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Molecular Simulation Results on Charged Carbon Nanotube Forest‐Based Supercapacitors
Author(s) -
Muralidharan Ajay,
Pratt Lawrence R.,
Hoffman Gary G.,
Chaudhari Mangesh I.,
Rempe Susan B.
Publication year - 2018
Publication title -
chemsuschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 2.412
H-Index - 157
eISSN - 1864-564X
pISSN - 1864-5631
DOI - 10.1002/cssc.201800323
Subject(s) - supercapacitor , carbon nanotube , electrolyte , materials science , molecular dynamics , poisson's equation , chemical physics , electrochemistry , carbon fibers , propylene carbonate , electrode , nanotechnology , computational chemistry , chemistry , composite material , physics , quantum mechanics , composite number
Electrochemical double‐layer capacitances of charged carbon nanotube (CNT) forests with tetraethyl ammonium tetrafluoro borate electrolyte in propylene carbonate are studied on the basis of molecular dynamics simulation. Direct molecular simulation of the filling of pore spaces of the forest is feasible even with realistic, small CNT spacings. The numerical solution of the Poisson equation based on the extracted average charge densities then yields a regular experimental dependence on the width of the pore spaces, in contrast to the anomalous pattern observed in experiments on other carbon materials and also in simulations on planar slot‐like pores. The capacitances obtained have realistic magnitudes but are insensitive to electric potential differences between the electrodes in this model. This agrees with previous calculations on CNT forest supercapacitors, but not with experiments which have suggested electrochemical doping for these systems. Those phenomena remain for further theory/modeling work.