THE DENSITY PROFILES OF A LENNARD -JONES FLUID CONFINED TO A SLIT

the density profiles of a lennard -jones fluid confined to a slit

the structure of fluids confined by planar walls is studied using density functional theory. the density functional used is a generalized form of the hypernetted chain (hnc) functional which contains a term third order in the density. this term is chosen to ensure that the modified density functional gives the correct bulk pressure. the proposed density functional applied to a lennard-jones flu...

A continuum approach applied to a strongly confined Lennard-Jones fluid

Results from molecular dynamics simulations are analyzed with a continuum approach. It is shown that for strongly confined fluids the Navier-Stokes equations for incompressible, Newtonian fluids are not applicable over the whole channel. Near the walls, a Knudsen layer is formed and interesting oscillatory structures are seen, the fluid behaves non-Newtonian in these regions.

Weighted density functional theory for simple fluids: supercritical adsorption of a Lennard-Jones fluid in an ideal slit pore.

The adsorption of a Lennard-Jones fluid in an ideal slit pore is studied using weighted density functional theory. The intrinsic Helmholtz free-energy functional is separated into repulsive and attractive contributions. Rosenfeld's accurate fundamental measure functional is employed for the repulsive functional while another weighted density functional method is employed for the attractive func...

Specifics of freezing of Lennard-Jones fluid confined to molecularly thin layers

Freezing of a Lennard-Jones fluid between solid surfaces was studied using grand canonical Monte Carlo and molecular dynamics simulations. We explored the formation of frozen phases of hexagonal and orthorhombic symmetry in mono-, bi-, and tri-layer structures. The freezing transition, the type of lattice, and translational and orientational ordering were identified on the basis of orientationa...

An EQT-based cDFT approach for a confined Lennard-Jones fluid mixture.

Empirical potential-based quasi-continuum theory (EQT) provides a route to incorporate atomistic detail into continuum framework such as the Nernst-Planck equation. EQT can also be used to construct a grand potential functional for classical density functional theory (cDFT). The combination of EQT and cDFT provides a simple and fast approach to predict the inhomogeneous density, potential profi...

Title Triple point of Lennard-Jones fluid in slit nanopore: Solidification of critical condensate