Density functional theory of inhomogeneous liquids. III. Liquid-vapor nucleation

Density functional theory of inhomogeneous liquids. III. Liquid-vapor nucleation.

The process of nucleation of vapor bubbles from a superheated liquid and of liquid droplets from a supersaturated vapor is investigated using the modified-core van der Waals model density functional theory [J. F. Lutsko, J. Chem. Phys. 128, 184711 (2008)]. A novel approach is developed whereby nucleation is viewed as a transition from a metastable state to a stable state via the minimum free en...

Density functional theory of inhomogeneous liquids. I. The liquid-vapor interface in Lennard-Jones fluids.

A simple model is proposed for the direct correlation function (DCF) for simple fluids consisting of a hard-core contribution, a simple parametrized core correction, and a mean-field tail. The model requires as input only the free energy of the homogeneous fluid, obtained, e.g., from thermodynamic perturbation theory. Comparison to the DCF obtained from simulation of a Lennard-Jones fluid shows...

Density functional theory of inhomogeneous liquids. IV. Squared-gradient approximation and classical nucleation theory.

The squared-gradient approximation to the modified-core Van der Waals density functional theory model is developed. A simple, explicit expression for the SGA coefficient involving only the bulk equation of state and the interaction potential is given. The model is solved for planar interfaces and spherical clusters and is shown to be quantitatively accurate in comparison to computer simulations...

Dynamical density functional theory of gas-liquid nucleation

We present a consistent dynamical nucleation theory based on density functional theory. By considering the properties of stable droplets in closed volumes, the height and shape of the barrier to nucleation are calculated. Contributions from fluctuations in the center of mass of the nucleating cluster are taken into account. Forward and backward rates for cluster dynamics are obtained, and nucle...

Classical Density Functional Theory of Ionic Liquids