This dataset is designed as an accompaniment for the paper "Modified Morse potentials for classical molecular dynamics simulation of nuclear materials". It seeks to provide all necessary data used in production of figures, and in analysis and conclusions drawn within the paper. Simulations have been run using the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) software produced by Sandia National Laboratory. All simulation input files, simulation results, gnuplot graphing files, and parsing scripts have been included for the sake of making the figures of the paper entirely reproducible with the data included within.

This data includes input files, and output files for LAMMPS, also included are the input and output files for GNUPLOT and POVRAY. Additional notes are included in README files which detail how the figures were produced. Parsing scripts are included for post-processing of data. Lastly, data files are included which have been generated by LAMMPS, as well as their parsed counterparts.

All data is structured by the corresponding figure with which it is used to generate. Within each figure file, if simulation was used for that figure a lammps subdirectory is present which contains all input files and outputs files for the simulation as well as the raw data files which were produced and the tabulated potentials used in the simulation. Additionally, a folder is present which features the script used to generate all potentials used throughout the project.

Data Use
License:
Creative Commons Attribution 4.0 International (CC-BY 4.0)
Recommended Citation:
Russell J, Peterson J. 2024. Data from: Modified Morse potentials for classical molecular dynamics simulation of nuclear materials (Version 1.0) [Dataset]. University of Idaho. https://doi.org/10.7923/5xkz-6b45
Funding
US National Science Foundation: 2051090
US National Science Foundation: CHE220011

This work was supported by National Science Foundation (NSF) under Award #2051090 entitled “REU Site: Advanced Manufacturing for a Sustainable Energy Future”, with John Russell serving as Senior Personnel on the grant and with John Peterson serving as a NSF Research Experiences for Undergraduates (REU) participant on the grant. This work was supported by State of Idaho appropriated funding for the Center for Advanced Energy Studies (CAES). This work used the Bridges-2 supercomputer at Pittsburgh Supercomputing Center under project entitled “Atomistic Simulation and Modeling Startup”, allocation number CHE220011 from the Advanced Cyberinfrastructure Coordination Ecosystem: Services & Support (ACCESS) program, which is supported by National Science Foundation grants #2138259, #2138286, #2138307, #2137603, and #2138296. This work utilized equipment at CAES provided by Idaho National Laboratory (INL) under the Department of Energy (DOE) Idaho Operations Office (an agency of the U.S. Government) Contract DE-AC07-05ID145142.