Topological frustration triggers ultrafast dynamics of monolayer water confined in graphene slit pores
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 ab initio molecular dynamics simulations to elucidate the structure and dynamics of water monolayers in gra...
| Autores: | , , , |
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| Tipo de recurso: | artículo |
| Fecha de publicación: | 2024 |
| País: | España |
| Institución: | Universitat Politècnica de Catalunya (UPC) |
| Repositorio: | UPCommons. Portal del coneixement obert de la UPC |
| Idioma: | inglés |
| OAI Identifier: | oai:upcommons.upc.edu:2117/421404 |
| Acceso en línea: | https://hdl.handle.net/2117/421404 https://dx.doi.org/10.1021/acs.nanolett.4c04077 |
| Access Level: | acceso abierto |
| Palabra clave: | Hydrogen bond Dangling bond Ultrafast diffusion Nanoconfined water Topological frustration Àrees temàtiques de la UPC::Física::Física de fluids |
| Sumario: | 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 ab initio 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. |
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