Sharma, Raj Vardhan and Maity, Sudip (2026) Radial distribution function assisted small angle X-ray scattering analyses towards decoding nano-macromolecular structure of coking coal. Journal of Molecular Structure, 1358.

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Abstract

The nanostructure and macromolecular structure of Indian coking coal are investigated using complementary experimental techniques and molecular simulations. Radial Distribution Function (RDF) and Small-Angle X-ray Scattering (SAXS) analyses reveal strong short-range covalent bonding and local aromatic packing in the absence of long-range crystalline order. SAXS results indicated mesopores with a radius of gyration of ∼29 Å and an average pore diameter of ∼74.82 Å. The surface fractal dimension (Ds = 3.56, R² = 0.9912) suggests a moderately rough nanostructure. FTIR spectroscopy confirms the presence of aliphatic, aromatic, and oxygen-containing functional groups, while solid-state 13C NMR shows that benzene, naphthalene, and pyrrole constitute the dominant aromatic structures, with methyl and methylene as major aliphatic units. The estimated empirical formula, C211H134N5O10, is used to simulate 2D–3D macromolecular models, which are optimised and validated through ChemDraw and Materials Studio software. The close agreement of experimental spectra with simulated RDF, FTIR, and 13C NMR spectra confirms the accuracy of the proposed model. These macromolecular and nanostructure insights provide a basis for understanding gas adsorption, methane extraction, and reactivity of coking coal for metallurgical applications.

Item Type:	Article
Subjects:	Chemicals and Liquid Fuels
Divisions:	UNSPECIFIED
Depositing User:	Mr. B. R. Panduranga
Date Deposited:	12 May 2026 06:50
Last Modified:	12 May 2026 06:50
URI:	https://cimfr.csircentral.net/id/eprint/3018

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