Modeling Dipolar Nonprotogenic Solvents with PC-SAFT-Type Equations of State: Pure Substance Properties
Fuente:
Zenodo
Enregistré dans:
| Auteurs principaux: | , , |
|---|---|
| Format: | Recurso digital |
| Langue: | anglais |
| Publié: |
Zenodo
2025
|
| Sujets: | |
| Accès en ligne: | |
| Tags: |
Ajouter un tag
Pas de tags, Soyez le premier à ajouter un tag!
|
| _version_ | 1866902207840911360 |
|---|---|
| author | Klajmon, Martin Paušová, Šárka Bouzek, Karel |
| author_facet | Klajmon, Martin Paušová, Šárka Bouzek, Karel |
| contents | <p>Dipolar nonprotogenic solvents (DNS) are important chemical substances used across a wide range of applications, including renewable green solvent media, sustainable energy sources, and as efficient solvents for fabricating and processing semiconductive materials used in organic photovoltaics. Therefore, for efficient solvent screening or process design, a description and prediction of the thermodynamic properties of DNS using thermodynamic models is essential. This dataset contains calculation results of four different modeling strategies within the PC-SAFT equation of state for pure-substance properties of six DNSs: gamma-valerolactone, propylene carbonate, acetonitrile, dihydrolevoglucosenone, 1-methyl-2-pyrrolidone, and sulfolane. The modeling strategies differ in the treatment of the strong dipolar interactions of DNSs. The pure-substance properties include liquid density, vapor pressure, enthalpy of vaporization, and residual isobaric liquid heat capacity. The PC-SAFT performance was analyzed and evaluated based on the calculated data. Additionally, the dataset includes input files for quantum mechanical calculations of optimal molecular geometries and dipole moments of the considered DNSs using Gaussian 16 software.</p> |
| format | Recurso digital |
| id | zenodo_https___doi_org_10_5281_zenodo_14754599 |
| institution | Zenodo |
| language | eng |
| publishDate | 2025 |
| publisher | Zenodo |
| record_format | zenodo |
| spellingShingle | Modeling Dipolar Nonprotogenic Solvents with PC-SAFT-Type Equations of State: Pure Substance Properties Klajmon, Martin Paušová, Šárka Bouzek, Karel VZ4 VSCHT 214 021 PC-SAFT equation of state dipolar nonprotogenic solvents solvent media molecular interactions thermodynamic properties parametrization <p>Dipolar nonprotogenic solvents (DNS) are important chemical substances used across a wide range of applications, including renewable green solvent media, sustainable energy sources, and as efficient solvents for fabricating and processing semiconductive materials used in organic photovoltaics. Therefore, for efficient solvent screening or process design, a description and prediction of the thermodynamic properties of DNS using thermodynamic models is essential. This dataset contains calculation results of four different modeling strategies within the PC-SAFT equation of state for pure-substance properties of six DNSs: gamma-valerolactone, propylene carbonate, acetonitrile, dihydrolevoglucosenone, 1-methyl-2-pyrrolidone, and sulfolane. The modeling strategies differ in the treatment of the strong dipolar interactions of DNSs. The pure-substance properties include liquid density, vapor pressure, enthalpy of vaporization, and residual isobaric liquid heat capacity. The PC-SAFT performance was analyzed and evaluated based on the calculated data. Additionally, the dataset includes input files for quantum mechanical calculations of optimal molecular geometries and dipole moments of the considered DNSs using Gaussian 16 software.</p> |
| title | Modeling Dipolar Nonprotogenic Solvents with PC-SAFT-Type Equations of State: Pure Substance Properties |
| topic | VZ4 VSCHT 214 021 PC-SAFT equation of state dipolar nonprotogenic solvents solvent media molecular interactions thermodynamic properties parametrization |
| url | https://doi.org/10.5281/zenodo.14754599 |