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Issue 46, 2016
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A ReaxFF force field for sodium intrusion in graphitic cathodes

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Abstract

Sodium intercalation and adsorption on graphitic carbon plays an important role in cathode wear during aluminium electrolysis and is relevant for sodium ion battery (NIB) applications. We present a parameter set for the ReaxFF formalism trained to describe sodium interactions with graphitic carbon. The force field developed reproduce the training data with reasonable accuracy and displays qualitatively adequate predictive power. The force field is applied in hybrid grand canonical Monte Carlo-molecular dynamics (GC-MC/MD) simulations of model systems representative of sodium intrusion in graphitic carbon cathodes used in aluminium electrolysis.

Graphical abstract: A ReaxFF force field for sodium intrusion in graphitic cathodes

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Publication details

The article was received on 03 Oct 2016, accepted on 01 Nov 2016 and first published on 02 Nov 2016


Article type: Paper
DOI: 10.1039/C6CP06774C
Phys. Chem. Chem. Phys., 2016,18, 31431-31440

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    A ReaxFF force field for sodium intrusion in graphitic cathodes

    E. Hjertenæs, A. Q. Nguyen and H. Koch, Phys. Chem. Chem. Phys., 2016, 18, 31431
    DOI: 10.1039/C6CP06774C

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