Additional Material: Viscosities of Inhomogeneous Systems from Generalized Entropy Scaling (doi:10.18419/darus-3769)

View:

Part 1: Document Description
Part 2: Study Description
Part 5: Other Study-Related Materials
Entire Codebook

Additional Material: Viscosities of Inhomogeneous Systems from Generalized Entropy Scaling

doi:10.18419/darus-3769

DaRUS

2024-03-25

1

Bursik, Benjamin; Stierle, Rolf; Schlaich, Alexander; Rehner, Philipp; Gross, Joachim, 2024, "Additional Material: Viscosities of Inhomogeneous Systems from Generalized Entropy Scaling", https://doi.org/10.18419/darus-3769, DaRUS, V1

Additional Material: Viscosities of Inhomogeneous Systems from Generalized Entropy Scaling

doi:10.18419/darus-3769

Bursik, Benjamin (Universität Stuttgart)

Stierle, Rolf (Universität Stuttgart)

Schlaich, Alexander (Universität Stuttgart)

Rehner, Philipp (ETH Zürich)

Gross, Joachim (Universität Stuttgart)

327154368 - SFB 1313

INST 37/935-1 FUGG

EXC 2075 - 390740016

DaRUS

LH2_RDM

Bursik, Benjamin

2023-11-07

https://doi.org/10.18419/darus-3769

Engineering, Physics, Entropy Scaling, Density Functional Theory, Transport Coefficients, PC-SAFT

This data set contains data of three categories: 1) LAMMPS input files (.lammps), postprocessing python script (.py) and density and velocity profiles (.dat) from NEMD. 2) DFT three-dimensional density profiles (.npy) for all systems. 3) Jupyter notebooks (.ipynb) for the calculation of densities from DFT, viscosity and velocity profiles from entropy scaling and for the recreation of all figures in the publication.

Funded by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) - Project Number 327154368 - SFB 1313. We thank the German Research Foundation (DFG) for supporting this work by funding EXC 2075/1 - 390740016 under Gemany's Excellence Strategy. We acknowledge support by the Stuttgart Center for Simulation Science (SimTech). The authors acknowledge support by the state of Baden-Württemberg through bwHPC.

in submission

in submission

Label:

density.ipynb

Text:

Jupyter notebook for the calculation of 3D densities with DFT.

application/x-ipynb+json

Label:

entropy_scaling.ipynb

Text:

Notebook for the calculation of viscosity and velocity profiles from entropy scaling for inhomogeneous systems.

application/x-ipynb+json

Label:

extrapolation_allResults.ipynb

Text:

Jupyter notebook for the generation of all plots of the extrapolation study.

application/x-ipynb+json

Label:

postprocessing.py

Text:

Postprocessing script for NEMD simulations.

text/x-python

Label:

requirements.txt

Text:

Requirement file for the setup of a python environment; needed for the execution of postprocessing script and jupyter notebooks in this dataset.

text/plain

Label:

3d_dft_rho.npy

Text:

3D density profile from DFT.

application/octet-stream

Label:

3d_dft_x.npy

Text:

x-coordinates for the 3D DFT calculations.

application/octet-stream

Label:

3d_dft_y.npy

Text:

y-coordinates for the 3D DFT calculations.

application/octet-stream

Label:

3d_dft_z.npy

Text:

z-coordinates for the 3D DFT calculations.

application/octet-stream

Label:

densprof.dat

Text:

Density profile from NEMD simulations.

text/x-fixed-field

Label:

densprof_fine.dat

Text:

Density profile from NEMD simulations using finer binwidth.

text/x-fixed-field

Label:

in.lammps

Text:

LAMMPS input files for NEMD simulations.

application/octet-stream

Label:

start.data

application/octet-stream

Label:

velprof.dat

Text:

Velocity profile from NEMD simulations.

text/x-fixed-field

Label:

3d_dft_rho.npy

Text:

3D density profile from DFT.

application/octet-stream

Label:

3d_dft_x.npy

Text:

x-coordinates for the 3D DFT calculations.

application/octet-stream

Label:

3d_dft_y.npy

Text:

y-coordinates for the 3D DFT calculations.

application/octet-stream

Label:

3d_dft_z.npy

Text:

z-coordinates for the 3D DFT calculations.

application/octet-stream

Label:

densprof.dat

Text:

Density profile from NEMD simulations.

text/x-fixed-field

Label:

densprof_fine.dat

Text:

Density profile from NEMD simulations using finer binwidth.

text/x-fixed-field

Label:

in.lammps

Text:

LAMMPS input files for NEMD simulations.

