Comprehensive study on coal gangue-based geopolymer activated by phosphoric acid: From macroscale properties to molecular simulation
文献类型：期刊论文
| 作者 | Zhang, Wei1,3,4; Lang, Lei3,4; Dong, Chen-Xi2; Qi, Zhen1,3,4; Zhang, Zhao-Rong1,3,4; Li, Jiang-Shan3,4 |
| 刊名 | CONSTRUCTION AND BUILDING MATERIALS
 |
| 出版日期 | 2024-08-09 |
| 卷号 | 438页码:24 |
| 关键词 | Calcination coal gangue Density function theory and molecular dynamics Phosphoric acid based-geopolymer W/S ratio Durability |
| ISSN号 | 0950-0618 |
| DOI | 10.1016/j.conbuildmat.2024.137271 |
| 英文摘要 | Coal gangue (CG) represents a solid byproduct arising from coal mining activities, resulting in notable concerns related to land occupation and environmental pollution. In this study, a novel phosphoric acid-activated CG geopolymer (PCBG) was developed. At the macroscale, the effects of phosphoric acid concentration and water to solid ratio (W/S) on the strength development, optimal mix of PCBG, setting time, fluidity, and durability were systemically explored. At the microscale, microstructure and polymerization mechanism were unraveled by a serious of tests. Furthermore, the nine nanoscale hydration product models of PCBG were firstly developed by molecular simulation and test results. In addition, the Gibbs free energy, optimize structure, charge, electrostatic distribution, bond length, and elastic modulus of nine models were investigated to further understand and predict PCBG properties. The results show that the optimal calcination temperature, holding time, concentration and W/S ratio were 750 degrees C, 3 h, 7 mol/L and 0.25, and the peak compressive strength of 36.2 MPa was reached after curing for 28 days, and the concentration should be less than 11 mol/L to ensure the stability and integrity of the samples in water and sulfuric acid. The amorphous hydration products were composed of -Si-O-Al-O-P, -AlO-P-, -Si-O-P- chains, meanwhile, six-coordination of Al and Q4 (3AlVI-O-P) were the main mode in hydration products. The charge and bond length of models were positively correlated with Al coordination number. The hydration product mode of Q4(3AlVI-O-P) could be used to predict the performance and structural changes of PCBG, whose elastic modulus was closely matched the experimental results (29.9 VS 30.2 GPa). This study presents a novel approach for the large-scale utilization of CG resources and offers a theoretical basis for phosphoric acid activation-based geopolymers. |
| 资助项目 | National Natural Science Foundation of China[21ZD0007-02] ; National Natural Science Foundation of China[22YFHH0075] ; China Postdoctoral Science Foundation, China[42177163] ; [2022M723347] |
| WOS研究方向 | Construction & Building Technology ; Engineering ; Materials Science |
| 语种 | 英语 |
| WOS记录号 | WOS:001265145800001 |
| 出版者 | ELSEVIER SCI LTD |
| 源URL | [http://119.78.100.198/handle/2S6PX9GI/41922]  |
| 专题 | 中科院武汉岩土力学所 |
| 通讯作者 | Li, Jiang-Shan |
| 作者单位 | 1.Univ Chinese Acad Sci, Beijing 100049, Peoples R China 2.Xian Univ Sci & Technol, Coll Geol & Environm, Xian 710054, Peoples R China 3.Chinese Acad Sci, Inst Rock & Soil Mech, State Key Lab Geomech & Geotech Engn, Wuhan 430071, Peoples R China 4.IRSM CAS HK PolyU Joint Lab Solid Waste Sci, Wuhan 430071, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhang, Wei,Lang, Lei,Dong, Chen-Xi,et al. Comprehensive study on coal gangue-based geopolymer activated by phosphoric acid: From macroscale properties to molecular simulation[J]. CONSTRUCTION AND BUILDING MATERIALS,2024,438:24. |
| APA | Zhang, Wei,Lang, Lei,Dong, Chen-Xi,Qi, Zhen,Zhang, Zhao-Rong,&Li, Jiang-Shan.(2024).Comprehensive study on coal gangue-based geopolymer activated by phosphoric acid: From macroscale properties to molecular simulation.CONSTRUCTION AND BUILDING MATERIALS,438,24. |
| MLA | Zhang, Wei,et al."Comprehensive study on coal gangue-based geopolymer activated by phosphoric acid: From macroscale properties to molecular simulation".CONSTRUCTION AND BUILDING MATERIALS 438(2024):24. |
入库方式： OAI收割
来源：武汉岩土力学研究所
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