Tracer-diffusion coefficients of experimental aqueous methanol mixtures (doi:10.18419/darus-3118)

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Document Description

Citation

Title:

Tracer-diffusion coefficients of experimental aqueous methanol mixtures

Identification Number:

doi:10.18419/darus-3118

Distributor:

DaRUS

Date of Distribution:

2022-10-28

Version:

1

Bibliographic Citation:

Gültig, Matthias; Range, Jan Peter; Schmitz, Benjamin; Pleiss, Jürgen, 2022, "Tracer-diffusion coefficients of experimental aqueous methanol mixtures", https://doi.org/10.18419/darus-3118, DaRUS, V1

Study Description

Citation

Title:

Tracer-diffusion coefficients of experimental aqueous methanol mixtures

Identification Number:

doi:10.18419/darus-3118

Authoring Entity:

Gültig, Matthias (Universität Stuttgart)

Range, Jan Peter (Universität Stuttgart)

Schmitz, Benjamin (Universität Stuttgart)

Pleiss, Jürgen (Universität Stuttgart)

Distributor:

DaRUS

Access Authority:

Gültig, Matthias

Access Authority:

Pleiss, Jürgen

Holdings Information:

https://doi.org/10.18419/darus-3118

Study Scope

Keywords:

Chemistry, Engineering, Mathematical Sciences, Physics, FAIR, FAIR Data Principles, Excess Properties, Transferability of Force Fields, Liquid Mixtures

Abstract:

In order to make thermophysical properties of complex liquid mixtures available to a comprehensive analysis, we developed a data management and analysis platform based on the standard data exchange format ThermoML. The practicability of integrating thermophysical data from experiment and simulation was demonstrated for two binary mixtures, methanol-water and glycerol-water, by systematically studying the dependence of densities and diffusion coefficients from water content over the whole composition range and temperatures between 278.15 and 318.15 K. Experimental data was extracted manually from literature. The same parameter space was explored by comprehensive molecular dynamics simulations, whose results were directly transferred to the analysis platform. The benefit of data integration was illustrated by assessing the transferability of the force fields, which had been developed for pure compounds to different compositions and temperatures, and by analyzing the excess mixing properties as a measure of non-ideality of methanol-water and glycerol-water mixtures. The core of the data management and analysis platform is the newly developed Python library pyThermoML, which represents metadata, the parameters and the experimentally determined or simulated properties as Python data classes. <br></br> The feasibility of a seamless data flow from data acquisition to a comprehensive data analysis was demonstrated. <a href="https://github.com/FAIRChemistry/pyThermoML">PyThermoML</a> enables interoperability and reusability of the datasets. The publication of ThermoML documents on the Dataverse installation of the University of Stuttgart (DaRUS) makes thermophysical data findable and accessible, and thus FAIR. <br></br> The usage of pyThermoML is demonstrated in the following <a href="https://github.com/FAIRChemistry/pyThermoML/blob/master/pyThermoML_example_workflow/templateThermoML.ipynb">example workflow</a> and can be utilized to read the given ThermoML file.

Kind of Data:

ThermoML file

Methodology and Processing

Sources Statement

Data Access

Other Study Description Materials

Related Publications

Citation

Title:

Derlacki, Z. J., Easteal, A. J., Edge, A. V. J., Woolf, L. A., & Roksandic, Z. (1985). Diffusion coefficients of methanol and water and the mutual diffusion coefficient in methanol-water solutions at 278 and 298 K. The Journal of Physical Chemistry, 89(24), 5318-5322.

Identification Number:

10.1021/j100270a039

Bibliographic Citation:

Derlacki, Z. J., Easteal, A. J., Edge, A. V. J., Woolf, L. A., & Roksandic, Z. (1985). Diffusion coefficients of methanol and water and the mutual diffusion coefficient in methanol-water solutions at 278 and 298 K. The Journal of Physical Chemistry, 89(24), 5318-5322.

Citation

Title:

Gültig, M., Range, J. P., Schmitz, B., & Pleiss, J. (2022). Integration of Simulated and Experimentally Determined Thermophysical Properties of Aqueous Mixtures by ThermoML. Journal of Chemical & Engineering Data,

Identification Number:

10.1021/acs.jced.2c00391

Bibliographic Citation:

Gültig, M., Range, J. P., Schmitz, B., & Pleiss, J. (2022). Integration of Simulated and Experimentally Determined Thermophysical Properties of Aqueous Mixtures by ThermoML. Journal of Chemical & Engineering Data,

Other Study-Related Materials

Label:

exp_sdiff_meth.xml

Text:

Notes:

text/xml