Molecular dynamics simulation and flame-retardant characterization of steel slag powder-modified styrene-butadiene rubber composites
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 d...
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Science Press
2025-07-01
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| Series: | 工程科学学报 |
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| Online Access: | http://cje.ustb.edu.cn/article/doi/10.13374/j.issn2095-9389.2024.08.30.002 |
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| author | Zhifang ZONG Jianwen PENG Xiaojian REN Tianci GAO Wenjing ZHANG Ling ZHAO Yurong XIA Hao ZHANG Yong JIA |
| author_facet | Zhifang ZONG Jianwen PENG Xiaojian REN Tianci GAO Wenjing ZHANG Ling ZHAO Yurong XIA Hao ZHANG Yong JIA |
| author_sort | Zhifang ZONG |
| collection | DOAJ |
| description | 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. |
| format | Article |
| id | doaj-art-94d42f112c09454f8c331f04edc776e8 |
| institution | DOAJ |
| issn | 2095-9389 |
| language | zho |
| publishDate | 2025-07-01 |
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| series | 工程科学学报 |
| spelling | doaj-art-94d42f112c09454f8c331f04edc776e82025-08-20T02:46:29ZzhoScience Press工程科学学报2095-93892025-07-014771485149310.13374/j.issn2095-9389.2024.08.30.002240830-0002Molecular dynamics simulation and flame-retardant characterization of steel slag powder-modified styrene-butadiene rubber compositesZhifang ZONG0Jianwen PENG1Xiaojian REN2Tianci GAO3Wenjing ZHANG4Ling ZHAO5Yurong XIA6Hao ZHANG7Yong JIA8School of Civil Engineering and Architecture, Anhui University of Technology, Maanshan 243032, ChinaSchool of Civil Engineering and Architecture, Anhui University of Technology, Maanshan 243032, ChinaResource Utilization Research Office, Jiangsu Yonggang Group Co., Ltd., Zhangjiagang 215628, ChinaSchool of Civil Engineering and Architecture, Anhui University of Technology, Maanshan 243032, ChinaSchool of Civil Engineering and Architecture, Anhui University of Technology, Maanshan 243032, ChinaSchool of Metallurgical Engineering, Anhui University of Technology, Maanshan 243032, ChinaSchool of Metallurgical Engineering, Anhui University of Technology, Maanshan 243032, ChinaSchool of Metallurgical Engineering, Anhui University of Technology, Maanshan 243032, ChinaEngineering Technology Research Center of Anhui Education Department for Energy Saving and Pollutant Control in Metallurgical Process, Maanshan 243002, ChinaThe 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.http://cje.ustb.edu.cn/article/doi/10.13374/j.issn2095-9389.2024.08.30.002ssp–cb/sbrmolecular dynamicsinterface modeltensile strengthflame retardant mechanism |
| spellingShingle | Zhifang ZONG Jianwen PENG Xiaojian REN Tianci GAO Wenjing ZHANG Ling ZHAO Yurong XIA Hao ZHANG Yong JIA Molecular dynamics simulation and flame-retardant characterization of steel slag powder-modified styrene-butadiene rubber composites 工程科学学报 ssp–cb/sbr molecular dynamics interface model tensile strength flame retardant mechanism |
| title | Molecular dynamics simulation and flame-retardant characterization of steel slag powder-modified styrene-butadiene rubber composites |
| title_full | Molecular dynamics simulation and flame-retardant characterization of steel slag powder-modified styrene-butadiene rubber composites |
| title_fullStr | Molecular dynamics simulation and flame-retardant characterization of steel slag powder-modified styrene-butadiene rubber composites |
| title_full_unstemmed | Molecular dynamics simulation and flame-retardant characterization of steel slag powder-modified styrene-butadiene rubber composites |
| title_short | Molecular dynamics simulation and flame-retardant characterization of steel slag powder-modified styrene-butadiene rubber composites |
| title_sort | molecular dynamics simulation and flame retardant characterization of steel slag powder modified styrene butadiene rubber composites |
| topic | ssp–cb/sbr molecular dynamics interface model tensile strength flame retardant mechanism |
| url | http://cje.ustb.edu.cn/article/doi/10.13374/j.issn2095-9389.2024.08.30.002 |
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