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Qianqian Zhu, Shaofan Duan, Meixia Shan, Freek Kapteijn, Xin Gao, Yatao Zhang, Dongyang Li. Transferable Molecular Model for Benzimidazole-Linked Polymer Membranes Applied in Hydrogen Separation. Green Energy&Environment. doi: 10.1016/j.gee.2025.12.020
Citation: Qianqian Zhu, Shaofan Duan, Meixia Shan, Freek Kapteijn, Xin Gao, Yatao Zhang, Dongyang Li. Transferable Molecular Model for Benzimidazole-Linked Polymer Membranes Applied in Hydrogen Separation. Green Energy&Environment. doi: 10.1016/j.gee.2025.12.020
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Transferable Molecular Model for Benzimidazole-Linked Polymer Membranes Applied in Hydrogen Separation

doi: 10.1016/j.gee.2025.12.020

  • 1. School of Chemical Engineering, Zhengzhou University, Zhengzhou 450002, China;

  • 2. Chemical Engineering Department, Delft University of Technology, Van der Maasweg 9, 2629 HZ Delft, The Netherlands;

  • 3. School of Chemical Engineering and Technology, National Engineering Research Center of Distillation Technology, Tianjin University, Tianjin 300072, China

Funds:

This work was supported by the National Natural Science Foundation of China (No.22208317, 52473223), China Postdoctoral Science Foundation (No. 2023M743172), Science and Technology Innovation Leading Talent Support Program of Henan Province (254000510023). The authors gratefully thank national Supercomputing Center in Zhengzhou (Zhengzhou University) for help and Dr. Zilong Liu from China University of Petroleum (Beijing) for providing the software and kind help with the simulation.

  • Received date 01 September 2025, Accepted date 30 December 2025, RevRecd date 14 December 2025, Available online 12 January 2026
    Abstract
  • Benzimidazole-linked polymers (BILPs), with their densely cross-linked ultramicroporous networks, are promising for hydrogen separation. However, the molecular selectivity mechanisms remain poorly understood, hindering rational design. We present a multiscale simulation for BILPs, using BILP-101 as a model, to precisely resolve its microstructural features and elucidate H2 separation performance at an unprecedented molecular level. Through meticulous optimization of simulation protocols, including force fields, atomic charges, chain configurations, and equilibration cycles, optimal simulation protocols were identified, and the interplay of pore architecture and chemical interactions driving H2 selectivity was uncovered. Our simulations not only demonstrate precise control over pore geometry but also accurately replicate experimental H2/CO2, H2/N2, H2/CH4 separation performance across standard and elevated temperatures. The generality of our model was further validated by its strong agreement with empirical data for BILP-5 and BILP-15. This work bridges advanced molecular modeling with experimental validation, providing design principles to accelerate the development of next-generation BILPs or other polymer membranes for energy-efficient gas separation.

     

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