Classical equilibrium molecular dynamics(MD) simulations have been performed to investigate dynamical properties of cage radial breathing modes and intra- and inter-cage hydrogen migration in both pure hydrogen and mixed ...
Extensive equilibrium molecular dynamics (MD) simulations have been performed to investigate thermal conduction mechanisms via the Green-Kubo approach for (type II) hydrogen hydrate, at 0.05 kbar and between 30 and 250 K, ...
The photoactivity of both un-doped and carbon-doped titanium dioxide (TiO2) coatings has been widely reported. In this paper, the use of a microwave plasma as a novel oxidation treatment for the fabrication of these coatings ...
The photoactivity of carbon-incorporated titanium dioxide (TiO2) has been widely reported. This study involves a novel approach to the incorporation of carbon into TiO2 through the use of microwave plasma processing. The ...
Equilibrium classical molecular dynamics (MD) simulations have been performed to investigate the hydrogen bonding kinetics of water in contact with rutile-(110), rutile-(101), rutile-(100), and anatase-(101) surfaces at ...