Origin and control of ionic hydration patterns in nanopores
| Autor: | Peter V. E. McClintock, Dmitry G. Luchinsky, Carlo Guardiani, W. A. T. Gibby, Miraslau L. Barabash, Alex Smolyanitsky |
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| Rok vydání: | 2021 |
| Předmět: |
Materials science
hydration pattern nanopores potential of mean force Ionic bonding 02 engineering and technology 010402 general chemistry 01 natural sciences law.invention Ion Molecular dynamics law Molecule General Materials Science Redistribution (chemistry) Anisotropy Materials of engineering and construction. Mechanics of materials Graphene 021001 nanoscience & nanotechnology 0104 chemical sciences Nanopore Mechanics of Materials Chemical physics TA401-492 0210 nano-technology |
| Zdroj: | Communications Materials, Vol 2, Iss 1, Pp 1-9 (2021) Communications Materials |
| ISSN: | 2662-4443 |
| DOI: | 10.1038/s43246-021-00162-x |
| Popis: | In order to permeate a nanopore, an ion must overcome a dehydration energy barrier caused by the redistribution of surrounding water molecules. The redistribution is inhomogeneous, anisotropic and strongly position-dependent, resulting in complex patterns that are routinely observed in molecular dynamics simulations. Here, we study the physical origin of these patterns and of how they can be predicted and controlled. We introduce an analytic model able to predict the patterns in a graphene nanopore in terms of experimentally accessible radial distribution functions, giving results that agree well with molecular dynamics simulations. The patterns are attributable to a complex interplay of ionic hydration shells with water layers adjacent to the graphene membrane and with the hydration cloud of the nanopore rim atoms, and we discuss ways of controlling them. Our findings pave the way to designing required transport properties into nanoionic devices by optimising the structure of the hydration patterns. |
| Databáze: | OpenAIRE |
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