Dataset Available

Dataset supporting the publication “Structure, thermodynamics, and position-dependent diffusivity in fluids with sinusoidal density variations”

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

Published On: Jan 22 2016 20:04 UTC

DOI: https://doi.org/10.7266/N7NP22FM

UDI: R1.x141.064:0054

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No. of Files: 1

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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

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Abstract:

This dataset provides structural and dynamic measurements for hard-sphere fluids and supercooled water systems exhibiting sinusoidal density fluctuations. Data includes local and average densities, measures of available space, excess entropies, and diffusivities (along with reference data from the bulk fluids). This dataset supports the publication “Structure, thermodynamics, and position-dependent diffusivity in fluids with sinusoidal density variations” DOI: 10.1021/la5017005

Suggested Citation:

Jonathan A. Bollinger, Avni Jain, Thomas M. Truskett. 2016. Dataset supporting the publication “Structure, thermodynamics, and position-dependent diffusivity in fluids with sinusoidal density variations”. Distributed by: GRIIDC, Harte Research Institute, Texas A&M University–Corpus Christi. doi:10.7266/N7NP22FM

Publications:

Bollinger, J. A., Jain, A., & Truskett, T. M. (2014). Structure, Thermodynamics, and Position-Dependent Diffusivity in Fluids with Sinusoidal Density Variations. Langmuir, 30(28), 8247–8252. doi:10.1021/la5017005

Purpose:

Our objective in this work was to understand how the lengthscale and strength of structural inhomogeneity in fluid systems can impact their position-dependent and average dynamics, useful because structure (in, e.g., colloids) can frequently be tuned experimentally. 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 structuring (due to frustrating external or interparticle interactions) on the relaxation of colloidal suspensions.

Data Parameters and Units:

All properties are appropriately non-dimensionalized for hard-sphere systems. Local and average densities, available space, excess entropies, mean-squared displacements (versus time), and diffusivities. For water systems: densities (g/cc), diffusivities (cm^2/s), and tetrahedral order parameter (ND).D(z): position-dependent diffusivity P(z): density, Q_tet(z): orientational order parameter, Dxy: diffusion coefficients in the homogenous plane, L: wavelength, LADM: local average density model.