Density Functional Theory of Inhomogeneous Liquids IV. Squared-gradient approximation and Classical Nucleation Theory
作者： James F. Lutsko
DOI: 10.1063/1.3582901
关键词: Classical nucleation theory 、 van der Waals force 、 Planar 、 Simple (abstract algebra) 、 Expression (computer science) 、 Nucleation 、 Density functional theory 、 Classical mechanics 、 Equation of state 、 Chemistry
摘要: The Squared-Gradient approximation to the Modified-Core Van der Waals density functional theory model is developed. A simple, explicit expression for SGA coefficient involving only bulk equation of state and interaction potential given. solved planar interfaces spherical clusters shown be quantitatively accurate in comparisons computer simulations. An approximate technique solving based on piecewise-linear profiles introduced give reasonable zeroth-order approximations numerical solution model. models are a natural extension Classical Nucleation Theory serve clarify some non-classical effects previously observed liquid-vapor nucleation. pathways investigated using both constrained energy-minimization steepest-descent techniques.
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