model that partial molar enthalpy is one of the dominant factors in this phenomenon.