application/octet-stream

Label:

start.data

application/octet-stream

Label:

velprof.dat

Text:

Velocity profile from NEMD simulations.

text/x-fixed-field

Label:

3d_dft_rho.npy

Text:

3D density profile from DFT.

application/octet-stream

Label:

3d_dft_x.npy

Text:

x-coordinates for the 3D DFT calculations.

application/octet-stream

Label:

3d_dft_y.npy

Text:

y-coordinates for the 3D DFT calculations.

application/octet-stream

Label:

3d_dft_z.npy

Text:

z-coordinates for the 3D DFT calculations.

application/octet-stream

Label:

densprof.dat

Text:

Density profile from NEMD simulations.

text/x-fixed-field

Label:

densprof_fine.dat

Text:

Density profile from NEMD simulations using finer binwidth.

text/x-fixed-field

Label:

in.lammps

Text:

LAMMPS input files for NEMD simulations.

application/octet-stream

Label:

start.data

application/octet-stream

Label:

velprof.dat

Text:

Velocity profile from NEMD simulations.

text/x-fixed-field

Label:

3d_dft_rho.npy

Text:

3D density profile from DFT.

application/octet-stream

Label:

3d_dft_x.npy

Text:

x-coordinates for the 3D DFT calculations.

application/octet-stream

Label:

3d_dft_y.npy

Text:

y-coordinates for the 3D DFT calculations.

application/octet-stream

Label:

3d_dft_z.npy

Text:

z-coordinates for the 3D DFT calculations.

application/octet-stream

Label:

densprof.dat

Text:

Density profile from NEMD simulations.

text/x-fixed-field

Label:

densprof_fine.dat

Text:

Density profile from NEMD simulations using finer binwidth.

text/x-fixed-field

Label:

README.txt

text/plain

Label:

start.data

application/octet-stream

Label:

velprof.dat

Text:

Velocity profile from NEMD simulations.

text/x-fixed-field

Label:

3d_dft_rho.npy

Text:

3D density profile from DFT.

application/octet-stream

Label:

3d_dft_x.npy

Text:

x-coordinates for the 3D DFT calculations.

application/octet-stream

Label:

3d_dft_y.npy

Text:

y-coordinates for the 3D DFT calculations.

application/octet-stream

Label:

3d_dft_z.npy

Text:

z-coordinates for the 3D DFT calculations.

application/octet-stream

Label:

densprof.dat

Text:

Density profile from NEMD simulations.

text/x-fixed-field

Label:

densprof_fine.dat

Text:

Density profile from NEMD simulations using finer binwidth.

text/x-fixed-field

Label:

in.lammps

Text:

LAMMPS input files for NEMD simulations.

application/octet-stream

Label:

start.data

application/octet-stream

Label:

velprof.dat

Text:

Velocity profile from NEMD simulations.

text/x-fixed-field

Label:

3d_dft_rho.npy

Text:

3D density profile from DFT.

application/octet-stream

Label:

3d_dft_x.npy

Text:

x-coordinates for the 3D DFT calculations.

application/octet-stream

Label:

3d_dft_y.npy

Text:

y-coordinates for the 3D DFT calculations.

application/octet-stream

Label:

3d_dft_z.npy

Text:

z-coordinates for the 3D DFT calculations.

application/octet-stream

Label:

densprof.dat

Text:

Density profile from NEMD simulations.

text/x-fixed-field

Label:

densprof_fine.dat

Text:

Density profile from NEMD simulations using finer binwidth.

text/x-fixed-field

Label:

README.txt

text/plain

Label:

start.data

application/octet-stream

Label:

velprof.dat

Text:

Velocity profile from NEMD simulations.

text/x-fixed-field

Label:

3d_dft_rho.npy

Text:

3D density profile from DFT.

application/octet-stream

Label:

3d_dft_x.npy

Text:

x-coordinates for the 3D DFT calculations.

application/octet-stream

Label:

3d_dft_y.npy

Text:

y-coordinates for the 3D DFT calculations.

application/octet-stream

Label:

3d_dft_z.npy

Text:

z-coordinates for the 3D DFT calculations.

application/octet-stream

Label:

densprof.dat

Text:

Density profile from NEMD simulations.

text/x-fixed-field

Label:

densprof_fine.dat

Text:

Density profile from NEMD simulations using finer binwidth.

text/x-fixed-field

Label:

in.lammps

Text:

LAMMPS input files for NEMD simulations.

application/octet-stream

Label:

start.data

application/octet-stream

Label:

velprof.dat

Text:

Velocity profile from NEMD simulations.

text/x-fixed-field

Label:

3d_dft_rho.npy

Text:

