Molecular Dynamics Simulation Data for Glycerol-Water Mixtures

Molecular dynamics simulation data for glycerol-water mixtures, including calculations of linear and two-dimensional infrared spectra and time correlation functions. The dataset is 3.1 MB in size, authored by Akshay Kaushik, and was last updated on March 22, 2026. It is licensed under CC-BY-4.0 and hosted on figshare.

Use Cases

• Analyzing hydrogen bond dynamics based on time correlation functions mentioned in the description
• Modeling vibrational spectral diffusion based on two-dimensional infrared spectroscopy calculations
• Studying the effect of glycerol concentration on water properties based on molecular dynamics simulations

Strengths

• Data is openly licensed under CC-BY-4.0.
• Dataset is relatively small at 3.1 MB, facilitating quick download and inspection.
• Last update date is March 22, 2026, indicating recent maintenance.

Limitations

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

Provenance

Source

figshare

Collection Method

Generated via molecular dynamics simulations.

Time Range

Theoretical simulation data; no specific temporal coverage.

Freshness

Last updated 2026-03-22 23:09:31.

Geography

Not applicable; computational data.