Standard Reference Data

NIST Standard Reference Simulation Website - SRD 173

Contact: Daniel Siderius..
Identifier: doi:10.18434/mds2-232
Version: 1.0...
The Standard Reference Simulation Website is an ongoing project whose aim is to provide well-documented simulation results for a variety of systems and from various simulation techniques. The data include raw canonical potential energy, macrostate probability distributions, metadata explaining the simulation parameters and constraints, and thermophysical properties generated by processing the raw simulation output, including pressure, phase coexistence properties, self-diffusivity, and excess entropy. Thermodynamic properties and reference energy calculations are given on the website in tabular form. Data are generated from well-proven molecular simulation software with repeated simulation runs to prove repeatability and provide error estimates so that the data can serve as Standard Reference Data (http://www.nist.gov/srd/upload/SRDAct-2.pdf).
Research Areas
NIST R&D: Chemistry: Chemical thermodynamics and chemical propertiesChemistry: Chemical engineering and processingChemistry: Theoretical chemistry and modelingChemistry: Thermochemical propertiesStandards: Reference dataShow more...
Keywords: Molecular simulationstatistical mechanicsthermophysical propertiesmonte carlomolecular dynamicsShow more...
These data are public.
Data and related material can be found at the following locations:
  NIST Standard Reference Simulation Website
The Standard Reference Simulation Website is an ongoing project whose aim is to provide well-documented simulation results for a variety of systems and from various simulation techniques. The results contained here are usually generated in-house at NIST but, when certain criteria are satisfied, may also include results from provided from outside collaborators.
Version: 1.0...
Cite this dataset
Daniel Siderius (2017), NIST Standard Reference Simulation Website - SRD 173, National Institute of Standards and Technology, https://doi.org/10.18434/mds2-232 (Accessed 2024-11-20)
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