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Construction of Bituminous Coal Structure via a Molecular Dynamics-Coupled Hybrid Reverse Monte Carlo Approach.
Long Kang1, Xiaonan Yu1, Jiayi Dong1
1College of Mining Engineering, Taiyuan University of Technology, Taiyuan, Shanxi 030024, China.
ACS Omega
|June 8, 2026
Summary
Researchers developed a new atomistic model for bituminous coal using molecular dynamics and hybrid reverse Monte Carlo methods. This validated model accurately represents coal
Area of Science:
- Materials Science
- Computational Chemistry
- Chemical Engineering
Background:
- Bituminous coal's structural disorder and chemical heterogeneity pose challenges for atomistic modeling.
- Existing models often lack sufficient experimental constraints and chemical validation.
Purpose of the Study:
- To construct and validate a 3D periodic atomistic model of Shenmu bituminous coal.
- To provide a chemically accurate and structurally grounded representation for further research.
Main Methods:
- Employed a molecular dynamics-coupled hybrid reverse Monte Carlo (MD-HRMC) workflow with ReaxFF.
- Utilized high-energy synchrotron X-ray total scattering for structural constraint (PDF).
- Incorporated ReaxFF energy terms to penalize chemically implausible structures.
Main Results:
- Developed a 10,001-atom CHONS model reproducing experimental pair distribution function (PDF) over 0-10 Å.
- Achieved an aromatic carbon fraction (f_a' = 0.612) consistent with 13C NMR data (0.57).
- Revealed medium-range organization with aromatic domains, confined void space, and dynamical heterogeneity.
Conclusions:
- The MD-HRMC workflow successfully generated an experimentally constrained and chemically validated atomistic model of bituminous coal.
- The model serves as a robust basis for refining coal models and investigating structure-property relationships.
- This approach addresses limitations in atomistic modeling of complex organic materials.
