Molecular dynamics simulation of phosphoric acid-based geopolymer
文献类型：期刊论文
| 作者 | Huang, Kangqiao4; Zhou, Wei4; Hu, Haixiang1,3; Liu, Xinghong2; Chang, Xiaolin4; Wang, Qiao4; Yao, Hailin1,3; Li, Yinping1,3 |
| 刊名 | JOURNAL OF SOLID STATE CHEMISTRY
 |
| 出版日期 | 2022-08-01 |
| 卷号 | 312期号:-页码:- |
| 关键词 | Phosphoric acid-based geopolymer (PABG) Molecular dynamics (MD) simulation The modified Dreiding force field The new macromolecular model Structural and mechanical properties |
| ISSN号 | 0022-4596 |
| 英文摘要 | Phosphoric acid-based geopolymer (PABG) is a new amorphous cementitious material. PABG molecular dynamics (MD) simulation is carried out for the first time, using the modified Dreiding force field and the new macro molecular model. In this study, structural and mechanical properties of PABG, such as the bulk density, bond length, angle, radial distribution function (RDF), elastic modulus, and bulk modulus, are calculated by MD simulation. The bulk density is 1.85 g/cm(3), close to 1.82 g/cm(3) obtained in the experiment. The bond lengths of Si-O, Al-O, and P-O bonds and the angles of & ang;OSiO, & ang;OAlO, and & ang;OPO agree well with the experimental values. The shape of the RDF curve can reflect short-range order and long-range disorder of the PABG structure. The elastic modulus is 33.42 GPa, close to 31.23 GPa measured by the nanoindentation experiment. The bulk modulus is 20.98 GPa, larger than the values obtained in the alkali-activated geopolymer (AAG) experiments. These results provide a reasonable basis for further PABG MD simulation research. |
| 学科主题 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000813478300008 |
| 出版者 | ACADEMIC PRESS INC ELSEVIER SCIENCE |
| 源URL | [http://119.78.100.198/handle/2S6PX9GI/35214]  |
| 专题 | 中科院武汉岩土力学所 |
| 作者单位 | 1.State Key Laboratory of Geomechanics and Geotechnical Engineering, Institute of Rock and Soil Mechanics, Chinese Academy of Sciences, Wuhan, 430071, China 2.School of Civil Engineering, Wuhan University, Wuhan, 430072, China 3.University of Chinese Academy of Sciences, Beijing, 100049, China 4.State Key Laboratory of Water Resources and Hydropower Engineering Science, Wuhan University, Wuhan, 430072, China |
| 推荐引用方式 GB/T 7714 | Huang, Kangqiao,Zhou, Wei,Hu, Haixiang,et al. Molecular dynamics simulation of phosphoric acid-based geopolymer[J]. JOURNAL OF SOLID STATE CHEMISTRY,2022,312(-):-. |
| APA | Huang, Kangqiao.,Zhou, Wei.,Hu, Haixiang.,Liu, Xinghong.,Chang, Xiaolin.,...&Li, Yinping.(2022).Molecular dynamics simulation of phosphoric acid-based geopolymer.JOURNAL OF SOLID STATE CHEMISTRY,312(-),-. |
| MLA | Huang, Kangqiao,et al."Molecular dynamics simulation of phosphoric acid-based geopolymer".JOURNAL OF SOLID STATE CHEMISTRY 312.-(2022):-. |
入库方式： OAI收割
来源：武汉岩土力学研究所
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