Thermal rectification based on a new strategy of nanostructuration has been assessed with nonequilibrium molecular dynamics and wave-packet propagation simulations. The use asymmetric crystalline-core/amorphous-conical-shell nanowires creates direction-dependent thermal conductivity due to variable axial radial phonon propagation/confinement. origin this effect is related the combination crysta...

We demonstrate depth-resolved absorption imaging by scanning an object through a conical shell of X-rays. We measure ring shaped projections and apply tomosynthesis to extract optical sections at different axial focal plane positions. Three-dimensional objects have been imaged to validate our theoretical treatment. The novel principle of our method is scalable with respect to both scan size and...

The present paper illustrates key features of charge transfer between calcium atoms and prototype conjugated hydrocarbons (ethylene, benzene, and coronene) as elucidated by electronic structure calculations. One- and two-electron charge transfer is controlled by two sequential conical intersections. The two lowest electronic states that undergo a conical intersection have closed-shell and open-...

Palm kernel shell is an important bioenergy resource in Thailand. However, due to elevated alkali content in biomass ash, this oil palm residue shows high tendency to bed agglomeration in a fluidized-bed combustion system using conventional bed material (silica sand). In this study, palm kernel shell was burned in the conical fluidized-bed combustor (FBC) using alumina and dolomite as alternati...

The anisotropic structure and dynamics of the hydration shell of a benzene solute in liquid water have been investigated by means of ab initio molecular dynamics simulations using the BLYP (Becke-Lee-Yang-Parr) and dispersion corrected BLYP-D functionals. The main focus has been to look at the influence of π-hydrogen-bonding and hydrophobic interactions on the distance and angle resolved variou...