Shenmu Bituminous Coal Atomistic Model with 10,001 Atoms

A three-dimensional periodic atomistic CHONS model of Shenmu bituminous coal containing 10,001 atoms in a 45.6 Å cubic cell. The model was constructed via a molecular dynamics-coupled hybrid reverse Monte Carlo workflow under ReaxFF, constrained by experimental synchrotron X-ray scattering data. The structure was validated against quantitative solid-state NMR and XPS measurements.

Use Cases

• Simulating molecular interactions within coal based on the validated atomistic structure.
• Analyzing medium-range organization and void space based on the model's revealed structural features.
• Studying dynamical heterogeneity via mean-squared displacement analysis of the atomistic model.
• Refining atomistic coal models for future research based on the provided structurally grounded basis.

Strengths

• Model contains 10,001 atoms with defined atomic fractions (C 51.27%, H 41.38%, O 6.62%, N 0.53%, S 0.21%).
• Construction workflow used experimental pair distribution function (PDF) as a primary structural constraint.
• Model reproduced the experimental PDF over 0–10 Å and matched an NMR-derived aromatic carbon fraction.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.
• Data may reflect geographic bias inherent to the specific Shenmu coal sample.

Provenance

Source

Long Kang via figshare.

Collection Method

Constructed via a molecular dynamics-coupled hybrid reverse Monte Carlo (MD–HRMC) workflow.

Freshness

Last updated 2026-05-18 04:48:07; freshness should be verified.

Geography

Shenmu bituminous coal sample.