本课题组主要致力于功能化纳米材料的计算与设计，聚焦其在能源与环境等前沿领域的应用。我们发展多尺度计算与模拟方法，深入揭示纳米材料功能化的物理机制，并结合机器学习，实现AI驱动的智能材料设计。课题组热忱欢迎有志于科研创新的本科生、硕士和博士研究生加入团队，欢迎具有物理、材料、计算机或化学背景的同学报考。

主要研究方向包括：

（1）纳米限域条件下，纳米材料位阻-界面效应协同调控，实现高效海水淡化与离子筛分功能。

（2）应变工程驱动的动态孔径调控分离膜设计。利用多尺度模拟方法，探索应力作用下纳米膜孔径的动态调控机制，开发响应性分离材料。

（3）缺陷与掺杂对二维材料电子能带的调控机制，提升基于二维材料的器件性能。

（4）基于AI的智能分离隔膜设计。利用机器学习与高通量计算，预测和优化隔膜材料的结构与性能，实现面向应用的智能化设计。

近五年代表性论文：

(1) Xiaofan Cai, Ruichang Chen, Yushui Tian, Xu Gao, Meili Yuan, Haixia Hu, Hang Yin,   Yuanyuan Qu*  , Yang Tan*  , Feng Chen *,"Hopping transfer optimizes avalanche multiplication in molybdenum disulfide", Materials Today Nano 29 (2025) 100579

(2) Wenfeng Wu, Yixiang Li, Yong-Qiang Li, Mingwen Zhao, Weifeng Li * and Yuanyuan Qu *, "High-performance desalination through tortuous pathways in multilayer ABC-stacked large-pore covalent organic frameworks: a theoretical study", Journal of Materials Chemistry A 12 (2024) 20160-20169

(3) Meili Yuan, Yong-Qiang Li, Mingwen Zhao, Weifeng Li * and Yuanyuan Qu *, "Efficient desalination in fluorinated multilayered covalent organic framework: Tunning the energy landscape inside the nanochannel", Desalination 583 (2024) 117723

(4) Meili Yuan, Jingyuan Wang,  Yixiang Li, Mingwen Zhao, Yong-Qiang Li, Weifeng Li and Yuanyuan Qu *, "Metal-organic frameworks for high performance desalination through thickness control and structural fine-tuning", Water Research 230 (2023) 119576 

(5) Min Li, Yixiang Li, YunjuZhang, Yong-Qiang Li, Weifeng Li*, Mingwen Zhao* and Yuanyuan Qu*, "Strain tunable nanoporous r-N-GDY membrane for efficient seawater desalination", Journal of Materials Chemistry A 10 (2022) 16533-16540

(6) Yixiang Li, Yang Liu, Yanmei Yang, Yong-Qiang Li, Mingwen Zhao,*, Weifeng Li* and Yuanyuan Qu*, "Efficient anisotropic desalination by layer-stacked black phosphorus carbide (α-PC) membrane", Desalination 522 (2022) 115422

(7) Yixiang Li, Yang Liu,  Yanmei Yang, Yong-Qiang Li, Mingwen Zhao*, Weifeng Li* and  Yuanyuan Qu*, "Efficient isotropic water desalination in anisotropic lamellar nano-channels formed by layered black phosphorus membrane" Desalination 504 (2021) 114962

(8) Yanran Liu, Yue Liu, Hua Zhou, Zaixing Yang, Yuanyuan Qu*, Yang Tan* and Feng Chen*, "DefectEngineeringofOut-of-PlaneCharge Transport invanderWaalsHeterostructures forBi-DirectionPhotoresponse", ACS Nano 15 (2021) 16572-16580

(9) Xiaochi Liu, Deshun Qu, Lu Wang, Ming Huang, Yahua Yuan, Peng Chen, Yuanyuan Qu*, Jian Sun*, and Won Jong Yoo*, "Charge Density Depinning in Defective MoTe2 Transistor by Oxygen Intercalation", Advanced Functional Materials 30 (2020) 2004880