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.