Author:Sayle, TXT; Catlow, CRA; Maphanga, RR; Ngoepe, PE; Sayle, DCDate:21 Sep 2005Models 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
Author:Sayle, TXT; Caddeo, F; Monama, Nkwe O; Kgatwane, KM; Ngoepe, PE; Sayle, DCDate:2015Molecular 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