Lattice simulation method to model diffusion and NMR spectra in porous materials

The Journal of Chemical Physics
Céline MerletClare P Grey

Abstract

A coarse-grained simulation method to predict nuclear magnetic resonance (NMR) spectra of ions diffusing in porous carbons is proposed. The coarse-grained model uses input from molecular dynamics simulations such as the free-energy profile for ionic adsorption, and density-functional theory calculations are used to predict the NMR chemical shift of the diffusing ions. The approach is used to compute NMR spectra of ions in slit pores with pore widths ranging from 2 to 10 nm. As diffusion inside pores is fast, the NMR spectrum of an ion trapped in a single mesopore will be a sharp peak with a pore size dependent chemical shift. To account for the experimentally observed NMR line shapes, our simulations must model the relatively slow exchange between different pores. We show that the computed NMR line shapes depend on both the pore size distribution and the spatial arrangement of the pores. The technique presented in this work provides a tool to extract information about the spatial distribution of pore sizes from NMR spectra. Such information is difficult to obtain from other characterisation techniques.

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Citations

Mar 15, 2016·Solid State Nuclear Magnetic Resonance·John M GriffinClare P Grey
Nov 23, 2015·The Journal of Chemical Physics·Antoine CarofBenjamin Rotenberg
Apr 1, 2016·Journal of the American Chemical Society·Alexander C ForseClare P Grey
Jun 17, 2020·Physical Chemistry Chemical Physics : PCCP·Dimitrios KilymisCéline Merlet
May 15, 2015·Journal of the American Chemical Society·Alexander C ForseClare P Grey
Sep 5, 2021·Progress in Nuclear Magnetic Resonance Spectroscopy·Alexander C ForseJohn M Griffin

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