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The ComBat Database: A database of quantum-chemical and molecular dynamics properties for Li-S electrolytes.

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ComBat Database

Contents

Overview

The Computational Database for Li-S Batteries (ComBat) is a publicly available dataset of quantum-chemical and molecular dynamics properties for Li-S electrolytes containing solvents spanning 16 different chemical classes.

The data includes DFT-optimized geometries (in PDB format) and several properties, such as binding energies, partial atomic charges, polarizabilities, dipole moments, as well as MD-derived properties, such as radial distribution functions, coordination numbers, diffusion coefficients, and more. More details about each property can be found below.

Contents

data.csv

A CSV file containing the solvent metadata and the following properties:

Column Description
Abbreviation Common abbreviation of the solvent
Type Chemical class of the solvent
InChI Key InChI Key of the solvent
InChI InChI of the solvent
CanonicalSMILES SMILES of the solvent
IUPACName IUPAC name of the solvent
CAS CAS number of the solvent
CID PubChem CID of the solvent
MolecularFormula Molecular formula of the solvent
MolecularWeight Molecular weight of the solvent
Density Density of the solvent (from public databases)
DN Donor number of the solvent (from public databases & literature)
De Dielectric constant of the solvent (from public databases & literature)
Viscosity Viscosity of the solvent (from public databases & literature)
Refraction Refraction index of the solvent (from ChemSpider)
FlashPoint Flash point of the solvent in °C (from public databases & literature)
MeltingPoint Melting point of the solvent in °C (from public databases & literature)
BoilingPoint Boiling point of the solvent in °C (from public databases & literature)
DensityT Temperature in °C at which the density was measured (from public databases)
ViscosityT Temperature in °C at which the viscosity was measured (from public databases & literature)
DeT Temperature in °C at which the dielectric constant was measured (from public databases & literature)
Diffusion Diffusion coefficient of the pure solvent (from public databases)
DiffusionT Temperature in °C at which the diffusion coefficient was measured (from public databases)
BE_Salt Binding energy of the solvent with LiTFSI in kcal/mol (from DFT)
BE_PS Binding energy of the solvent with Li2S8 in kcal/mol (from DFT)
Li - O (DOL) Coordination number of Li+ with O atoms of DOL (from MD simulations of 1 M LiTFSI, 0.25 M Li2S8 in DOL/solvent (1/1, v/v))
Li - X (Solvent) Coordination number of Li+ with X sites of the solvent (from MD simulations of 1 M LiTFSI, 0.25 M Li2S8 in DOL/solvent (1/1, v/v))
Li - O (TFSI) Coordination number of Li+ with O atoms of TFSI (from MD simulations of 1 M LiTFSI, 0.25 M Li2S8 in DOL/solvent (1/1, v/v))
Li - S (PS) Coordination number of Li+ with terminal S atoms of PS (from MD simulations of 1 M LiTFSI, 0.25 M Li2S8 in DOL/solvent (1/1, v/v))
Li - Li Coordination number of Li+ with Li+ (from MD simulations of 1 M LiTFSI, 0.25 M Li2S8 in DOL/solvent (1/1, v/v))
Dissociation Fraction of Li+ dissociated from the PS (from MD simulations of 1 M LiTFSI, 0.25 M Li2S8 in DOL/solvent (1/1, v/v))
Bridging Fraction of Li+ with more than one PS in their solvation shell (from MD simulations of 1 M LiTFSI, 0.25 M Li2S8 in DOL/solvent (1/1, v/v))
P (s = 1.0) Probability of forming a PS cluster of size 1 (from MD simulations of 1 M LiTFSI, 0.25 M Li2S8 in DOL/solvent (1/1, v/v))
P (s = 2.0) Probability of forming a PS cluster of size 2 (from MD simulations of 1 M LiTFSI, 0.25 M Li2S8 in DOL/solvent (1/1, v/v))
P (s = 3.0) Probability of forming a PS cluster of size 3 (from MD simulations of 1 M LiTFSI, 0.25 M Li2S8 in DOL/solvent (1/1, v/v))
P (s = 4.0) Probability of forming a PS cluster of size 4 (from MD simulations of 1 M LiTFSI, 0.25 M Li2S8 in DOL/solvent (1/1, v/v))
Diffusion_DOL Diffusion coefficient of DOL molecules in m2/s (from MD simulations of 1 M LiTFSI, 0.25 M Li2S8 in DOL/solvent (1/1, v/v))
Diffusion_Solvent Diffusion coefficient of solvent molecules in m2/s (from MD simulations of 1 M LiTFSI, 0.25 M Li2S8 in DOL/solvent (1/1, v/v))
Diffusion_TFSI Diffusion coefficient of TFSI ions in m2/s (from MD simulations of 1 M LiTFSI, 0.25 M Li2S8 in DOL/solvent (1/1, v/v))
Diffusion_Li Diffusion coefficient of Li+ ions in m2/s (from MD simulations of 1 M LiTFSI, 0.25 M Li2S8 in DOL/solvent (1/1, v/v))
Diffusion_PS Diffusion coefficient of PS ions in m2/s (from MD simulations of 1 M LiTFSI, 0.25 M Li2S8 in DOL/solvent (1/1, v/v))
Diffusion_Ratio Ratio of the diffusion coefficient of the solvent to that of Li+ ions (from MD simulations of 1 M LiTFSI, 0.25 M Li2S8 in DOL/solvent (1/1, v/v))
Corr_Solvent Diffusion correlation coefficient of the solvent with Li+ ions (from MD simulations of 1 M LiTFSI, 0.25 M Li2S8 in DOL/solvent (1/1, v/v))
Corr_PS Diffusion correlation coefficient of Li+ ions with the PS (from MD simulations of 1 M LiTFSI, 0.25 M Li2S8 in DOL/solvent (1/1, v/v))
DensityElec Density of the electrolyte in g/cm3 (from MD simulations of 1 M LiTFSI, 0.25 M Li2S8 in DOL/solvent (1/1, v/v))
DensityElec_STD Standard deviation of the density of the electrolyte in g/cm3 (from MD simulations of 1 M LiTFSI, 0.25 M Li2S8 in DOL/solvent (1/1, v/v))
Conductivity Conductivity of the electrolyte in S/m (from MD simulations of 1 M LiTFSI in DOL/solvent (1/1, v/v))
Conductivity_STD Standard deviation of the conductivity of the electrolyte in S/m (from MD simulations of 1 M LiTFSI in DOL/solvent (1/1, v/v))
Visc Viscosity of the electrolyte in Pa s (from MD simulations of 1 M LiTFSI in DOL/solvent (1/1, v/v))
Visc_STD Standard deviation of the viscosity of the electrolyte in Pa s (from MD simulations of 1 M LiTFSI in DOL/solvent (1/1, v/v))
Group Group of the solvent (classification based on the electrolyte dynamical properties)

