ArticleJournal of molecular modeling2026
Integrated experimental‑computational characterization and multidimensional validation of an anthracite aggregate model for gas diffusion studies.
Article in Journal of molecular modeling, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Authors and funding
7 authors.
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Abstract
contextThis study systematically investigated the molecular structure of Guizhou Longfeng anthracite to provide theoretical support for its efficient and clean utilization. Its two-dimensional planar and three-dimensional aggregated molecular model was constructed using proximate/ultimate analysis, Fourier transform infrared spectroscopy (FTIR), X-ray photoelectron spectroscopy (XPS), X-ray diffraction (XRD), and solid-state
methodsThe 2D model was built with ChemDraw. The 3D model geometry optimization was performed with the Forcite module (Dreiding force field, QEq charges) in Material Studio. Annealing was performed under the NVT ensemble at temperatures ranging from 300 to 600 K. An aggregated model was constructed using the Amorphous Cell module. Validation was performed by comparing simulated density, porosity (Connolly surface), and GCMC-simulated CO
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