Properties of a hard-core Yukawa fluid in a uniform gravitational field obtained by a hybrid DFT-Monte Carlo method

Abstract

A hybrid self-consistent method using a Density Functional Theory (DFT) and Monte Carlo (MC) simulations has been applied to obtain the density profiles of a hard-core monocomponent Yukawa fluid under the action of a gravitational field. In this method the properties of a N-particles fluid are obtained from a one-particle MC simulation in the presence of a N − 1 particles effective field, which is calculated by DFT within a local density approximation. The combined DFT/MC calculation is repeated in a self-consistent way until a desirable degree of accuracy is obtained. Two different approximations are used to feed the DFT approach, the mean spherical approximation (MSA) and the statistical associating fluid theory of variable range (SAFT-VR). Results compare very well with direct N-particles MC simulations in the NVT ensemble, for 3000 particles, with a significant reduction in the computing time.