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

محاسبه فشارو کشش سطحی در مرز مشترک جامد- مایع با استفاده از روش تابعی تارازونا

  The weighted density functional theory proposed by Tarazona is applied to study the solid-liquid interface. In the last two decades the weighted density functional became a useful tool to consider the properties of inhomogeneous liquids. In this theory, the role of the size of molecules or the particles of which the matter is composed, was found to be important. In this resarch we study a har...

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...

Gas–liquid nucleation in associating fluids

The density functional approach to nucleation is extended to the study of the condensation of associating fluids. We use Wertheim theory for associating liquids in a system of spherical interacting molecules with single association sites. Our calculations show that classical nucleation theory largely underestimates the height of the nucleation barrier in this kind of system, but most of that er...

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...

An introduction to inhomogeneous liquids, density functional theory, and the wetting transition