Key thermodynamic characteristics of nucleation on charged and neutral cores of molecular sizes in terms of the gradient density functional theory

Resumo

The gradient density functional theory and the Carnahan–Starling model formulated for describing the contribution of hard spheres have been used to calculate the profiles of condensate density in small critical droplets formed via homogeneous nucleation, as well as in stable and critical droplets formed via heterogeneous nucleation on solid charged and neutral condensation cores of molecular sizes. The calculations performed for water and argon at different values of condensate chemical potential have yielded the heights of the activation barriers for homoand heterogeneous nucleation as functions of vapor supersaturation at preset system temperatures. The interaction of condensate molecules with a solid core has been described by the resultant potential of molecular attractive forces. In the case of a charged core, the long-range Coulomb potential of electric forces has additionally been taken into account. Dielectric permittivities have been calculated as known functions of the local density of the fluid and temperature. The radius of the equimolecular droplet surface has been chosen as a variable describing the droplet size. Dependences of the chemical potential of condensate molecules in a droplet on its size have been plotted for water and argon with allowance for the action of capillary, electrostatic, and molecular forces. It has been shown that the role of the molecular force potential in heterogeneous nucleation increases with the size of condensation cores.