Nonequilibrium molecular dynamics simulations of nanoconfined fluids at solid-liquid interfaces

Area of Science:

• Fluid dynamics
• Nanotechnology
• Computational physics

Background:

• Understanding fluid behavior in nanoscale confinement is crucial for various applications.
• Surface properties significantly influence fluid hydrodynamics at the nanoscale.

Purpose of the Study:

• To investigate hydrodynamic properties of Lennard-Jones fluids in nanochannels.
• To analyze density, stress, and viscosity profiles under varying channel widths and surface wettabilities.
• To propose and validate a linear relationship between density and viscosity in confined nanofluidic flows.

Main Methods:

• Molecular dynamics simulations were employed.
• Simulations were conducted for nanochannels with varying widths.
• Hydrophilic and hydrophobic surface wetting properties were investigated.

Main Results:

• Fluid density, stress, and viscosity profiles across the nanochannel were obtained.
• A linear relationship between density and viscosity was identified in confined, inhomogeneous nanofluidic flows.
• The validity of this relationship was explored using coarse-grained models like dynamic density functional theory.

Conclusions:

• The study establishes a predictive linear relationship for nanofluidic viscosity based on density.
• Findings contribute to the understanding of fluid behavior in confined geometries.
• The proposed relationship offers a valuable tool for modeling and designing nanofluidic systems.