van der Waals interaction energies for ferric ion sensors using prismatic and cylindrical pore approximations for a MOF pore

van der Waals interaction energies for ferric ion sensors using prismatic and cylindrical pore approximations for a MOF pore

Using the Lennard–Jones potential, we determine analytical expressions for van der Waals interaction energies between a point and a rectangular prism-shaped pore, writing them in terms of standard elementary functions. The parameter values for a new ferric ion sensor are used to compare these calcul...

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Bibliographic Details
Main Authors: K. I. Louw, B. H. Bradshaw-Hajek, J. M. Hill
Format: Article
Language:English
Published: The Royal Society 2023-05-01
Series:Royal Society Open Science
Subjects:
Lennard–Jones interactions
van der Waals interactions
metal organic framework
continuum modelling
rectangular prism
Online Access:https://royalsocietypublishing.org/doi/10.1098/rsos.230232

Internet

https://royalsocietypublishing.org/doi/10.1098/rsos.230232

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