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Part 1: Document Description
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Citation |
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Title: |
Replication Data for: Transferable Anisotropic Mie Potential Force Field for Alkanediols |
Identification Number: |
doi:10.18419/darus-3824 |
Distributor: |
DaRUS |
Date of Distribution: |
2024-05-23 |
Version: |
1 |
Bibliographic Citation: |
Fleck, Maximilian; Darouich, Samir; Hansen, Niels; Gross, Joachim, 2024, "Replication Data for: Transferable Anisotropic Mie Potential Force Field for Alkanediols", https://doi.org/10.18419/DARUS-3824, DaRUS, V1 |
Citation |
|
Title: |
Replication Data for: Transferable Anisotropic Mie Potential Force Field for Alkanediols |
Identification Number: |
doi:10.18419/darus-3824 |
Authoring Entity: |
Fleck, Maximilian (Universität Stuttgart) |
Darouich, Samir (Universität Stuttgart) |
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Hansen, Niels (Universität Stuttgart) |
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Gross, Joachim (Universität Stuttgart) |
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Grant Number: |
EXC 2075 - 390740016 |
Distributor: |
DaRUS |
Access Authority: |
Hansen, Niels |
Depositor: |
Darouich, Samir |
Date of Deposit: |
2023-12-04 |
Holdings Information: |
https://doi.org/10.18419/DARUS-3824 |
Study Scope |
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Keywords: |
Chemistry, Engineering, Physics, Molecular Dynamics Simulation |
Abstract: |
Supplementary material is provided for the Transferable Anisotropic Mie Potential Force Field for Alkanediols, including files for rerunning TURBOMOLE DFT calculations for 1,2-ethanediol and 1,3-propanediol. The dataset includes input files and results for the OCCO and OCCC torsion with various constrained H positions. Moreover, numerical values for transport and vapor-liquid equilibrium data are provided. |
Methodology and Processing |
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Sources Statement |
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Data Access |
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Other Study Description Materials |
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Related Publications |
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Citation |
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Title: |
Fleck, Maximilian; Darouich, Samir; Hansen, Niels; Gross, Joachim (2024): Transferable Anisotropic Mie Potential Force Field for Alkanediols. In: The Journal of Physical Chemistry B, 128, 4792-4801. |
Identification Number: |
10.1021/acs.jpcb.4c00962 |
Bibliographic Citation: |
Fleck, Maximilian; Darouich, Samir; Hansen, Niels; Gross, Joachim (2024): Transferable Anisotropic Mie Potential Force Field for Alkanediols. In: The Journal of Physical Chemistry B, 128, 4792-4801. |
Label: |
ethanediol.zip |
Text: |
DFT results and inputs for OCCO scan. |
Notes: |
application/zip |
Label: |
propanediol.zip |
Text: |
DFT results and inputs for OCCC scan. |
Notes: |
application/zip |
Label: |
simulation_results.xlsx |
Text: |
Transport properties for Ethanediol |
Notes: |
application/vnd.openxmlformats-officedocument.spreadsheetml.sheet |
Label: |
butanediol.json |
Text: |
VLE results for butanediol from the post-processing of the MC simulation. |
Notes: |
application/json |
Label: |
ethanediol.json |
Text: |
VLE results for ethanediol from the post-processing of the MC simulation. |
Notes: |
application/json |
Label: |
pentanediol.json |
Text: |
VLE results for pentanediol from the post-processing of the MC simulation. |
Notes: |
application/json |
Label: |
propanediol.json |
Text: |
VLE results for propanediol from the post-processing of the MC simulation. |
Notes: |
application/json |