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

Zeyu Liu, Youshi Lan, Jianfeng Jia, Yiyun Geng, Xiaobin Dai, Litang Yan, Tongyang Hu, Jing Chen, Krzysztof Matyjaszewski () and Gang Ye ()
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Zeyu Liu: Tsinghua University
Youshi Lan: China Institute of Atomic Energy, Department of Radiochemistry
Jianfeng Jia: Tsinghua University
Yiyun Geng: Tsinghua University
Xiaobin Dai: Tsinghua University
Litang Yan: Tsinghua University
Tongyang Hu: Tsinghua University
Jing Chen: Tsinghua University
Krzysztof Matyjaszewski: Carnegie Mellon University
Gang Ye: Tsinghua University

Nature Communications, 2022, vol. 13, issue 1, 1-12

Abstract: Abstract 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., PAOm-b-PPEGMAn, 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.

Date: 2022
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DOI: 10.1038/s41467-022-31360-x

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