Data · dataset · 2012
A molecular dynamics implementation of the 3D Mercedes-Benz water model
Listed in Teesside University Research Data Repository
Description
Abstract
The three-dimensional Mercedes-Benz model was recently introduced to account for the structural and thermodynamic properties of water. It treats water molecules as point-like particles with four dangling bonds in tetrahedral coordination, representing H-bonds of water. Its conceptual simplicity renders the model attractive in studies where complex behaviors emerge from H-bond interactions in water, e.g., the hydrophobic effect.
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A molecular dynamics (MD) implementation of the model is non-triv... Title of program: CASHEW (Coarse Approach Simulator for Hydrogen-bonding Effects in Water) Catalogue Id: AEKM_v1_0 Nature of problem Molecular dynamics simulation of a new geometric water model. Versions of this program held in the CPC repository in Mendeley Data AEKM_v1_0; CASHEW (Coarse Approach Simulator for Hydrogen-bonding Effects in Water); 10.1016/j.cpc.2011.09.008 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
Links
Where it is published
- DOI doi.org/10.17632/3wc5z72k4n.1 ↗
DOI / persistent id · from researchdata tees ac uk
Catalogue records · 1
- OAI-PMH record data.mendeley.com/oai?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai%3Adata… ↗
metadata API · from researchdata tees ac uk
Topics
- From keywords
- Condensed matter physics · Earth & Environmental Science · Physics
- Inferred from text
- Simulation 75%
Provenance · 1 source records, 9 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| Teesside University Research Data Repository | oai:data.mendeley.com/3wc5z72k4n.1 | 16 h ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| access_level | source · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | |
| concepts[field].anzsrc:group:5104 | mapping · researchdata tees ac uk | vocabulary-mapper@1.0.0 | keywords['Condensed Matter Physics'] |
| concepts[field].local:field:earth-environmental | mapping · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | |
| concepts[field].local:field:physics | mapping · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | |
| concepts[method].local:method:simulation | enrichment · researchdata tees ac uk | keyword-concept-rules@1.0.0 | title+description (75%) |
| description | source · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | /metadata/dc/description |
| license_text | source · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | |
| publication_date | source · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | |
| title | source · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | /metadata/dc/title |