Dataset Available

Dataset supporting the publication “How Local and Average Particle Diffusivities of Inhomogeneous Fluids Depend on Microscopic Dynamics”

Authors: Jonathan A. Bollinger, Avni Jain, Thomas M. Truskett

Published On: Jan 22 2016 17:53 UTC

DOI: https://doi.org/10.7266/N7D50JZ1

UDI: R1.x141.064:0075

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No. of Downloads: 3

No. of Files: 1

File Size: 3.41 MB

File Format(s):
Excel spreadsheet

Project Information

Funded By:
Gulf of Mexico Research Initiative

Funding Cycle:
RFP-I

Research Group:
Consortium for the Molecular Engineering of Dispersant Systems (C-MEDS)

Point of Contact

Thomas M. Truskett
The University of Texas at Austin / Department of Chemical Engineering
truskett@che.utexas.edu

Theme keywords

Inhomogeneous fluids, Thermodynamics, Fokker-Planck, Simulations, Brownian dynamics

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Abstract:

This dataset provides structural and dynamic measurements for hard-sphere fluids exhibiting sinusoidal density fluctuations, governed by either Newtonian molecular dynamics or stochastic Brownian dynamics. Data includes local and average densities, packing fractions, measures of available space, and diffusivities (along with reference data from the bulk fluids and from experiments on pseudo-hard-sphere colloids). This dataset supports the publication “How Local and Average Particle Diffusivities of Inhomogeneous Fluids Depend on Microscopic Dynamics” DOI: 10.1021/jp508887r

Suggested Citation:

Jonathan A. Bollinger, Avni Jain, Thomas M. Truskett. 2016. Dataset supporting the publication “How Local and Average Particle Diffusivities of Inhomogeneous Fluids Depend on Microscopic Dynamics”. Distributed by: GRIIDC, Harte Research Institute, Texas A&M University–Corpus Christi. doi:10.7266/N7D50JZ1

Publications:

Bollinger, J. A., Jain, A., & Truskett, T. M. (2015). How Local and Average Particle Diffusivities of Inhomogeneous Fluids Depend on Microscopic Dynamics. J. Phys. Chem. B, 119(29), 9103–9113. doi:10.1021/jp508887r

Purpose:

Our objective in this work was to understand how the choice of Newtonian or Brownian (overdamped Langevin ignoring hydrodynamic interactions) dynamics, which are commonly used in simulations to approximate “molecular” and “colloidal” systems, respectively, impacts single-particle dynamics along inhomogeneous coordinates. This also serves as a reference test for recently-introduced methods that can resolve local dynamics in structurally-varying fluids, and addresses questions about which simple, conventional approach best approximates colloidal systems.

Data Parameters and Units:

All properties are appropriately non-dimensionalized for hard-sphere systems. Local and average densities, packing fractions, available space, and diffusivities, along with predicted curves from various empirical models for dynamics. MD: Newtonian molecular dynamics, BD: Brownian dynamics; Weighted densities: Van der Waals (VDW) and Tarazona (TAR); Dz(z): position-dependent diffusivities, Dxy: diffusion coefficients in the homogeneous direction.