Citation: Heng-Su Liu, Xi-Ming Zhang, Ge-Hao Liang, Shisheng Zheng, Jian-Feng Li. Investigation of water structure and proton transfer within confined graphene by ab initio molecule dynamics and multiscale data analysis[J]. Chinese Journal of Structural Chemistry, ;2025, 44(6): 100596. doi: 10.1016/j.cjsc.2025.100596 shu

Investigation of water structure and proton transfer within confined graphene by ab initio molecule dynamics and multiscale data analysis

The structure of water and proton transfer under nanoscale confinement has garnered significant attention due to its crucial role in elucidating various phenomena across multiple scientific disciplines. However, there remains a lack of consensus on fundamental properties such as diffusion behavior and the nature of hydrogen bonding in confined environments. In this work, we investigated the influence of confinement on proton transfer in water confined within graphene sheets at various spacings by ab initio molecule dynamic and multiscale analysis with time evolution of structural properties, graph theory and persistent homology. We found that reducing the graphene interlayer distance while maintaining water density close to that of bulk water leads to a decrease in proton transfer frequency. In contrast, reducing the interlayer distance without maintaining bulk-like water density results in an increase in proton transfer frequency. This difference is mainly due to the confinement conditions: when density is unchanged, the hydrogen bond network remains similar with significant layering, while compressive stress that increases density leads to a more planar hydrogen bond network, promoting faster proton transfer. Our findings elucidate the complex relationship between confinement and proton transfer dynamics, with implications for understanding proton transport in confined environments, relevant to energy storage and material design.
- Molecular dynamics,
- Graphene,
- Confined water,
- Graph theory,
- Persistent homology
1. [1]
  Kangren Kong , Zaiqiang Ma , Yu Yin , Zhaoming Liu , Ruikang Tang . Nuclear magnetic resonance-guided Monte Carlo/molecular dynamics structure inference for amorphous solids. Chinese Journal of Structural Chemistry, 2026, 45(3): 100773-100773. doi: 10.1016/j.cjsc.2025.100773
2. [2]
  Huining Zhang , Baixiang Wang , Jianping Han , Shaofeng Wang , Xingmao Liu , Wenhui Niu , Zhongyu Shi , Zhiqiang Wei , Zhiguo Wu , Ying Zhu , Qi Guo . Nature’s revelation: Preparation of Graphene-based Biomimetic materials and its application prospects for water purification. Chinese Chemical Letters, 2025, 36(6): 110319-. doi: 10.1016/j.cclet.2024.110319
3. [3]
  Caili Yang , Tao Long , Ruotong Li , Chunyang Wu , Yuan-Li Ding . Pseudocapacitance dominated Li₃VO₄ encapsulated in N-doped graphene via 2D nanospace confined synthesis for superior lithium ion capacitors. Chinese Chemical Letters, 2025, 36(2): 109675-. doi: 10.1016/j.cclet.2024.109675
4. [4]
  Shiyang Sun , Ning Yang , Yaqiu Mao , Ting Wei , Pengli Wei , Tingting Yang , Yixin Zhang , Jian Yan , Changkai Jia , Yi Li , Xu Cai , Zhiyuan Zhao , Xuesong Feng , Xiaomei Zhuang , Wenpeng Zhang , Junhai Xiao , Pengyun Li , Zhibing Zheng , Song Li . Rational design of VHL-recruiting KRAS^G12C proteolysis-targeting chimeras based on molecular dynamics simulation. Chinese Chemical Letters, 2026, 37(2): 110992-. doi: 10.1016/j.cclet.2025.110992
5. [5]
  Shiyan Ai , Yaning Xu , Hui Zhou , Ziwei Cui , Tiantian Wu , Dan Tian . Superelastic and ultralight covalent organic framework composite aerogels modified with different functional groups for ultrafast adsorbing organic pollutants in water. Chinese Chemical Letters, 2025, 36(10): 110761-. doi: 10.1016/j.cclet.2024.110761
6. [6]
  Cheng Guo , Xiaoxiao Zhang , Xiujuan Hong , Yiqiu Hu , Lingna Mao , Kezhi Jiang . Graphene as adsorbent for highly efficient extraction of modified nucleosides in urine prior to liquid chromatography-tandem mass spectrometry analysis. Chinese Chemical Letters, 2024, 35(4): 108867-. doi: 10.1016/j.cclet.2023.108867
7. [7]
