https://nova.newcastle.edu.au/vital/access/ /manager/Index ${session.getAttribute("locale")} 5 Modelling carbon nanocones for selective filter https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:40938 Wed 20 Jul 2022 12:27:21 AEST ]]> Modeling Ultrafast Transport of Water Clusters in Carbon Nanotubes https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:54443 Tue 27 Feb 2024 14:00:33 AEDT ]]> Orientation of Corannulenes inside Carbon Nanotubes https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:55510 Tue 04 Jun 2024 20:55:45 AEST ]]> Critical sizes for PET cylindrical and hourglass shaped pores for selective ion channels https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:51063 Thu 02 May 2024 11:51:04 AEST ]]> Interacting Ru(bpy)2+ 3 dye molecules and TiO2 semiconductor in dye-sensitized solar cells https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:40138 2). In this paper, we formulate a continuum model for the interaction between the dye molecule Tris(2,2′-bipyridyl)ruthenium(II) (Ru(bpy)²₃⁺) and titanium dioxide (TiO₂) semiconductor. We obtain the equilibrium position at the minimum energy position between the dye molecules and between the dye and TiO₂ nanoporous structure. Our main outcome is an analytical expression for the energy of the two molecules as a function of their sizes. We also show that the interaction energy obtained using the continuum model is in close agreement with molecular dynamics simulations.]]> Mon 29 Jan 2024 17:45:34 AEDT ]]> Catalytic effect of graphene on the inversion of corannulene using a continuum approach with the Lennard-Jones potential https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:53181 Fri 17 Nov 2023 11:39:31 AEDT ]]>