Table · dataset · 2024
Data for Phase properties of the finite range Wang-Frenkel potential
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In the current work we revisit the potential proposed by Wang et al. as a well defined finite-range alternative to the widely used Lennard-Jones interaction model.
Description
The advantage of the proposed Wang-Frenkel potential is that it not only goes smoothly to zero at the cutoff distance, hence eliminating inconsistencies caused by different treatments of the truncation, but with changing the range of the potential, it is capable of describing soft matter-like behaviour as well as traditional "Lennard-Jones-like" properties.
We use the nested sampling method to perform an unbiased sampling of the potential energy surface, and map the pressure-temperature phase diagram of a range of truncation distances. We discuss the relatively small change in the melting line and the appearance of the liquid-vapour co-existence line and critical point at longer interaction ranges. We also present the ground state diagram, demonstrating that different polytypic phases appear to be global minima for the model at different pressures and cutoff values, similar to what had been shown in case of the Lennard-Jones model.
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Finally, we compare the lowest energy structure of some of the $N<60$ clusters to that of the known minima of Lennard-Jones and Morse potential, using different cutoff values, revealing a behaviour closely resembling that of the Morse clusters.
Links
Where it is published
- DOI doi.org/10.82444/warw.33884317.v1 ↗
DOI / persistent id · from figshare com
Catalogue records · 1
- OAI-PMH record api.figshare.com/v2/oai?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai%3Af… ↗
metadata API · from figshare com
Topics
- From keywords
- Astronomy & Astrophysics · Chemistry · Computer Science & AI · Earth & Environmental Science · Economics & Finance · Engineering · Humanities · Life Sciences · Medicine & Health · Ocean & Atmospheric Science · Social Science
- Inferred from text
- Statistical mechanics in chemistry 80%
Provenance · 1 source records, 17 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| figshare | oai:figshare.com:article/33884317 | 12 d ago | JSON v1 |
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| concepts[field].local:field:chemistry | mapping · figshare com | connector:figshare_com@1.0.0 | |
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| description | source · figshare com | connector:figshare_com@1.0.0 | /metadata/dc/description |
| license | source · figshare com | connector:figshare_com@1.0.0 | /metadata/dc/rights |
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| title | source · figshare com | connector:figshare_com@1.0.0 | /metadata/dc/title |