Flow and structure of fluids in functionalized nanopores

TL;DR

This study uses molecular dynamics simulations to explore how fluid structure and flow in functionalized nanopores depend on nanotube properties and fluid interactions, revealing unique behaviors linked to fluid-fluid interaction scales.

Contribution

It demonstrates how the presence of a second length scale in fluid interactions influences flow and structure in functionalized nanopores, highlighting the impact of nanotube radius and surface chemistry.

Findings

Flow depends on solvophilic site density and nanotube radius.

Fluid structure varies with nanotube properties and interaction scales.

Distinct behaviors emerge for fluids with water-like anomalies.

Abstract

We investigate through non-equilibrium Molecular Dynamics simulations the structure and flow of fluids in functionalized nanopores. The nanopores are modeled as cylindrical structures with solvophilic and solvophobic sites. Two fluids are modeled. The first is a standard Lennard Jones fluid. The second one is modeled with a isotropic two-length scale potential, which exhibits in bulk water-like anomalies. Our results indicates distinct dependence of the overall mass flux for each species of fluid with the number of solvophilic sites for different nanotubes radii. Also, the density and fluid structure are dependent from the nanotube radius and the solvophilic properties of the nanotube. This indicates that the presence of a second length scale in the fluid-fluid interaction will lead to distinct behavior. Also, our results shows that chemically functionalized nanotubes with different radius will have distinct nano-fluidic features. Our results are explained in the basis of the characteristic scale fluid properties and the effects of nanoconfinement.