Simulations for Entropy Scaling Behavior of Molecular Models of Molten Salts
Parameters, input scripts, and molecular dynamics simulation results corresponding to the simulations performed for the paper "Entropy Scaling of Viscosity for Molecular Models of Molten Salts" by J.M. Young, I.H. Bell, and A.H. Harvey, J. Chem. Phys. 158, 024502 (2023).
Resources
4 resources available
-
Model parameters
PDF -
Simulation scripts
GZ -
Simulation results
ZIP -
Resource 4
TXT
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Complete Metadata
| @type | dcat:Dataset |
|---|---|
| accessLevel | public |
| bureauCode |
[ "006:55" ] |
| contactPoint |
{ "fn": "Allan H. Harvey", "hasEmail": "mailto:allan.harvey@nist.gov" } |
| description | Parameters, input scripts, and molecular dynamics simulation results corresponding to the simulations performed for the paper "Entropy Scaling of Viscosity for Molecular Models of Molten Salts" by J.M. Young, I.H. Bell, and A.H. Harvey, J. Chem. Phys. 158, 024502 (2023). |
| distribution |
[ { "title": "Model parameters", "format": "PDF document", "mediaType": "application/pdf", "description": "Listing of model parameters used for molecular models of molten salts", "downloadURL": "https://data.nist.gov/od/ds/mds2-2790/ModelParameters.pdf" }, { "title": "Simulation scripts", "format": "tar.gz", "mediaType": "application/gzip", "description": "tar file containing example simulation input scripts", "downloadURL": "https://data.nist.gov/od/ds/mds2-2790/SimulationScripts.tar.gz" }, { "title": "Simulation results", "format": "zip file", "mediaType": "application/x-zip-compressed", "description": "zip file containing csv tables of all entropy scaling data", "downloadURL": "https://data.nist.gov/od/ds/mds2-2790/SimulationResults.zip" }, { "mediaType": "text/plain", "downloadURL": "https://data.nist.gov/od/ds/mds2-2790/README.txt" } ] |
| identifier | ark:/88434/mds2-2790 |
| issued | 2022-10-03 |
| keyword |
[ "entropy", "molecular dynamics", "molten salt", "viscosity" ] |
| landingPage | https://data.nist.gov/od/id/mds2-2790 |
| language |
[ "en" ] |
| license | https://www.nist.gov/open/license |
| modified | 2022-09-21 00:00:00 |
| programCode |
[ "006:045" ] |
| publisher |
{ "name": "National Institute of Standards and Technology", "@type": "org:Organization" } |
| references |
[ "https://doi.org/10.1063/5.0127250" ] |
| theme |
[ "Chemistry:Chemical thermodynamics and chemical properties", "Chemistry:Theoretical chemistry and modeling", "Physics:Thermodynamics" ] |
| title | Simulations for Entropy Scaling Behavior of Molecular Models of Molten Salts |
