Machine-Learning-Guided Identification of Coordination Polymer Ligands for Crystallizing Separation of Cs/Sr
文献类型：期刊论文
| 作者 | Zhang, Zhiyuan; Cheng, Min; Xiao, Xinyi; Bi, Kexin; Song, Ting; Hu, Kong-qiu ; Dai, Yiyang; Zhou, Li; Liu, Chong; Ji, Xu
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| 刊名 | ACS APPLIED MATERIALS & INTERFACES
 |
| 出版日期 | 2022 |
| 卷号 | 14期号:29页码:33076-33084 |
| ISSN号 | 1944-8244 |
| 关键词 | spent nuclear fuel reprocessing Cs Sr separation coordination polymer data mining machine learning |
| DOI | 10.1021/acsami.2c05272 |
| 文献子类 | Article; Early Access |
| 英文摘要 | Separation of Cs/Sr is one of many coordination-chemistry-centered processes in the grand scheme of spent nuclear fuel reprocessing, a critical link for a sustainable nuclear energy industry. To deploy a crystallizing Cs/Sr separation technology, we planned to systematically screen and identify candidate ligands that can efficiently and selectively bind to Sr2+ and form coordination polymers. Therefore, we mined the Cambridge Structural Database for characteristic structural information and developed a machine-learning-guided methodology for ligand evaluation. The optimized machine-learning model, correlating the molecular structures of the ligands with the predicted coordinative properties, generated a ranking list of potential compounds for Cs/Sr selective crystallization. The Sr2+ sequestration capability and selectivity over Cs+ of the promising ligands identified (squaric acid and chloranilic acid) were subsequently confirmed experimentally, with commendable performances, corroborating the artificial-intelligence-guided strategy. |
| 电子版国际标准刊号 | 1944-8252 |
| 语种 | 英语 |
| WOS记录号 | WOS:000830768400001 |
| 源URL | [http://ir.ihep.ac.cn/handle/311005/299066]  |
| 专题 | 高能物理研究所_多学科研究中心 高能物理研究所_实验物理中心 |
| 作者单位 | 中国科学院高能物理研究所 |
| 推荐引用方式 GB/T 7714 | Zhang, Zhiyuan,Cheng, Min,Xiao, Xinyi,et al. Machine-Learning-Guided Identification of Coordination Polymer Ligands for Crystallizing Separation of Cs/Sr[J]. ACS APPLIED MATERIALS & INTERFACES,2022,14(29):33076-33084. |
| APA | Zhang, Zhiyuan.,Cheng, Min.,Xiao, Xinyi.,Bi, Kexin.,Song, Ting.,...&Shi, Wei-qun.(2022).Machine-Learning-Guided Identification of Coordination Polymer Ligands for Crystallizing Separation of Cs/Sr.ACS APPLIED MATERIALS & INTERFACES,14(29),33076-33084. |
| MLA | Zhang, Zhiyuan,et al."Machine-Learning-Guided Identification of Coordination Polymer Ligands for Crystallizing Separation of Cs/Sr".ACS APPLIED MATERIALS & INTERFACES 14.29(2022):33076-33084. |
入库方式： OAI收割
来源：高能物理研究所
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