Das Banshi, Ruiz-Barragan Sergi, Bagchi Biman, Marx Dominik
Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, 44780 Bochum, Germany.
Departament de Fisica, Universitat Politecnica de Catalunya, Rambla Sant Nebridi 22, 08222 Terrassa, Barcelona, Spain.
Nano Lett. 2024 Dec 11;24(49):15623-15628. doi: 10.1021/acs.nanolett.4c04077. Epub 2024 Nov 26.
Nanoconfined water exhibits astonishing properties that offer new opportunities in physics, biology and technology like energy-storage applications. Here we study such nanoconfined water using molecular dynamics simulations to elucidate the structure and dynamics of water monolayers in graphene-based slit pores. The significant population of dangling (or free) O-H bonds pointing toward the two confining walls, leads to topological frustration in the hydrogen bond network. This provides a novel channel for ultrafast diffusion distinct from what has been observed in bulk or interfacial water.
纳米限域水展现出惊人的特性，为物理、生物学和技术（如储能应用）带来了新机遇。在此，我们利用分子动力学模拟研究此类纳米限域水，以阐明基于石墨烯的狭缝孔中水单层的结构和动力学。大量指向两个限制壁的悬空（或自由）O - H键导致氢键网络中的拓扑受挫。这提供了一种与在体相或界面水中所观察到的不同的超快扩散新通道。
