A01: Molecular detail in ﬂuid simulations: Density Functional Theory within component and momentum balances

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License: CC BY 4.0

1 to 10 of 94 Results

benzene.csv Mar 1, 2024 - Supporting Information: Notebooks, Solute Configurations and Solvation Free Energy Data Comma Separated Values - 5.2 KB - MD5: a97309de3dd6586de2f04a173415563d Solvation free energies from PC-SAFT DFT, the PC-SAFT equation of state and experimental data from the MNSOL database.
benzene - Kopie.tab Mar 1, 2024 - Supporting Information: Notebooks, Solute Configurations and Solvation Free Energy Data Tabular Data - 5.4 KB - 7 Variables, 75 Observations - UNF:6:a3LnX1fPfbEnPqBPUyqCew==
calculate_SFE.ipynb Mar 1, 2024 - Supporting Information: Notebooks, Solute Configurations and Solvation Free Energy Data Jupyter Notebook - 17.9 KB - MD5: d6ea8c0acd6f60f6fa017fb768e99019 Jupyter notebook for calculating solvation free energies.
cyclohexane.csv Mar 1, 2024 - Supporting Information: Notebooks, Solute Configurations and Solvation Free Energy Data Comma Separated Values - 6.9 KB - MD5: eefe4ff0fa2bae8932a0c37660dea7a3 Solvation free energies from PC-SAFT DFT, the PC-SAFT equation of state and experimental data from the MNSOL database.
decane.csv Mar 1, 2024 - Supporting Information: Notebooks, Solute Configurations and Solvation Free Energy Data Comma Separated Values - 2.7 KB - MD5: 855fe5647c82f02eac3e91f40110d47a Solvation free energies from PC-SAFT DFT, the PC-SAFT equation of state and experimental data from the MNSOL database.
dodecane.tab Mar 1, 2024 - Supporting Information: Notebooks, Solute Configurations and Solvation Free Energy Data Tabular Data - 549 B - 1 Variables, 8 Observations - UNF:6:Fp0girSWdqoMqqDUGOHFTQ== Solvation free energies from PC-SAFT DFT, the PC-SAFT equation of state and experimental data from the MNSOL database.
esper2023.json Mar 1, 2024 - Supporting Information: Notebooks, Solute Configurations and Solvation Free Energy Data JSON - 862.1 KB - MD5: 192093b119359e8a3bfd92e99917d89b Parameters for the calculation of solvation free energies with the PC-SAFT equation of state.
ethylbenzene.csv Mar 1, 2024 - Supporting Information: Notebooks, Solute Configurations and Solvation Free Energy Data Comma Separated Values - 2.1 KB - MD5: 4a617020e969af84898da7ca0362b71c Solvation free energies from PC-SAFT DFT, the PC-SAFT equation of state and experimental data from the MNSOL database.
heptane.csv Mar 1, 2024 - Supporting Information: Notebooks, Solute Configurations and Solvation Free Energy Data Comma Separated Values - 4.6 KB - MD5: 7bdd38f0afa086ba0541a99a3df4d82f Solvation free energies from PC-SAFT DFT, the PC-SAFT equation of state and experimental data from the MNSOL database.
hexadecane.csv Mar 1, 2024 - Supporting Information: Notebooks, Solute Configurations and Solvation Free Energy Data Comma Separated Values - 14.6 KB - MD5: 16c793041778eb6065225747d68a5c49 Solvation free energies from PC-SAFT DFT, the PC-SAFT equation of state and experimental data from the MNSOL database.

benzene.csv

Mar 1, 2024 - Supporting Information: Notebooks, Solute Configurations and Solvation Free Energy Data

Comma Separated Values - 5.2 KB -

Solvation free energies from PC-SAFT DFT, the PC-SAFT equation of state and experimental data from the MNSOL database.

benzene - Kopie.tab

Mar 1, 2024 - Supporting Information: Notebooks, Solute Configurations and Solvation Free Energy Data

Tabular Data - 5.4 KB - 7 Variables, 75 Observations -

calculate_SFE.ipynb

Mar 1, 2024 - Supporting Information: Notebooks, Solute Configurations and Solvation Free Energy Data

Jupyter Notebook - 17.9 KB -

Jupyter notebook for calculating solvation free energies.

cyclohexane.csv

Mar 1, 2024 - Supporting Information: Notebooks, Solute Configurations and Solvation Free Energy Data

Comma Separated Values - 6.9 KB -

Solvation free energies from PC-SAFT DFT, the PC-SAFT equation of state and experimental data from the MNSOL database.

decane.csv

Mar 1, 2024 - Supporting Information: Notebooks, Solute Configurations and Solvation Free Energy Data

Comma Separated Values - 2.7 KB -

Solvation free energies from PC-SAFT DFT, the PC-SAFT equation of state and experimental data from the MNSOL database.

dodecane.tab

Mar 1, 2024 - Supporting Information: Notebooks, Solute Configurations and Solvation Free Energy Data

Tabular Data - 549 B - 1 Variables, 8 Observations -

Solvation free energies from PC-SAFT DFT, the PC-SAFT equation of state and experimental data from the MNSOL database.

esper2023.json

Mar 1, 2024 - Supporting Information: Notebooks, Solute Configurations and Solvation Free Energy Data

JSON - 862.1 KB -

Parameters for the calculation of solvation free energies with the PC-SAFT equation of state.

ethylbenzene.csv

Mar 1, 2024 - Supporting Information: Notebooks, Solute Configurations and Solvation Free Energy Data

Comma Separated Values - 2.1 KB -

Solvation free energies from PC-SAFT DFT, the PC-SAFT equation of state and experimental data from the MNSOL database.

heptane.csv

Mar 1, 2024 - Supporting Information: Notebooks, Solute Configurations and Solvation Free Energy Data

Comma Separated Values - 4.6 KB -

Solvation free energies from PC-SAFT DFT, the PC-SAFT equation of state and experimental data from the MNSOL database.

hexadecane.csv

Mar 1, 2024 - Supporting Information: Notebooks, Solute Configurations and Solvation Free Energy Data

Comma Separated Values - 14.6 KB -

Solvation free energies from PC-SAFT DFT, the PC-SAFT equation of state and experimental data from the MNSOL database.

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