This LiOHdpmd_datareadme.txt was generated on 2024-07-06

GENERAL INFORMATION

1. Title of Dataset: Data from "Simulation of Lithium Hydroxide Decomposition using Deep Potential Molecular Dynamics"

2. Author Information
                Name: Dina Kussainova
                Institution: Princeton University Department of Chemical and Biological Engineering
                Address: Princeton, NJ 08544, USA
                Email: dinak@princeton.edu

		Name: Athanassios Z. Panagiotopoulos
		Institution: Princeton University Department of Chemical and Biological Engineering
		Address: Princeton, NJ 08544, USA
		Emails: azp@princeton.edu

3. Date of data collection: 2022-01 to 2024-06

4. Geographic location of data collection: Princeton, NJ, USA

5. Information about funding sources that supported the collection of the data: Financial support for this work was provided by the Office of Basic Energy Sciences, U.S. Department of Energy, under Award DE-SC0002128.

SHARING/ACCESS INFORMATION

1. Licenses/restrictions placed on the data: CC-BY 4.0

2. Links to publications that cite or use the data: D. Kussainova and A. Z. Panagiotopoulos. Simulation of Lithium Hydroxide Decomposition using Deep Potential Molecular Dynamics. Link to the article will be added upon publication.

3. Links to other publicly accessible locations of the data: N/A

4. Links/relationships to ancillary data sets: N/A

5. Recommended citation for this dataset:  D. Kussainova and A. Z. Panagiotopoulos. Data from "Simulation of Lithium Hydroxide Decomposition using Deep Potential Molecular Dynamics". Princeton DataSpace. Deposited July 2024.

DATA & FILE OVERVIEW

1. File List:

DPmodel.pb -- a file with a deep potential model used to perform simulations

DPmodel_realization*.pb - files with the realizations of a deep potential model (all trained on the same data but with different initialization parameters)

training_data.tar.gz - training data set used to train a DP model

LiOHdecomposition_NPTdata.csv - file summarizing the data obtained from the NPT simulations and calculated results

LiOHdecomposition_VLEdata.csv - file summarizing the data obtained from the VLE NVT simulations and calculated results

AIMD_npt -- input files to perform AIMD simulations in NPT ensemble

DPMD_npt -- input files for NPT simulations with a deep potential model

DPMD_vle -- input files to perform direct coexistence simulations with a deep potential model


2. Relationship between files, if important: N/A 

3. Additional related data collected that was not included in the current data package: N/A

4. Are there multiple versions of the dataset? No

METHODOLOGICAL INFORMATION

1. Description of methods used for collection/generation of data: 
Molecular simulations were performed using the DeePMD-kit v2.1.5 (https://github.com/deepmodeling/deepmd-kit) interfaced with the LAMMPS molecular simulation software (29Sep2021 release) (https://lammps.sandia.gov/). Ab initio molecular dynamics simulations were performed with CP2K software (https://www.cp2k.org/). Detailed methods are described in D. Kussainova and A. Z. Panagiotopoulos. Simulation of Lithium Hydroxide Decomposition using Deep Potential Molecular Dynamics. Link to the article will be added upon publication.

2. Methods for processing the data: 
Data can be analyzed with Python scripts

3. Instrument- or software-specific information needed to interpret the data: 
Python v.2.7.15
NumPy v.1.16.5
SciPy v.1.2.1
Matplotlib v.2.2.5
MDAnalysis v.0.20.1

4. Standards and calibration information, if appropriate: N/A 

5. Environmental/experimental conditions: N/A

6. Describe any quality-assurance procedures performed on the data: N/A

7. People involved with sample collection, processing, analysis and/or submission: N/A 


DATA-SPECIFIC INFORMATION FOR EACH DIRECTORY:
** OVERVIEW **

Each directory contains potential files and input files from simulations performed in this work. 

DPmodel.pb -- a file with a deep potential model for LiOH used to perform simulations

DPmodel_realization*.pb - files with the realizations of a deep potential model (all trained on the same data but with different initialization parameters)

training_data.tar.gz - training data set used to train a DP model

LiOHdecomposition_NPTdata.csv - file summarizing the data obtained from the NPT simulations and calculated results (rc stands for cutoff used in the post-processing code (temperature dependent), Li/OH/etc - number of these specific species at equilibrium, Li(0)/etc - number of these specific species set initially, O/H bal - atomic mass balance.)

LiOHdecomposition_VLEdata.csv - file summarizing the data obtained from the VLE NVT simulations and calculated results (v/l - initially set ratio of vapor to liquid volumes, Li(0)/etc - initial composition (all species are in liquid region), Vv - approximate vapor volume at equilibrium, n_O/n_H/n_Li - number densities of vapor species/atom derived from density profiles, OH(l)/etc - number of species in the liquid region at equilibrium (derived from code), OH(v)/etc - number of species in vapor region at equilibrium)

** AIMD_npt **

This directory contains input file md.inp for AIMD simulations with CP2K software, coor.xyz data file with the initial configuration, and subdirectory pot_basis_files with potential files for aimd simulations.

** DPMD_npt **

Input files to perform DPMD simulations in NPT ensemble for liquid LiOH.

** DPMD_vle **

Input files to perform direct coexistence DPMD simulations in NVT ensemble for Vapor-Liquid Equilibria of LiOH.