Density Functional Theory of Inhomogeneous Liquids IV. Squared-gradient approximation and Classical Nucleation Theory

Details Density Functional Theory of Inhomogeneous Liquids IV. Squared-gradient approximation and Classical Nucleation Theory Density Functional Theory of Inhomogeneous Liquids IV. Squared-gradient approximation and Classical Nucleation Theory

2011-04-18

arxiv.org/abs/1104.3410v1

J. Chem. Phys. 134, 164501 (2011)

Physics

Condensed Matter

Soft Condensed Matter

to appear in J. Chem. Phys

Scientific paper

10.1063/1.3582901

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 comparisons to computer simulations. An approximate technique for solving the SGA based on piecewise-linear density profiles is introduced and is shown to give reasonable zeroth-order approximations to the numerical solution of the model. The piecewise-linear models of spherical clusters are shown to be a natural extension of Classical Nucleation Theory and serve to clarify some of the non-classical effects previously observed in liquid-vapor nucleation. Nucleation pathways are investigated using both constrained energy-minimization and steepest-descent techniques.

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