Microenvironment-Driven Charge Tuning at Microdroplet Interfaces Dictates Criegee Intermed

Ye-Guang Fang's dataset on figshare contains results from quantum chemical calculations, enhanced sampling methods, and ab initio molecular dynamics simulations investigating Criegee intermediate reactivity at water microdroplet interfaces. The dataset, last updated in June 2026, is 11.0 MB in size and packaged as a ZIP file. It reveals rate ratio enhancements of up to 6 orders of magnitude for small Criegee intermediates at the interface.

Use Cases

• Modeling reaction rate enhancements based on interfacial electric fields and microenvironment effects described in the study.
• Training machine learning models to predict molecular size selectivity in interfacial catalysis, as observed for small vs. large Criegee intermediates.
• Validating theoretical models of charge distribution and dynamic fluctuations at electrophilic carbon centers in microdroplets.
• Benchmarking quantum chemical calculations and molecular dynamics simulations of atmospheric particle-phase chemistry.

Strengths

• Dataset is based on integrated quantum chemical calculations, advanced enhanced sampling methods, and ab initio molecular dynamics simulations.
• Findings quantify reaction rate ratio differences of up to 6 orders of magnitude among Criegee intermediates.
• The dataset is openly available under a CC-BY-NC-4.0 license.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.
• The 11.0 MB size suggests a relatively small dataset.

Provenance

Source

Ye-Guang Fang via figshare

Collection Method

Generated through quantum chemical calculations, enhanced sampling methods, ab initio molecular dynamics simulations, and reaction kinetic theory.

Freshness

Last updated 2026-06-04 05:06:35; freshness should be verified.