Wei Laiyang, Bai Qi, Li Xiaojiao, Liu Ziyuan, Li Chenruyuan, Cui Yanhong, Shen Lin, Zhu Chongqin, Fang Weihai
Key Laboratory of Theoretical and Computational Photochemistry, Ministry of Education, College of Chemistry, Beijing Normal University, Beijing 100875, People's Republic of China.
College of Chemical Engineering, Zhejiang University of Technology, Hangzhou, Zhejiang 310023, People's Republic of China.
J Phys Chem Lett. 2023 Oct 5;14(39):8890-8895. doi: 10.1021/acs.jpclett.3c02065. Epub 2023 Sep 28.
We note that a flat, four-coordinated monolayer ice under confinement always has a corresponding puckered phase. Recently, a monolayer ice consisting of an array of zigzag water chains (ZZMI) predicted by first-principles calculations of water under confinement is a flat four-coordinated monolayer ice. Herein, to investigate whether puckered ZZMI exists stably, we perform molecular dynamics simulations of two-dimensional (2D) ice formation for water constrained in graphene nanocapillaries. We find a novel monolayer ice structure that can be viewed as the ZZMI puckered along the direction perpendicular to the zigzag chain (pZZMI). Unlike ZZMI that does not satisfy the ice rule, each water molecule in pZZMI can form four hydrogen bonds (HBs) via forming two stable intersublayer HBs and two intrasublayer HBs. This work provides a fresh perspective on 2D confined ice, highlighting the intrinsic connections between 2D confined ices.
我们注意到，受限条件下的平面四配位单层冰总是存在相应的褶皱相。最近，通过对受限条件下水的第一性原理计算预测的由锯齿形水链阵列组成的单层冰（ZZMI）是一种平面四配位单层冰。在此，为了研究褶皱的ZZMI是否稳定存在，我们对限制在石墨烯纳米毛细管中的水进行二维（2D）冰形成的分子动力学模拟。我们发现了一种新型的单层冰结构，它可以被看作是沿着垂直于锯齿链方向褶皱的ZZMI（pZZMI）。与不满足冰规则的ZZMI不同，pZZMI中的每个水分子可以通过形成两个稳定的层间氢键和两个层内氢键形成四个氢键（HBs）。这项工作为二维受限冰提供了一个新的视角，突出了二维受限冰之间的内在联系。
