Sharma, Raj Vardhan and Maity, Sudip (2025) Simulation of 2D–3D macromolecular structural model of high-volatile bituminous coal of Wardha Valley, India. Journal of Earth System Science, 134. ISSN 0253-4126

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Abstract

A 2D–3D model of the macromolecular structure of Wardha Valley Coal (WVC) is simulated using data obtained from proximate, elemental, Raman, FTIR, and 13C-NMR analyses. The WVC is high-volatile bituminous with a molecular formula of C134H131N5O23, as calculated from proximate and elemental analyses. The FTIR results show that the coal contains aliphatic, aromatic and oxygen-containing functional groups, and the value of the I3 parameter is 0.40, which indicates that the alkane side chains have 1–2 carbon atoms attached to the aromatic nucleus. The 13C-NMR results show that the aromaticity (fa), aliphaticity (fal), and the ratio of aromatic bridge carbon to surrounding carbon (XBP) of the sample are 0.61, 0.39, and 0.03, respectively. The aromatic groups are benzene, naphthalene, and pyrrole, while the aliphatic groups are methyl, methylene and oxygen-containing functional groups like carbonyl, carboxyl and hydroxyl groups in the structure. The data obtained from various analyses are used for the construction of the macromolecular model with the help of ChemDraw and Materials Studio software. The experimental 13C-NMR and FTIR spectrum of WVC align well with the simulated spectrum of the proposed 2D–3D model, confirming the accuracy of the macromolecular structure.

Item Type:	Article
Subjects:	Calibration Cell
Divisions:	UNSPECIFIED
Depositing User:	Mr. B. R. Panduranga
Date Deposited:	24 Jan 2026 05:04
Last Modified:	24 Jan 2026 05:04
URI:	https://cimfr.csircentral.net/id/eprint/2925

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