We present a classical density functional theory (DFT) for fluid mixtures that is based on a
third-order thermodynamic perturbation theory of Feynman-Hibbs-corrected Mie potentials …

The doping of alkali metal groups (LiO-, NaO-and KO-) into porous carbons (PC) for acetone
and methanol adsorption were studied for the first time by Grand Canonical Monte Carlo …

We present a perturbation theory that combines the use of a third-order Barker–Henderson
expansion of the Helmholtz energy with Mie-potentials that include first-(Mie-FH1) and …

Hydrogen exhibits interesting behavior that has intrigued many researchers in the last few
years. It also provides a promising option for reducing carbon dioxide emissions but requires …

In this work, the Helmholtz free energy for fluid–fluid interactions is coupled with the
Helmholtz free energy for solid–fluid interactions to calculate the adsorption of non-quantum …

Syndiotactic polystyrene (sPS) is a stereoregular semicrystalline polymer which presents
complex polymorphic behaviour and has been explored as an alternative for hydrogen …

The focus of our study is an in-depth investigation of the quantum effects associated with the
surface tension and other thermodynamic properties of nanoscopic liquid drops. The …

We present a thermodynamic perturbation theory for fluids composed of N quantum particles
of diameter α and mass m contained within a volume V at temperature T, interacting via a …

Adsorption of molecular hydrogen () onto graphene and other carbon-based substrates is
currently a research area of interest, where molecular-based approaches are required to …

Isothermal-isobaric path integral centroid molecular dynamics simulations were conducted
for fluid 4 He at more than 600 state points in the proximity of the critical point to reveal the …