Wetting transitions of continuously varying or infinite order from a mean-field density-functional theory

Mean - field dynamical density functional theory

We examine the out-of-equilibrium dynamical evolution of density profiles of ultrasoft particles under time-varying external confining potentials in three spatial dimensions. The theoretical formalism employed is the dynamical density functional theory (DDFT) of Marini Bettolo Marconi and Tarazona [J. Chem. Phys. 110, 8032 (1999)], supplied by an equilibrium excess free energy functional that i...

Critical wetting : the domain of validity of mean field theory

2014 Below the consolute point of a binary mixture, the presence of a wall which adsorbs preferentially one of the two liquids may induce a new transition, the wetting transition. Above the wetting temperature Tw the phase adsorbed by the wall forms a macroscopic film. This transition has recently been analysed in the framework of mean field theory, and for a range of values of the parameters o...

A Density Functional Theory Study of Structure of Phosphonic Acid

The molecular structure of the stable conformation of phosphonic acid in gas phase has beencomputed by employing complete geometry optimization in Density Functional Theory(DFT) methods. The methods used for calculations are B3LYP, BP86 and B3PW91 that havebeen studied in two series of basis sets: D95** and 6-31+G(d,p) for hydrogen and oxygenatoms; LANL2DZ for phosphorus. Bond lengths and angle...

A Density Functional Theory Study of Boron Nitride Nano-Ribbons

The electronic and structural properties of pristine and carbon doped (C-doped) boron nitride nano-ribbons(BNNRs) have been studied employing density functional theory (DFT) calculations. Total energies, gapenergies, dipole moments, and quadrupole coupling constants (qcc) have been calculated in the optimizedstructures of the investigated BNNRs. The results indicated that the stability and gap ...

On the order of the spin glass transitions in mean field theory