Molecular Simulation Data for Cryogenic Lithium-Chlorine Battery Research

203.5 MB of source data for Density Functional Theory (DFT) calculations and Molecular Dynamics (MD) simulations, authored by Linjie Zhi and shared under a CC-BY-4.0 license. The data, last updated in April 2026, supports research into ternary solvation sheath reconfiguration for sustainable cryogenic Li-Cl2 batteries. The files are packaged in multi-part archive formats (ZIP, RAR, Z01-Z05).

Use Cases

• Validate DFT calculation results based on provided source data
• Run comparative MD simulations based on the supplied structures
• Study solvation sheath dynamics in cryogenic electrolytes based on the simulation data
• Benchmark computational models for Li-Cl2 battery systems based on the provided datasets

Strengths

• Data size of 203.5 MB suggests substantial computational output
• Explicitly includes both DFT and MD simulation source data
• Released under a permissive CC-BY-4.0 license for reuse

Limitations

• Column-level documentation is absent; field semantics must be inferred after download
• Row count is unknown, which may limit suitability assessment
• Description metadata is limited; actual data quality requires manual inspection after download

Provenance

Source

figshare

Collection Method

Computational generation via Density Functional Theory and Molecular Dynamics simulations.

Time Range

Publication date suggests data is current as of 2026.

Freshness

Last updated 2026-04-14 07:03:29

Geography

Likely not geographically bound, as it is computational data.