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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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...
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
analyze_lj_nemd.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 - 9.4 KB - MD5: 73c75071932dc3e56d36b7b4e9931abe
average_soret_data.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 - 2.6 KB - MD5: efc0ae22ab1665269c0427d1a362a400
calc_shukla.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 - 2.8 KB - MD5: 2e1904301a5fcdda577433b6670b5861
calculate_soret_data_one_simulation.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 - 7.2 KB - MD5: 5ab7cbe22daee0da326e15914a11c7f0
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