PN 3-8

Use of physically-based surrogate models to accelerate the optimization of classical force fields and development of new reduced order models for transport properties based on entropy scaling. Machine-learned models for transport properties will be developed with an increasing data-base of simulated force field parameters and substances.

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1 to 10 of 426 Results

Additional Material: Viscosities of Inhomogeneous Systems from Generalized Entropy Scaling Mar 25, 2024 - A01: Molecular detail in ﬂuid simulations: Density Functional Theory within component and momentum balances 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 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 entro...
3d_dft_rho.npy Mar 25, 2024 - Additional Material: Viscosities of Inhomogeneous Systems from Generalized Entropy Scaling Unknown - 8.0 MB - MD5: cbb862f025e42ef2a3de6c27e502e850 3D density profile from DFT.
3d_dft_rho.npy Mar 25, 2024 - Additional Material: Viscosities of Inhomogeneous Systems from Generalized Entropy Scaling Unknown - 8.0 MB - MD5: 87bbffb5191e20068eac1509c26a8965 3D density profile from DFT.
3d_dft_rho.npy Mar 25, 2024 - Additional Material: Viscosities of Inhomogeneous Systems from Generalized Entropy Scaling Unknown - 8.0 MB - MD5: 4fa3714812f529dd3ee42d796e83b807 3D density profile from DFT.
3d_dft_rho.npy Mar 25, 2024 - Additional Material: Viscosities of Inhomogeneous Systems from Generalized Entropy Scaling Unknown - 8.0 MB - MD5: b1da12e40a492f32fab0774ca40e84a7 3D density profile from DFT.
3d_dft_rho.npy Mar 25, 2024 - Additional Material: Viscosities of Inhomogeneous Systems from Generalized Entropy Scaling Unknown - 8.0 MB - MD5: 4210cd05323398a88b63a83d21577da8 3D density profile from DFT.
3d_dft_rho.npy Mar 25, 2024 - Additional Material: Viscosities of Inhomogeneous Systems from Generalized Entropy Scaling Unknown - 8.0 MB - MD5: 4210cd05323398a88b63a83d21577da8 3D density profile from DFT.
3d_dft_rho.npy Mar 25, 2024 - Additional Material: Viscosities of Inhomogeneous Systems from Generalized Entropy Scaling Unknown - 8.0 MB - MD5: a15cee3b9cd0dab33d23e4a2753063d0 3D density profile from DFT.
3d_dft_rho.npy Mar 25, 2024 - Additional Material: Viscosities of Inhomogeneous Systems from Generalized Entropy Scaling Unknown - 8.0 MB - MD5: 77a8312532a0f89ff6fe7eaf5edb2010 3D density profile from DFT.
3d_dft_rho.npy Mar 25, 2024 - Additional Material: Viscosities of Inhomogeneous Systems from Generalized Entropy Scaling Unknown - 8.0 MB - MD5: 4fa3714812f529dd3ee42d796e83b807 3D density profile from DFT.

Additional Material: Viscosities of Inhomogeneous Systems from Generalized Entropy Scaling

Mar 25, 2024 - A01: Molecular detail in ﬂuid simulations: Density Functional Theory within component and momentum balances

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

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 entro...

3d_dft_rho.npy

Mar 25, 2024 - Additional Material: Viscosities of Inhomogeneous Systems from Generalized Entropy Scaling

Unknown - 8.0 MB -

3D density profile from DFT.

3d_dft_rho.npy

Mar 25, 2024 - Additional Material: Viscosities of Inhomogeneous Systems from Generalized Entropy Scaling

Unknown - 8.0 MB -

3D density profile from DFT.

3d_dft_rho.npy

Mar 25, 2024 - Additional Material: Viscosities of Inhomogeneous Systems from Generalized Entropy Scaling

Unknown - 8.0 MB -

3D density profile from DFT.

3d_dft_rho.npy

Mar 25, 2024 - Additional Material: Viscosities of Inhomogeneous Systems from Generalized Entropy Scaling

Unknown - 8.0 MB -

3D density profile from DFT.

3d_dft_rho.npy

Mar 25, 2024 - Additional Material: Viscosities of Inhomogeneous Systems from Generalized Entropy Scaling

Unknown - 8.0 MB -

3D density profile from DFT.

3d_dft_rho.npy

Mar 25, 2024 - Additional Material: Viscosities of Inhomogeneous Systems from Generalized Entropy Scaling

Unknown - 8.0 MB -

3D density profile from DFT.

3d_dft_rho.npy

Mar 25, 2024 - Additional Material: Viscosities of Inhomogeneous Systems from Generalized Entropy Scaling

Unknown - 8.0 MB -

3D density profile from DFT.

3d_dft_rho.npy

Mar 25, 2024 - Additional Material: Viscosities of Inhomogeneous Systems from Generalized Entropy Scaling

Unknown - 8.0 MB -

3D density profile from DFT.

3d_dft_rho.npy

Mar 25, 2024 - Additional Material: Viscosities of Inhomogeneous Systems from Generalized Entropy Scaling

Unknown - 8.0 MB -

3D density profile from DFT.

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