工程科学学报2025，Vol.47Issue(7)：1485-1493,9.DOI:10.13374/j.issn2095-9389.2024.08.30.002
钢渣微粉改性丁苯橡胶复合材料的分子动力学模拟及阻燃特性分析
Molecular dynamics simulation and flame-retardant characterization of steel slag powder-modified styrene-butadiene rubber composites
摘要
Abstract
The partial substitution of carbon black with steel slag powder(SSP)in the preparation of steel slag powder-carbon black/styrene-butadiene rubber composites(SSP-CB/SBR)is an effective approach to enhancing the high-value utilization of SSP.The compatibility of SSP-CB/SBR is fundamental to the development of multi-component composites.In this study,molecular dynamics simulations were used to construct a steel slag-SBR interfacial model and assess the interfacial compatibility of the two components.Further experimental analyses were conducted to analyze the effects of SSP fineness on the mechanical and flame-retardant properties of SSP-CB/SBR,addressing the limitations of molecular simulation.The results showed that the dicalcium silicate(C2S)and tricalcium silicate(C3S)fractions in steel slag effectively interacted with the SBR interface,exhibiting minimal temperature-energy fluctuations and reaching equilibrium.Radial distribution function and interaction energy calculations showed a pronounced molecular aggregation effect between C2S,C3S,and SBR,leading to a reduced spacing of 18 Å and enhanced binding strength.When the SSP particle size was controlled at 600 mesh,the tensile strength of SSPCB/SBR increased significantly to 16.91 MPa,representing a 17.19％improvement over the sample without SSP.The incorporation of SSP into the SBR system effectively improved the flame-retardant properties of SSPCB/SBR,as reflected in increased oxygen indices.This enhancement was attributed to the uniform distribution of SSP within the SBR matrix,which formed a thermal barrier during combustion.Further characterization using scanning electron microscopy and thermogravimetric analysis showed that SSP-CB/SBR prepared with 600-mesh had a uniform texture and a dense carbon layer after combustion.The presence of SSP effectively retarded the thermal decomposition of SSP-CB/SBR,resulting in improved combustion stability.These observations elucidate the flame-retardant mechanism of the composite materials,where SSP contributes to the formation of a stable carbon layer that inhibits heat transfer during combustion.In conclusion,this study demonstrates that SSP can serve as a viable partial replacement material for carbon black in SSP-CB/SBR,producing composites with enhanced mechanical and flame-retardant properties.The combination of molecular dynamics simulations and experimental analyses provides a comprehensive understanding of interfacial interactions and material properties,laying the foundation for the development of high-performance composites.This study not only demonstrates the potential of steel slag as a sustainable and cost-effective filler material but also advances the field of high-performance composites by introducing novel design and optimization concepts.关键词
钢渣微粉-炭黑/丁苯橡胶复合材料/分子动力学/界面模型/抗拉强度/阻燃机理Key words
SSP-CB/SBR/molecular dynamics/interface model/tensile strength/flame retardant mechanism分类
通用工业技术引用本文复制引用
宗志芳,彭健文,任晓健,高天赐,张文静,赵令,夏玉蓉,张浩,贾勇..钢渣微粉改性丁苯橡胶复合材料的分子动力学模拟及阻燃特性分析[J].工程科学学报,2025,47(7):1485-1493,9.基金项目
国家自然科学基金区域联合重点资助项目(U23A20605) （U23A20605）
中国宝武低碳冶金创新基金资助项目(BWLCF-202202) （BWLCF-202202）
冶金过程节能与污染物控制安徽省教育厅工程技术研究中心开放基金课题资助项目(GKF22-4) （GKF22-4）
安徽省国家级大学生创新创业训练计划资助项目(202310360047) （202310360047）