binding_energy

  • single_molecules: raw json files for the DFT calculations of the single solvent molecules
  • solvent_polysulfide: raw json files for the DFT calculations of the solvent-polysulfide complexes
  • solvent_salt: raw json files for the DFT calculations of the solvent-tfsi complexes

Binding energy calculations involved optimization and frequency calculations of each set at the B3LYP/6-31+G* level of theory in the gas phase.

coordination_numbers

raw csv files for the coordination numbers of the electrolyte components with Li+ cation in each system

data_files

LAMMPS data files used to run MD simulations of electrolyte systems composed of 1 M LiTSI, 0.25 M Li2S8 in DOL/solvent (1/1, v/v)

diffusion

raw csv files for the diffusion coefficients, standard deviation, and R2 values of the electrolyte components in each system composed of 1 M LiTSI, 0.25 M Li2S8 in DOL/solvent (1/1, v/v)

electronic

raw json files for the DFT calculations of the partial charges on the single solvent molecules. ESP charges were calculated at the B3LYP/6-31+G* level of theory in the gas phase.

force_field

json files containing the solvent force field parameters (OPLS/AA) used to run the MD simulations.

md_templates

LAMMPS template files used to run the following MD steps: minimization, NPT equilibration, melting and quenching, and NVT production

pdb

PDB files of the optimized structure of the individual electrolyte components

polysulfide_clustering

csv files containing the unique PS clusters, i.e. coordination environment of terminal sulfur atoms of the polysulfide anion, formed in each electrolyte system, along with their mode of coordination and probability of formation in the solution. The data in these files is used in computing the probability of formation of a PS of a given size.

radial_distribution_functions

raw csv files for the radial distribution function of the electrolyte components with Li+ cation in each system

scripts

  • run_md.py: script for running the automated MD simulations of the electrolyte systems composed of 1 M LiTSI, 0.25 M Li2S8 in DOL/solvent (1/1, v/v) using MISPR
  • calc_be.py: script for running the automated binding energy calculations between the solvents and each of LiTFSI and Li2S8 using MISPR
  • calc_elec.py: script for running the automated ESP calculations for each solvent molecule using MISPR

solvation_structures

top structures (in the form of XYZ files) corresponding to the first solvation shell of Li+ in each electrolyte system, along with a csv file containing the type of coordination in each structure and its probability of formation

Updates

For a description of the updates corresponding to each version, see updates.md.

Citation

MISPR software, which was used to produce the ComBat database, was introduced here. Please include its citation where relevant.

Licensing

The ComBat Database is made publicly available under a CC BY 4.0 license. You are free to copy, share, and adapt the material for any purpose, provided that you give appropriate credit and indicate any changes made.

Contact

If you have any questions, you can reach the corresponding author at the e-mail here.

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The ComBat Database: A database of quantum-chemical and molecular dynamics properties for Li-S electrolytes.

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