Abstract:

This dataset provides structural and dynamic measurements for binary hard-sphere fluids confined to slit pores, including local and average packing fractions, measures of local available space, mean-squared displacements, and diffusivities (along with reference data from the bulk hard-sphere fluid. Data spans both the equilibrium fluid and supercooled regimes. This dataset supports the publication “Local structure-mobility relationships of confined fluids reverse upon supercooling” DOI: 10.1063/1.4919688

Suggested Citation:

Jonathan A. Bollinger, Thomas M. Truskett. 2016. Dataset supporting the publication “Local structure-mobility relationships of confined fluids reverse upon supercooling”. Distributed by: GRIIDC, Harte Research Institute, Texas A&M University–Corpus Christi. doi:10.7266/N74Q7RZ6

Publications:

Bollinger, J. A., Jain, A., Carmer, J., & Truskett, T. M. (2015). Communication: Local structure-mobility relationships of confined fluids reverse upon supercooling. J. Chem. Phys., 142(16), 161102. doi:10.1063/1.4919688

Purpose:

Our objective in this work was to understand the impact of supercooling (i.e., onset of glassy dynamics) on position-dependent and average particle motions in inhomogeneous fluids, of which confined thin films are an archetypal case. This not only serves as a reference test for recently-introduced methods that can resolve local dynamics in structurally-varying fluids, but also aids in understanding impacts of confinement on the relaxation of colloidal suspensions.

Data Parameters and Units:

All properties are appropriately non-dimensionalized. Local and average densities, packing fractions, insertion probabilities, mean-squared displacements (versus time), and diffusivities. Fig-2 folder contains local total packing fractions and local diffusivities in the z-direction of small particles calculated from MD and BD simulations. MD: molecular dynamics, BD: Brownian dynamics, WCA: Weeks-Chandler-Andersen pair potential. H: pore size, PF: packing fraction, XA: mole fraction of small component (equal to that of large component) for ternary systems, DB: delta in diameter for ternary systems. Fig-3 folder contains mean-square displacements per particle and lag times for small and large particles from MD and BD simulations. MSD: mean-square displacements, WCA: Weeks-Chandler-Andersen pair potential. H: pore size, PF: packing fraction, XA: mole fraction of small component (equal to that of large component) for ternary systems, DB: delta in diameter for ternary systems, bd: Brownian dynamics. Fig-4 folder contains local total packing fractions and individual component densities and MSDs per particle for various lag times. Fig-5 folder contains average component diffusivities and average component insertion probabilities for small and large particles. Rho: average component insertion probabilities, rho-sm: for small particles, rho-large: for large particles, D/D0-sm: average component diffusivities for small particles, D/D0-lg: average component diffusivities for large particles, H: pore size.

Individual Files: