A simple weighted-density-functional approach to the structure of inhomogeneous fluids

作者：Patra CN^*; Ghosh SK

来源：Journal of Chemical Physics, 2002, 116(19): 8509-8516.

DOI：10.1063/1.1469617

A simple weighted-density-functional approach is developed for inhomogeneous fluids by approximating the excess free energy density functional by that of the corresponding uniform system evaluated at an effective density. This effective weighted density is obtained by a suitable local averaging procedure of the actual density distribution using a weight function which is evaluated only once at the bulk density, thus being decoupled from the weighted density. This approach does not involve any power series expansion or solution of any nonlinear differential equation at every point and each iteration, as is required in some of the analogous schemes. The new theory is applied to predict the structure of simple classical fluids, interacting with hard sphere, Coulombic as well as Yukawa potentials, under confinement in several geometries. The calculated results on the density profiles are shown to compare quite well with available simulation data.

• 出版日期2002-5-15