Connection Between Thermodynamics and Dynamics of Simple Fluids in Pores: Impact of Fluid-Fluid Interaction Range and Fluid-Solid Interaction Strength.

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, W. P.; Siderius, D. W.; Shen, V. K.; Truskett, T. M.; Errington, J. R. Langmuir2013, 29, 14527-14535]. Although increasing the fluid-fluid interaction range changes both the thermodynamics and the 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 r

SUBMITTER: Krekelberg WP 

PROVIDER: S-EPMC5695693 | biostudies-literature | 2017 Aug

REPOSITORIES: biostudies-literature