Beginning with the 1980s, molecular modeling (MM) has become an important tool in many
academic institutions and industrial laboratories. Although the role of MM in biological fields …

Grand canonical transition matrix Monte Carlo simulations are used to investigate the phase
behavior of the model argon on solid carbon dioxide system introduced by Ebner and Saam …

We propose a numerical scheme based on the Chebyshev pseudo-spectral collocation
method for solving the integral and integro-differential equations of the density-functional …

We report evidence observed from molecular simulations for the first-order wetting transition
of water on a solid surface. Based on the empirical potentials of SPC/E for water, the 10-4-3 …

Wetting transitions have been predicted and observed to occur for various combinations of
fluids and surfaces. This paper describes the origin of such transitions, for liquid films on …

A new scheme is put forward to determine the wetting temperature (T w) by utilizing the
adaptation of arc-length continuation algorithm to classical density functional theory (DFT) …

We examine the evolution of prewetting phase behavior with substrate strength for a model
Lennard-Jones system, which consists of monatomic particles interacting with a single …

The adsorption of helium on buckyballs at zero temperature is studied using finite range
density functional and path integral Monte Carlo methods. The results include strong binding …

This paper demonstrates the effectiveness of using multiple-histogram reweighting (MHR) to
study phase transitions in confined fluids by examining capillary condensation, prewetting …

We have studied the wetting properties of 4 He adsorbed on the surface of heavy alkali
metals by using a nonlocal free-energy density functional which describes accurately the …