Simon J M, Bedeaux D, Kjelstrup S, Xu J, Johannessen E
Department of Chemistry, Norwegian University of Science and Technology, 7491 Trondheim, Norway.
J Phys Chem B. 2006 Sep 21;110(37):18528-36. doi: 10.1021/jp062047y.
Integral relations that predict interface film transfer coefficients for evaporation and condensation have recently been derived. According to these relations, all coefficients can be calculated for one-component systems, using the thermal resistivity and the enthalpy profile through the interface. The integral relations were tested in this work using nonequilibrium molecular dynamics simulations for argon-like particles and n-octane molecules. The simulations confirm the integral relations within the accuracy of the calculation for both systems. Evidence is presented for the existence of an excess thermal resistivity on the gas side of the surface, and the fact that this property is decisive for interface heat and mass transfer coefficients. The integral relations were used to predict the mass transfer coefficient for n- octane as a function of surface tension. The findings are important for modeling of one-component phase transitions.
