Water adsorption and diffusion in phosphoric acid-based geopolymer using molecular modeling
文献类型：期刊论文
| 作者 | Hu, Haixiang2,3; Huang, Kangqiao1,4; Zhou, Wei1,4; Liu, Xinghong5; Chang, Xiaolin1,4; Wang, Qiao1,4; Yao, Hailin2,3; Li, Yinping2,3 |
| 刊名 | JOURNAL OF SOLID STATE CHEMISTRY
 |
| 出版日期 | 2023-04-01 |
| 卷号 | 320期号:-页码:- |
| 关键词 | Phosphoric acid -based geopolymer (PABG) Water adsorption and diffusion Diffusion exponent Macromolecular model Molecular dynamics (MD) simulation |
| ISSN号 | 0022-4596 |
| 英文摘要 | Phosphoric acid-based geopolymer (PABG) is an environmentally friendly cementitious material. The adsorption and diffusion of water in PABG are investigated at the atomic scale. The adsorption isotherms are fitted by the Dubinin-Astakhov (DA) equation, and the adsorption isotherm is Type-V, qualitatively consistent with porous materials' adsorption characteristics. Adsorption isotherms and isosteric heats indicate that high temperatures weaken the attraction between water molecules and PABG, decreasing the adsorption amount with temperature. Water MSD suggests that the diffusion type is subdiffusion (one type of anomalous diffusion), verified by monitoring water molecules' diffusion trajectories, where the water molecule mainly fluctuates inside the pore and rarely jumps between pores. Effects of temperature and concentration on diffusion are analyzed. The anomalous diffusion exponent alpha, which reflects the diffusion rate, rises with temperature. Higher temperature enhances water molecule movement, and diffusion is accelerated. Higher water loading reduces alpha due to steric hindrance. |
| 学科主题 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000921060600001 |
| 出版者 | ACADEMIC PRESS INC ELSEVIER SCIENCE |
| 源URL | [http://119.78.100.198/handle/2S6PX9GI/35060]  |
| 专题 | 中科院武汉岩土力学所 |
| 作者单位 | 1.Institute of Water Engineering Sciences, Wuhan University, Wuhan, 430072, China 2.State Key Laboratory of Geomechanics and Geotechnical Engineering, Institute of Rock and Soil Mechanics, Chinese Academy of Sciences, Wuhan, 430071, 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 5.School of Civil Engineering, Wuhan University, Wuhan, 430072, China |
| 推荐引用方式 GB/T 7714 | Hu, Haixiang,Huang, Kangqiao,Zhou, Wei,et al. Water adsorption and diffusion in phosphoric acid-based geopolymer using molecular modeling[J]. JOURNAL OF SOLID STATE CHEMISTRY,2023,320(-):-. |
| APA | Hu, Haixiang.,Huang, Kangqiao.,Zhou, Wei.,Liu, Xinghong.,Chang, Xiaolin.,...&Li, Yinping.(2023).Water adsorption and diffusion in phosphoric acid-based geopolymer using molecular modeling.JOURNAL OF SOLID STATE CHEMISTRY,320(-),-. |
| MLA | Hu, Haixiang,et al."Water adsorption and diffusion in phosphoric acid-based geopolymer using molecular modeling".JOURNAL OF SOLID STATE CHEMISTRY 320.-(2023):-. |
入库方式： OAI收割
来源：武汉岩土力学研究所
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