Browsing Research Publications/Outputs by Author "Sayle, TXT"

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Generating MnO2 nanoparticles using simulated amorphization and recrystallization

Author: Sayle, TXT ; Catlow, CRA ; Maphanga, RR ; Ngoepe, PE ; Sayle, DC Date: 21 Sep 2005 Models of MnO2 nanoparticles, with full atomistic detail, have been generated using a simulated amorphization and recrystallization strategy. In particular, a 25,000-atom "cube" of MnO2 was amorphized (tension-induced) under molecular dynamics ... Read more
Origin of electrochemical activity in nano-Li2MnO3; stabilization via a ‘point defect scaffold’

Author: Sayle, TXT ; Caddeo, F ; Monama, Nkwe O ; Kgatwane, KM ; Ngoepe, PE ; Sayle, DC Date: 2015 Molecular dynamics (MD) simulations of the charging of Li2MnO3 reveal that the reason nanocrystalline-Li2MnO3 is electrochemically active, in contrast to the parent bulk-Li2MnO3, is because in the nanomaterial the tunnels, in which the Li ... Read more

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Browsing Research Publications/Outputs by Author "Sayle, TXT"

Browsing Research Publications/Outputs by Author "Sayle, TXT"

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