3D density profile from DFT.

application/octet-stream

Label:

3d_dft_x.npy

Text:

x-coordinates for the 3D DFT calculations.

application/octet-stream

Label:

3d_dft_y.npy

Text:

y-coordinates for the 3D DFT calculations.

application/octet-stream

Label:

3d_dft_z.npy

Text:

z-coordinates for the 3D DFT calculations.

application/octet-stream

Label:

densprof.dat

Text:

Density profile from NEMD simulations.

text/x-fixed-field

Label:

densprof_fine.dat

Text:

Density profile from NEMD simulations using finer binwidth.

text/x-fixed-field

Label:

in.lammps

Text:

LAMMPS input files for NEMD simulations.

application/octet-stream

Label:

start.data

application/octet-stream

Label:

velprof.dat

Text:

Velocity profile from NEMD simulations.

text/x-fixed-field

Label:

3d_dft_rho.npy

Text:

3D density profile from DFT.

application/octet-stream

Label:

3d_dft_x.npy

Text:

x-coordinates for the 3D DFT calculations.

application/octet-stream

Label:

3d_dft_y.npy

Text:

y-coordinates for the 3D DFT calculations.

application/octet-stream

Label:

3d_dft_z.npy

Text:

z-coordinates for the 3D DFT calculations.

application/octet-stream

Label:

densprof.dat

Text:

Density profile from NEMD simulations.

text/x-fixed-field

Label:

densprof_fine.dat

Text:

Density profile from NEMD simulations using finer binwidth.

text/x-fixed-field

Label:

in.lammps

Text:

LAMMPS input files for NEMD simulations.

application/octet-stream

Label:

start.data

application/octet-stream

Label:

velprof.dat

Text:

Velocity profile from NEMD simulations.

text/x-fixed-field

Label:

densprof_fine.dat

Text:

Density profile from NEMD simulations using finer binwidth.

text/x-fixed-field

Label:

in.lammps

Text:

LAMMPS input files for NEMD simulations.

application/octet-stream

Label:

3d_dft_rho.npy

Text:

3D density profile from DFT.

application/octet-stream

Label:

3d_dft_x.npy

Text:

x-coordinates for the 3D DFT calculations.

application/octet-stream

Label:

3d_dft_y.npy

Text:

y-coordinates for the 3D DFT calculations.

application/octet-stream

Label:

3d_dft_z.npy

Text:

z-coordinates for the 3D DFT calculations.

application/octet-stream

Label:

densprof.dat

Text:

Density profile from NEMD simulations.

text/x-fixed-field

Label:

densprof_fine.dat

Text:

Density profile from NEMD simulations using finer binwidth.

text/x-fixed-field

Label:

in.lammps

Text:

LAMMPS input files for NEMD simulations.

application/octet-stream

Label:

start.data

application/octet-stream

Label:

velprof.dat

Text:

Velocity profile from NEMD simulations.

text/x-fixed-field

Label:

3d_dft_rho.npy

Text:

3D density profile from DFT.

application/octet-stream

Label:

3d_dft_x.npy

Text:

x-coordinates for the 3D DFT calculations.

application/octet-stream

Label:

3d_dft_y.npy

Text:

y-coordinates for the 3D DFT calculations.

application/octet-stream

Label:

3d_dft_z.npy

Text:

z-coordinates for the 3D DFT calculations.

application/octet-stream

Label:

densprof.dat

Text:

Density profile from NEMD simulations.

text/x-fixed-field

Label:

densprof_fine.dat

Text:

Density profile from NEMD simulations using finer binwidth.

text/x-fixed-field

Label:

in.lammps

Text:

LAMMPS input files for NEMD simulations.

application/octet-stream

Label:

start.data

application/octet-stream

Label:

velprof.dat

Text:

Velocity profile from NEMD simulations.

text/x-fixed-field

Label:

3d_dft_rho.npy

Text:

3D density profile from DFT.

application/octet-stream

Label:

3d_dft_x.npy

Text:

x-coordinates for the 3D DFT calculations.

application/octet-stream

Label:

3d_dft_y.npy

Text:

y-coordinates for the 3D DFT calculations.

application/octet-stream

Label:

3d_dft_z.npy

Text:

z-coordinates for the 3D DFT calculations.

application/octet-stream

Label:

densprof.dat

Text:

Density profile from NEMD simulations.

text/x-fixed-field

Label:

densprof_fine.dat

Text:

Density profile from NEMD simulations using finer binwidth.

text/x-fixed-field

Label:

README.txt

text/plain

Label:

start.data

application/octet-stream

Label:

velprof.dat

Text:

