Title: 
	Data from: Modified Morse potentials for classical molecular dynamics simulation of nuclear materials
		DOI: 10.7923/5xkz-6b45
		RCDS: 46d79637-0669-4a6a-9f8c-66307ae06809

Data, code and/or products within this dataset support the following manuscript:
	Manuscript Title: Modified Morse potentials for classical molecular dynamics simulation of nuclear materials
	Journal: Nuclear Science and Technology Open Research
	DOI: #Pending Review

Description/Abstract:
	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.

	**Data Use**
	*License*:
	Creative Commons Attribution 4.0 International ([CC-BY 4.0](https://creativecommons.org/licenses/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 Advanced Cyberinfrastructure Coordination Ecosystem: Services & Support, 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.
		
Resource URL: 
	https://data.nkn.uidaho.edu/dataset/data-modified-morse-potentials-classical-molecular-dynamics-simulation-nuclear-materials

Creator(s):	
	1. John Russell: 
		Unique identifier: https://orcid.org/0000-0002-9132-4099
		Affiliation(s): University of Idaho, Center for Advanced Energy Studies
	2. John Peterson: 
		Unique identifier: https://orcid.org/0009-0008-3820-2739
		Affiliation(s): University of Utah, Center for Advanced Energy Studies

Publisher: 
	University of Idaho

Publication Year: 
	2024
	
Language(s):
	American English

Subject(s):
	Physical Sciences
	
Keywords/Tags:
	Atomistic Simulation and Modeling, Molecular Dynamics, Interatomic Potentials, Morse Potentials, Melting, Melt Wires, In-Pile Instrumentation

Resource Type General: Dataset
		
Dates: NULL

Date available for the public:
	Release upon publication

Sizes: 
	494.3 MB (Compressed .tgz)
	1.6 GB (Uncompressed)
 
Format(s):
	LAMMPS input files: .in
	LAMMPS output files: .out
	LAMMPS trajectories: .lammpstrj
	LAMMPS tabulated potentials: .tab
	LAMMPS formatted data files: .dat
	Parsed data from LAMMPS: .lat
	POVRAY input files: .pov
	GNUPLOT input files: .plot
	GNUPLOT output files: .eps
	GNUPLOT fit output: .log
	Image formats: .jpg, .png
	Parsing scripts: .py
	Text files: README
 
Version:
	1.0

Funding References: 
	Funder Name: National Science Foundation (NSF)
		Award Number: 2051090
		Award Title: REU Site: Advanced Manufacturing for a Sustainable Energy Future
		Award URL: https://www.nsf.gov/awardsearch/showAward?AWD_ID=2051090
 
	Funder Name: NSF Advanced Cyberinfrastructure Coordination Ecosystem: Services & Support (ACCESS)
		Award Number: CHE220011
		Award Title: Atomistic Simulation and Modeling Startup
		Award URL: https://allocations.access-ci.org/current-projects

Temporal Coverage: 
	Start Date: 2024-06-09
	End Date: 2024-08-06
 
Granularity of the Data:
	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.
 
Contact Info: 
	Contact Name: John Russell
	Contact Email: jtrussell@uidaho.edu
 
Related Content:
	Peer-Reviewed Manuscript: Nuclear Science and Technology Open Research | #DOI link pending review

Data/Code Files:
	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.