Replication Data for: Transferable Anisotropic Mie Potential Force Field for Alkanediols (doi:10.18419/darus-3824)

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Part 2: Study Description
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Document Description

Citation

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

Study Description

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)

Hansen, Niels (Universität Stuttgart)

Gross, Joachim (Universität Stuttgart)

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

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

Sources Statement

Data Access

Other Study Description Materials

Related Publications

Citation

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.

Other Study-Related Materials

Label:

ethanediol.zip

Text:

DFT results and inputs for OCCO scan.

Notes:

application/zip

Other Study-Related Materials

Label:

propanediol.zip

Text:

DFT results and inputs for OCCC scan.

Notes:

application/zip

Other Study-Related Materials

Label:

simulation_results.xlsx

Text:

Transport properties for Ethanediol

Notes:

application/vnd.openxmlformats-officedocument.spreadsheetml.sheet

Other Study-Related Materials

Label:

butanediol.json

Text:

VLE results for butanediol from the post-processing of the MC simulation.

Notes:

application/json

Other Study-Related Materials

Label:

ethanediol.json

Text:

VLE results for ethanediol from the post-processing of the MC simulation.

Notes:

application/json

Other Study-Related Materials

Label:

pentanediol.json

Text:

VLE results for pentanediol from the post-processing of the MC simulation.

Notes:

application/json

Other Study-Related Materials

Label:

propanediol.json

Text:

VLE results for propanediol from the post-processing of the MC simulation.

Notes:

application/json