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Evaluation of methods for the determination of tortuosity of Li-ion battery separators
Wei Sun, Q. M. Li, Ping Xiao +1
The porosities and tortuosities are commonly utilized to characterize the microstructure of a Li-ion battery's separator and are adopted as key input parameters in advanced battery…
Constant Chemical Potential-Quantum Mechanical-Molecular Dynamics simulations of the Graphene-electrolyte double layer
Nicodemo Di Pasquale, Aaron R. Finney, Joshua Elliott +2
We present the coupling of two frameworks -- the pseudo-open boundary simulation method known as constant potential Molecular Dynamics simulations (CMD), combined with QMMD calc…
Wettability of graphite under 2D confinement
Zixuan Wei, Mara Chiricotto, Joshua D. Elliott +2
The thermodynamics of solid/liquid interfaces under nanoconfinement has tremendous implications for liquid transport properties. Here using molecular dynamics, we investigate graph…
Do specific ion effects influence the physical chemistry of aqueous graphene-based supercapacitors? Perspectives from multiscale QMMD simulations
Joshua D. Elliott, Mara Chiricotto, Alessandro Troisi +1
Whether or not specific ion effects determine the charge storage properties of aqueous graphene and graphite-based supercapacitors remains a highly debated topic. In this work we p…