Thermophysical properties of nanoconfined argon fluid

E Satiroglu and YC Chen and M Ozsipahi and A Beskok, MOLECULAR SIMULATION, 51, 219-228 (2025).

DOI: 10.1080/08927022.2025.2468362

This study focuses on the thermophysical properties of argon fluid confined in platinum nanochannels evaporating into its own vapor pressure through a meniscus. Molecular Dynamics (MD) simulations for this system require the determination of the correct simulation parameters that yield standard fluid properties. First, MD simulations of argon thin-film in equilibrium with its own vapor pressure are performed using different Lennard-Jones (LJ) cutoff radii. MD calculated liquid/vapor densities and pressures, and the surface tension matched their standard values using an LJ cutoff radius of 4 molecular diameters (sigma). Second, MD simulations of argon fluid at different channel heights and argon-platinum interaction strengths are simulated. Surface tension significantly affects the liquid pressure in nanochannels, leading to negative mechanical pressures in ultra-small clearances. The surface tension calculated from MD is compared with the predictions of the Young-Laplace equation, which requires extraction of the radius of curvature and pressure differences across the meniscus. While surface tension from MD data converges uniformly to its bulk value with increased channel height, predictions from the Young-Laplace equation show fluctuations.

Return to Publications page