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Connection between thermodynamics and dynamics of simple fluids in pores: impact of fluid-fluid interaction range and fluid-solid interaction strength

Published

Author(s)

William P. Krekelberg, Daniel W. Siderius, Vincent K. Shen, Thomas M. Truskett, Jeffrey R. Errington

Abstract

Using molecular simulations, we investigate how the range of fluid-fluid (adsorbate-adsorbate) interactions and the strength of fluid-solid (adsorbate-adsorbent) interactions impact the strong connection between distinct adsorptive regimes and distinct self-diffusivity regimes reported in Krekelberg et al. [Langmuir (29) 14527,(2013)]. Although increasing the fluid-fluid interaction range changes both the thermodynamics and dynamic properties of adsorbed fluids, the previously reported connection between adsorptive filling regimes and self-diffusivity regimes remains. Increasing the fluid-fluid interaction range leads to enhanced layering and decreased self-diffusivity in the multilayer-formation regime, but has little effect on the properties within film-formation and pore-filling regimes. We also find that weakly attractive adsorbents, which do not display distinct multilayer formation, are hard-sphere-like at super- and sub-critical temperatures. In this case, the self-diffusivity of the confined and bulk fluids have a nearly identical scaling-relationship with effective density.
Citation
Journal of Physical Chemistry C
Volume
121
Issue
30

Keywords

Molecular simulations, Molecular dynamics, Monte Carlo, Diffusion, Confined fluids, Adsorption, fluid-properties
Created July 5, 2017, Updated November 10, 2018