Multi-scale computer-aided design and photo-controlled macromolecular synthesis boosting uranium harvesting from seawater

Liu, Zeyu; Lan, Youshi; Jia, Jianfeng; Geng, Yiyun; Dai, Xiaobin; Yan, Litang; Hu, Tongyang; Chen, Jing; Matyjaszewski, Krzysztof; Ye, Gang

doi:10.1038/s41467-022-31360-x

Title: Multi-scale computer-aided design and photo-controlled macromolecular synthesis boosting uranium harvesting from seawater

Journal Article · 06 July 2022 · Nature Communications

DOI: https://doi.org/10.1038/s41467-022-31360-x · OSTI ID:1904208

Liu, Zeyu ^[1]; Lan, Youshi ^[2]; Jia, Jianfeng ^[3]; Geng, Yiyun ^[3]; Dai, Xiaobin ^[3]; Yan, Litang ^[3]; Hu, Tongyang ^[3]; Chen, Jing ^[3];

^[4];

^[3]

Tsinghua University, Beijing (China); OSTI
China Institute of Atomic Energy, Beijing (China)
Tsinghua University, Beijing (China)
Carnegie Mellon University, Pittsburgh, PA (United States)

By integrating multi-scale computational simulation with photo-regulated macromolecular synthesis, this study presents a new paradigm for smart design while customizing polymeric adsorbents for uranium harvesting from seawater. A dissipative particle dynamics (DPD) approach, combined with a molecular dynamics (MD) study, is performed to simulate the conformational dynamics and adsorption process of a model uranium grabber, i.e., PAO_m-b-PPEGMA_n, suggesting that the maximum adsorption capacity with atomic economy can be achieved with a preferred block ratio of 0.18. The designed polymers are synthesized using the PET-RAFT polymerization in a microfluidic platform, exhibiting a record high adsorption capacity of uranium (11.4 ± 1.2 mg/g) in real seawater within 28 days. This study offers an integrated perspective to quantitatively assess adsorption phenomena of polymers, bridging metal-ligand interactions at the molecular level with their spatial conformations at the mesoscopic level. The established protocol is generally adaptable for target-oriented development of more advanced polymers for broadened applications.

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Research Organization:: Carnegie Mellon University, Pittsburgh, PA (United States)

Sponsoring Organization:: National Natural Science Foundation of China; National Natural Science Fund for Excellent Young Scholars; USDOE Office of Science (SC)

Grant/Contract Number:: FG02-02ER45998

OSTI ID:: 1904208

Journal Information:: Nature Communications, Journal Name: Nature Communications Journal Issue: 1 Vol. 13; ISSN 2041-1723

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

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