PN 3

SimTech EXC 2075 Project Network 3 "Data-integrated model reduction for particles and continua"

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511 to 520 of 793 Results

table-thermodynamic-Mg-LDA.txt Jan 11, 2023 - Data for: High-accuracy thermodynamic properties to the melting point from ab initio calculations aided by machine-learning potentials Plain Text - 71.3 KB - MD5: a313c65d6746aed9be839d3deed32472 The free energies and the final thermodynamic database (properties) for hcp Mg using the LDA functional.
table-thermodynamic-Mg-PBE.txt Jan 11, 2023 - Data for: High-accuracy thermodynamic properties to the melting point from ab initio calculations aided by machine-learning potentials Plain Text - 71.3 KB - MD5: 10a8526588777a0e97fce7b3bf033df1 The free energies and the final thermodynamic database (properties) for hcp Mg using the PBE functional.
table-thermodynamic-Nb-PBE.txt Jan 11, 2023 - Data for: High-accuracy thermodynamic properties to the melting point from ab initio calculations aided by machine-learning potentials Plain Text - 223.3 KB - MD5: 053991292e5763b7de677bed3531cbd3 The free energies and the final thermodynamic database (properties) for bcc Nb using the PBE functional.
table-thermodynamic-Ni-PBE.txt Jan 11, 2023 - Data for: High-accuracy thermodynamic properties to the melting point from ab initio calculations aided by machine-learning potentials Plain Text - 138.4 KB - MD5: 0e9c88396227953c9c2b0aba2476585b The free energies and the final thermodynamic database (properties) for fcc Ni using the PBE functional.
Supplementary material for 'Predicting and rationalizing the Soret coefficient of binary Lennard-Jones mixtures in the liquid state' Aug 26, 2022 - Institute of Thermodynamics and Thermal Process Engineering Zimmermann, Nils Edvin Richard; Guevara-Carrion, Gabriela; Vrabec, Jadran; Hansen, Niels, 2022, "Supplementary material for 'Predicting and rationalizing the Soret coefficient of binary Lennard-Jones mixtures in the liquid state'", https://doi.org/10.18419/DARUS-2996, DaRUS, V2 Supplementary material for 'Predicting and rationalizing the Soret coefficient of binary Lennard-Jones mixtures in the liquid state' (N. E. R. Zimmermann, G. Guevara-Carrion, J. Vrabec, N. Hansen, Adv. Theory Simul., 2022) containing scripts, packages, and files to re-create and to submit LAMMPS simulations performed for non-equilibrium molecular d...
nemd_english.mp4 Aug 26, 2022 - Supplementary material for 'Predicting and rationalizing the Soret coefficient of binary Lennard-Jones mixtures in the liquid state' MPEG-4 Video - 7.5 MB - MD5: 013b6dc758daa1905c63217592b6e989
nemd_german.mp4 Aug 26, 2022 - Supplementary material for 'Predicting and rationalizing the Soret coefficient of binary Lennard-Jones mixtures in the liquid state' MPEG-4 Video - 7.5 MB - MD5: 2726bd5ea50ce9dda649d791bb4c4979
README.txt Aug 26, 2022 - Supplementary material for 'Predicting and rationalizing the Soret coefficient of binary Lennard-Jones mixtures in the liquid state' Plain Text - 282 B - MD5: 8e369040aa2eae5453d7e716f60a7c28
analyze_lj_emd_equil.py Aug 3, 2022 - Supplementary material for 'Predicting and rationalizing the Soret coefficient of binary Lennard-Jones mixtures in the liquid state' Python Source Code - 5.4 KB - MD5: 403049818d5b1e9da9208b587243ecc1
analyze_lj_nemd_campaign.py Aug 3, 2022 - Supplementary material for 'Predicting and rationalizing the Soret coefficient of binary Lennard-Jones mixtures in the liquid state' Python Source Code - 2.2 KB - MD5: f8652d31043358d0c4474179bf888e20

table-thermodynamic-Mg-LDA.txt

Jan 11, 2023 - Data for: High-accuracy thermodynamic properties to the melting point from ab initio calculations aided by machine-learning potentials

Plain Text - 71.3 KB -

The free energies and the final thermodynamic database (properties) for hcp Mg using the LDA functional.

table-thermodynamic-Mg-PBE.txt

Jan 11, 2023 - Data for: High-accuracy thermodynamic properties to the melting point from ab initio calculations aided by machine-learning potentials

Plain Text - 71.3 KB -

The free energies and the final thermodynamic database (properties) for hcp Mg using the PBE functional.

table-thermodynamic-Nb-PBE.txt

Jan 11, 2023 - Data for: High-accuracy thermodynamic properties to the melting point from ab initio calculations aided by machine-learning potentials

Plain Text - 223.3 KB -

The free energies and the final thermodynamic database (properties) for bcc Nb using the PBE functional.

table-thermodynamic-Ni-PBE.txt

Jan 11, 2023 - Data for: High-accuracy thermodynamic properties to the melting point from ab initio calculations aided by machine-learning potentials

Plain Text - 138.4 KB -

The free energies and the final thermodynamic database (properties) for fcc Ni using the PBE functional.

Supplementary material for 'Predicting and rationalizing the Soret coefficient of binary Lennard-Jones mixtures in the liquid state'

Aug 26, 2022 - Institute of Thermodynamics and Thermal Process Engineering

Zimmermann, Nils Edvin Richard; Guevara-Carrion, Gabriela; Vrabec, Jadran; Hansen, Niels, 2022, "Supplementary material for 'Predicting and rationalizing the Soret coefficient of binary Lennard-Jones mixtures in the liquid state'", https://doi.org/10.18419/DARUS-2996, DaRUS, V2

Supplementary material for 'Predicting and rationalizing the Soret coefficient of binary Lennard-Jones mixtures in the liquid state' (N. E. R. Zimmermann, G. Guevara-Carrion, J. Vrabec, N. Hansen, Adv. Theory Simul., 2022) containing scripts, packages, and files to re-create and to submit LAMMPS simulations performed for non-equilibrium molecular d...

nemd_english.mp4

Aug 26, 2022 - Supplementary material for 'Predicting and rationalizing the Soret coefficient of binary Lennard-Jones mixtures in the liquid state'

MPEG-4 Video - 7.5 MB -

nemd_german.mp4

Aug 26, 2022 - Supplementary material for 'Predicting and rationalizing the Soret coefficient of binary Lennard-Jones mixtures in the liquid state'

MPEG-4 Video - 7.5 MB -

README.txt

Aug 26, 2022 - Supplementary material for 'Predicting and rationalizing the Soret coefficient of binary Lennard-Jones mixtures in the liquid state'

Plain Text - 282 B -

analyze_lj_emd_equil.py

Aug 3, 2022 - Supplementary material for 'Predicting and rationalizing the Soret coefficient of binary Lennard-Jones mixtures in the liquid state'

Python Source Code - 5.4 KB -