Configurational temperature profile in confined fluids. I. Atomic fluid

Configurational temperature profile in confined fluids. II. Molecular fluids

Solvation Force of Ellipse-Shaped Molecules Moving in One Dimension and Confined between Two Parallel Planar Walls

     The model fluids containing hard ellipses (HEs) and Gay-Berne (GB) particles where their center is moving in one dimension and confined between two parallel walls with different interactions are investigated using Monte Carlo simulation, NVT ensemble. The dependency of fluid pressure with respect to the wall distances is studied. The oscillatory behaviors are seen in this quantity against ...

Behavior of the Confined Hard-sphere Fluid within Nanoslits: a Fundamental-measure Density-functional Theory Study

A property of central interest for theoretical study of nanoconfined fluids is the density distribution of molecules. The density profile of the hard-sphere fluids confined within nanoslit pores is a key quantity for understanding the configurational behavior of confined real molecules. In this report, we produce the density profile of the hard-sphere fluid confined within nanoslit pores using ...

A combined quasi-continuum/Langevin equation approach to study the self-diffusion dynamics of confined fluids.

In this work, we combine our earlier proposed empirical potential based quasi-continuum theory, (EQT) [A. V. Raghunathan, J. H. Park, and N. R. Aluru, J. Chem. Phys. 127, 174701 (2007)], which is a coarse-grained multiscale framework to predict the static structure of confined fluids, with a phenomenological Langevin equation to simulate the dynamics of confined fluids in thermal equilibrium. A...

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...