Beyond the mean-field approximation for pair correlations in classical density functional theory: Reference inhomogeneous non-associating monomeric fluids for use with SAFT-VR Mie DFT.

A free-energy functional is presented to explicitly take into account pair correlations between molecules in inhomogeneous fluids. The framework of classical density functional theory (DFT) is used to describe the variation in the density of molecules interacting through a Mie (generalized Lennard-Jones) potential. Grand Canonical Monte Carlo simulations are performed for the systems to validate the new functional.

Determining interfacial tension and critical micelle concentrations of surfactants from atomistic molecular simulations.

Hypothesis Atomistically-detailed models of surfactants provide quantitative information on the molecular interactions and spatial distributions at fluid interfaces. Hence, it should be possible to extract from this information, macroscopical thermophysical properties such as interfacial tension, critical micelle concentrations and the relationship between these properties and the bulk fluid surfactant concentrations. Simulations and Experiments Molecular-scale interfacial of systems containing n-dodecyl β-glucoside (APG) are simulated using classical molecular dynamics.

Molecular Simulation of the Adsorption and Diffusion in Cylindrical Nanopores: Effect of Shape and Fluid⁻Solid Interactions.

We report on molecular simulations of model fluids composed of three tangentially bonded Lennard-Jones interaction sites with three distinct morphologies: a flexible "pearl-necklace" chain, a rigid "stiff" linear configuration, and an equilateral rigid triangular ring. The adsorption of these three models in cylindrical pores of diameters 1, 2, and 3 nm and with varying solid⁻fluid strength was determined by direct molecular dynamics simulations, where a sample pore was placed in contact with a bulk fluid. Adsorption isotherms of Type I, V, and H1 were obtained depending on the choice of pore size and solid⁻fluid strength.