Study on molecular mechanism of polyoxyethylene to prevent coal and rock and gas composite dynamic disasters

Bibliographic Details
Title:	Study on molecular mechanism of polyoxyethylene to prevent coal and rock and gas composite dynamic disasters
Authors:	Xuyang Bai, Junwen Zhang, HaiXiang Guo, Zhixiang Song, Yang Zhang, Xukai Dong, Shaokang Wu
Source:	Scientific Reports, Vol 15, Iss 1, Pp 1-17 (2025)
Publisher Information:	Nature Portfolio, 2025.
Publication Year:	2025
Collection:	LCC:Medicine LCC:Science
Subject Terms:	Polyoxyethylene, Coal-rock-gas composite dynamic disaster, Isolated gas, Energy absorption, Molecular simulation, Medicine, Science
More Details:	Abstract Coal-rock-gas composite dynamic disaster is one of the most serious disasters in deep coal mining. Many studies have shown that energy-absorbing materials can effectively prevent composite disasters, but the current research on this kind of materials is in the exploratory stage, and there are problems such as low economy, poor efficiency, and unclear microscopic mechanism. In this paper, the microcosmic potential of polyoxyethylene (PEO) to prevent and control coal-rock-gas composite dynamic disaster was investigated from the perspective of molecular simulation (MD). Firstly, the adsorption energy of CH4-coal (C-C), PEO-coal (C-P), and CH4-PEO-coal (C-P-C) cell systems, the mean square displacement (MSD), radial distribution function (RDF), the accessible surface area (CSA), and the relative concentration distributions of CH4 in different components along the Z-axis were calculated and analyzed. The results show that PEO has a stronger adsorption capacity on the coal surface than CH4, and the adsorption capacity of the C-P system after PEO adsorption on the coal surface is weaker than that of the raw coal system, which proves that PEO can form a competitive adsorption situation with CH4 on the coal surface, effectively weaken the adsorption capacity of coal to CH4 and isolate CH4. The potential mechanism of PEO to isolate gas and prevent coal and gas outburst is revealed. Then, uniaxial compression simulations of the raw coal and the C-P systemin the Z-axis direction were carried out to clarify the microscopic mechanism of PEO to improve the mechanical properties of coal. The stress-strain curves of the two systems are divided into microscopic compaction stage, microscopic linear elasticity stage, microscopic yielding stage, microscopic strengthening stage, and microscopic full compaction stage. Secondly, the pore development of coal under different pressures (sliding, dislocation, crack increase, deformation, compactness, etc.) is obtained by inversion of CSA analysis results of the two systems. At the same time, in order to clarify the deformation and failure characteristics of coal under different pressures, the distribution of RDF curves of N atoms in the molecular structure of coal in different systems is calculated. The mechanical simulation results show that PEO can effectively improve the compressive properties of coal molecular structure after adsorption on coal surface, and can play a good energy absorption effect when used in mine line. Finally, the feasibility of using PEO as an energy-absorbing auxiliary material in the mine line is discussed, and the micro-mechanism of its action to prevent and control coal-rock-gas composite dynamic disaster is clarified. This study can provide some technical support and theoretical guidance for the development of energy-absorbing materials.
Document Type:	article
File Description:	electronic resource
Language:	English
ISSN:	2045-2322
Relation:	https://doaj.org/toc/2045-2322
DOI:	10.1038/s41598-025-89634-5
Access URL:	https://doaj.org/article/d50f5adecd624e5683f3ef043c5fe433
Accession Number:	edsdoj.50f5adecd624e5683f3ef043c5fe433
Database:	Directory of Open Access Journals
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More Details
ISSN:	20452322
DOI:	10.1038/s41598-025-89634-5
Published in:	Scientific Reports
Language:	English