Velocity profile from NEMD simulations.

text/x-fixed-field

Label:

3d_dft_rho.npy

Text:

3D density profile from DFT.

application/octet-stream

Label:

3d_dft_x.npy

Text:

x-coordinates for the 3D DFT calculations.

application/octet-stream

Label:

3d_dft_y.npy

Text:

y-coordinates for the 3D DFT calculations.

application/octet-stream

Label:

3d_dft_z.npy

Text:

z-coordinates for the 3D DFT calculations.

application/octet-stream

Label:

densprof.dat

Text:

Density profile from NEMD simulations.

text/x-fixed-field

Label:

densprof_fine.dat

Text:

Density profile from NEMD simulations using finer binwidth.

text/x-fixed-field

Label:

in.lammps

Text:

LAMMPS input files for NEMD simulations.

application/octet-stream

Label:

start.data

application/octet-stream

Label:

velprof.dat

Text:

Velocity profile from NEMD simulations.

text/x-fixed-field

Label:

3d_dft_rho.npy

Text:

3D density profile from DFT.

application/octet-stream

Label:

3d_dft_x.npy

Text:

x-coordinates for the 3D DFT calculations.

application/octet-stream

Label:

3d_dft_y.npy

Text:

y-coordinates for the 3D DFT calculations.

application/octet-stream

Label:

3d_dft_z.npy

Text:

z-coordinates for the 3D DFT calculations.

application/octet-stream

Label:

densprof.dat

Text:

Density profile from NEMD simulations.

text/x-fixed-field

Label:

densprof_fine.dat

Text:

Density profile from NEMD simulations using finer binwidth.

text/x-fixed-field

Label:

in.lammps

Text:

LAMMPS input files for NEMD simulations.

application/octet-stream

Label:

start.data

application/octet-stream

Label:

velprof.dat

Text:

Velocity profile from NEMD simulations.

text/x-fixed-field

Label:

3d_dft_rho.npy

Text:

3D density profile from DFT.

application/octet-stream

Label:

3d_dft_x.npy

Text:

x-coordinates for the 3D DFT calculations.

application/octet-stream

Label:

3d_dft_y.npy

Text:

y-coordinates for the 3D DFT calculations.

application/octet-stream

Label:

3d_dft_z.npy

Text:

z-coordinates for the 3D DFT calculations.

application/octet-stream

Label:

densprof.dat

Text:

Density profile from NEMD simulations.

text/x-fixed-field

Label:

densprof_fine.dat

Text:

Density profile from NEMD simulations using finer binwidth.

text/x-fixed-field

Label:

in.lammps

Text:

LAMMPS input files for NEMD simulations.

application/octet-stream

Label:

start.data

application/octet-stream

Label:

velprof.dat

Text:

Velocity profile from NEMD simulations.

text/x-fixed-field

Label:

3d_dft_rho.npy

Text:

3D density profile from DFT.

application/octet-stream

Label:

3d_dft_x.npy

Text:

x-coordinates for the 3D DFT calculations.

application/octet-stream

Label:

3d_dft_y.npy

Text:

y-coordinates for the 3D DFT calculations.

application/octet-stream

Label:

3d_dft_z.npy

Text:

z-coordinates for the 3D DFT calculations.

application/octet-stream

Label:

densprof.dat

Text:

Density profile from NEMD simulations.

text/x-fixed-field

Label:

densprof_fine.dat

Text:

Density profile from NEMD simulations using finer binwidth.

text/x-fixed-field

Label:

in.lammps

Text:

LAMMPS input files for NEMD simulations.

application/octet-stream

Label:

start.data

application/octet-stream

Label:

velprof.dat

Text:

Velocity profile from NEMD simulations.

text/x-fixed-field

Label:

3d_dft_rho.npy

Text:

3D density profile from DFT.

application/octet-stream

Label:

3d_dft_x.npy

Text:

x-coordinates for the 3D DFT calculations.

application/octet-stream

Label:

3d_dft_y.npy

Text:

y-coordinates for the 3D DFT calculations.

application/octet-stream

Label:

3d_dft_z.npy

Text:

z-coordinates for the 3D DFT calculations.

application/octet-stream

Label:

densprof.dat

Text:

Density profile from NEMD simulations.

text/x-fixed-field

Label:

densprof_fine.dat

Text:

Density profile from NEMD simulations using finer binwidth.

text/x-fixed-field

Label:

in.lammps

Text:

LAMMPS input files for NEMD simulations.

application/octet-stream

Label:

start.data

application/octet-stream

Label:

velprof.dat

Text:

Velocity profile from NEMD simulations.

text/x-fixed-field