A code to do mesoscopic simulations of ions diffusing in carbon particles
This code was written by Céline Merlet, Anouar Belhboub and Anagha Sasikumar.
This code was used in several published works:
"Structural disorder determines capacitance in nanoporous carbon", Science, 384, 321 (2024), https://www.science.org/doi/10.1126/science.adn6242
"Investigating particle size effects on NMR spectra of ions diffusing in porous carbons through a mesoscopic model", Solid State Nucl. Mag., 126, 101883 (2023), https://www.science.org/doi/10.1126/science.adn6242
"Understanding the chemical shifts of aqueous electrolyte species adsorbed in carbon nanopores", J. Phys. Chem. Lett., 13, 8953 (2022), https://pubs.acs.org/doi/10.1021/acs.jpclett.2c02260
"Mesoscopic simulations of the in situ NMR spectra of porous carbon based supercapacitors: Electronic structure and adsorbent reorganisation effects", Phys. Chem. Chem. Phys., 23, 15925 (2021), https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp02130c/unauth#!divAbstract
"On the development of an original mesoscopic model to predict the capacitive properties of carbon-carbon supercapacitors", Belhboub et al., Electrochim. Acta, 327, 135022 (2019), https://www.sciencedirect.com/science/article/pii/S0013468619318936
"New insights into the structure of nanoporous carbons from NMR, Raman and pair distribution function analysis", Forse et al., Chem. Mater., 27, 6848 (2015), https://pubs.acs.org/doi/full/10.1021/acs.chemmater.5b03216
"Lattice simulation method to model diffusion and NMR spectra in porous materials”, Merlet et al., J. Chem. Phys., 142, 094701 (2015), http://scitation.aip.org/content/aip/journal/jcp/142/9/10.1063/1.4913368
Here, a manual and input files for three different types of simulations (planar, porous and coarse) are provided.
A new version was uploaded on the 12/09/2023.