Data · dataset · 2018
CHEMICAL POTENTIALS OF HARD-CORE MOLECULES BY A STEPWISE INSERTION METHOD
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ABSTRACT A molecular simulation algorithm was implemented to calculate chemical potentials of hard-core molecular systems at high densities.
Description
The method is based on the Widom particle insertion method and the step-function character of free energy variations. The algorithm was evaluated for hard-sphere mixtures at infinite dilution approximation by varying the solute/solvent diameter ratio, for systems with reduced densities from 0.1 to 0.8.
The proposed methodology was verified by comparing simulations of trimers diluted in spheres and of single-component dimer systems with results from the literature. Then, the method was applied to mixtures of hard-spheres and dimers at several conditions regarding composition, reduced density, and bond-length/diameter ratio. The results were used to validate equations of state from the literature.
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The proposed approach was able to obtain accurate chemical potentials for different hard-core molecular mixtures. Lower uncertainties were obtained when comparing with traditional methods, especially at high densities.
Links
Where it is published
- Repository landing page scielo.figshare.com/articles/CHEMICAL_POTENTIALS_OF_HARD-CORE_MOLECULES_BY_A_STEPW… ↗
landing page · from DataCite
- DOI doi.org/10.6084/m9.figshare.7185773 ↗
DOI / persistent id · from DataCite
Documentation and papers
- Creative Commons Attribution 4.0 International creativecommons.org/licenses/by/4.0/legalcode ↗
license · from DataCite
- doi.org /10.1590/0104-6632.20180352s20160276 ↗
IsSupplementTo 10.1590/0104-6632.20180352s20160276
publication · from DataCite
Catalogue records · 2
- DataCite API api.datacite.org/dois/10.6084/m9.figshare.7185773 ↗
metadata API · from DataCite
- DataCite Commons commons.datacite.org/doi.org/10.6084/m9.figshare.7185773 ↗
catalogue entry · from DataCite
Topics
- Stated by source
- Chemical engineering
- Inferred from text
- Simulation 75%
Related
Provenance · 1 source records, 10 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| DataCite | 10.6084/m9.figshare.7185773 | 12 d ago | JSON v1 |
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| access_level | source · DataCite | connector:datacite@1.0.0 | /data/attributes/rightsList |
| byte_size | source · DataCite | connector:datacite@1.0.0 | |
| concepts[field].fos:chemical-engineering | source · DataCite | connector:datacite@1.0.0 | |
| concepts[method].local:method:simulation | enrichment · DataCite | keyword-concept-rules@1.0.0 | title+description (75%) |
| created_date | source · DataCite | connector:datacite@1.0.0 | |
| description | source · DataCite | connector:datacite@1.0.0 | /data/attributes/descriptions |
| license | source · DataCite | connector:datacite@1.0.0 | /data/attributes/rightsList |
| publication_date | source · DataCite | connector:datacite@1.0.0 | /data/attributes/dates |
| title | source · DataCite | connector:datacite@1.0.0 | /data/attributes/titles/0/title |
| updated_date | source · DataCite | connector:datacite@1.0.0 |