  Sanmei Wang , Yong Zhou , Hengxin Fang , Chunyang Nie , Chang Q Sun , Biao Wang . Constant-potential simulation of electrocatalytic N₂ reduction over atomic metal-N-graphene catalysts. Chinese Chemical Letters, 2025, 36(3): 110476-. doi: 10.1016/j.cclet.2024.110476
8. [8]
  Sanmei Wang , Dengxin Yan , Wenhua Zhang , Liangbing Wang . Graphene-supported isolated platinum atoms and platinum dimers for CO₂ hydrogenation: Catalytic activity and selectivity variations. Chinese Chemical Letters, 2025, 36(4): 110611-. doi: 10.1016/j.cclet.2024.110611
9. [9]
  Wenjing Xiong , Yulin Xu , Fangzhou Zhao , Baokai Xia , Hongqiang Wang , Wei Liu , Sheng Chen , Yongzhi Zhang . Graphene architecture interpenetrated with mesoporous carbon nanosheets promotes fast and stable potassium storage. Chinese Chemical Letters, 2025, 36(4): 109738-. doi: 10.1016/j.cclet.2024.109738
10. [10]
  Kangyuan Xie , Tianxiang Fang , Qingli Zhu , Qingyang Xu , Boyu Peng , Guangpeng Wu , Chao Gao , Haocheng Yang , Liping Zhu , Hongqing Liang , Weipu Zhu , Peng Zhang , Qiao Jin , Zhengwei Mao , Kefeng Ren , Yang Zhu , Haoke Zhang , Ziliang Wu , Chao Zhang , Hanying Li . Key progresses of MOE Key laboratory of macromolecular synthesis and functionalization in 2024. Chinese Chemical Letters, 2026, 37(2): 111990-. doi: 10.1016/j.cclet.2025.111990
11. [11]
  Yu Peng , Yue Wang , Tian-Jiao Chen , Jing-Jing Chen , Jin-Ling Yang , Ting Gong , Ping Zhu . A fungal CYP from Beauveria bassiana with promiscuous steroid hydroxylation capabilities. Chinese Chemical Letters, 2024, 35(5): 108818-. doi: 10.1016/j.cclet.2023.108818
12. [12]
  Yao Wang , Jun Ouyang , Huadong Yuan , Jianmin Luo , Shihui Zou , Jianwei Nai , Xinyong Tao , Yujing Liu . Impact of local amorphous environment on the diffusion of sodium ions at the solid electrolyte interface in sodium-ion batteries. Chinese Chemical Letters, 2025, 36(10): 110412-. doi: 10.1016/j.cclet.2024.110412
13. [13]
  Chaozheng He , Pei Shi , Donglin Pang , Zhanying Zhang , Long Lin , Yingchun Ding . First-principles study of the relationship between the formation of single atom catalysts and lattice thermal conductivity. Chinese Chemical Letters, 2024, 35(6): 109116-. doi: 10.1016/j.cclet.2023.109116
14. [14]
  Huifang Ma , Tao Xu , Saifei Yuan , Shujuan Li , Jiayao Wang , Yuping Zhang , Hao Ren , Shulai Lei . Interlayer interactions and electron transfer effects on sodium adsorption on 2D heterostructures surfaces. Chinese Chemical Letters, 2025, 36(8): 110219-. doi: 10.1016/j.cclet.2024.110219
15. [15]
  Rui Liu , Jinbo Pang , Weijia Zhou . Monolayer water shepherding supertight MXene/graphene composite films. Chinese Journal of Structural Chemistry, 2024, 43(10): 100329-100329. doi: 10.1016/j.cjsc.2024.100329
16. [16]
  Fang-Yuan Chen , Wen-Chao Geng , Kang Cai , Dong-Sheng Guo . Molecular recognition of cyclophanes in water. Chinese Chemical Letters, 2024, 35(5): 109161-. doi: 10.1016/j.cclet.2023.109161
17. [17]
  Shule Liu . Application of SPC/E Water Model in Molecular Dynamics Teaching Experiments. University Chemistry, 2024, 39(4): 338-342. doi: 10.3866/PKU.DXHX202310029
18. [18]
  Xiaochen Zhang , Fei Yu , Jie Ma . Cutting-Edge Applications of Multi-Angle Numerical Simulations for Capacitive Deionization. Acta Physico-Chimica Sinica, 2024, 40(11): 2311026-0. doi: 10.3866/PKU.WHXB202311026
19. [19]
  Jian Cao , Chang Liu , Danling Wang , Haichao Li , Lina Xu , Hongping Xiao , Shaoqi Zhan , Xiao He , Guoyong Fang . Machine learning potentials for property predictions of two-dimensional group-Ⅲ nitrides. Acta Physico-Chimica Sinica, 2026, 42(4): 100224-0. doi: 10.1016/j.actphy.2025.100224
20. [20]
  Limin Wang , Feiyi Huang , Xinyi Liang , Rajkumar Devasenathipathy , Xiaotian Liu , Qiulan Huang , Zhongyun Yang , Dujuan Huang , Xinglan Peng , Du-Hong Chen , Youjun Fan , Wei Chen . Photoelectric synergy induced synchronous functionalization of graphene and its applications in water splitting and desalination. Chinese Journal of Structural Chemistry, 2025, 44(2): 100501-100501. doi: 10.1016/j.cjsc.2024.100501

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