Study on the Structure‐Property Relationships of SiO ₂ ─Al ₂ O ₃ ─CaO Coal Gangue Fiber Glass

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Coal gangue is a solid waste generated by coal production. Large‐scale accumulation of coal gangue can lead to a series of environmental pollution issues. At present, the utilization of coal gangue is mainly limited to low‐value applications, with relatively little progress in high‐value development. Coal gangue contains abundant inorganic nonmetallic elements, making it a promising raw material for producing inorganic continuous fibers. In this paper, after calculating the elastic modulus and density of SiO 2 ─Al 2 O 3 ─CaO coal gangue fiberglass by the Gan Fuxi method, the mechanism of the influence of components on the elastic modulus was studied, including the aspects of bond length, coordination number, bridging oxygen distribution and polymerization degree, using the molecular dynamics simulation method. The results show that the elastic modulus of the SiO 2 ─Al 2 O 3 ─CaO system increases with the increase of CaO and decreases with the increase of the Si/Al ratio. However, the increase of CaO or Si/Al decreases the degree of polymerization and connection, but the binding force between Si and O and Al and O increases. Moreover, the ratio of Al n and Si─O─Al structures increase with rising CaO content. This change increases the packing density of the material, which becomes the main reason for the increase in elastic modulus.