The nudged elastic band (NEB) method is used to evaluate activation energies for dislocation intersection cross-slip in face-centered cubic (fcc) nickel and copper, to extend our prior work which used an approximate method. In this work we also extend the study by including Hirth locks (HL) in addition to Lomer–Cottrell locks and glide locks (GL). Using atomistic (molecular statics) simulations...

Gas-mediated electron beam induced etching (EBIE) and deposition (EBID) are often used to measure activation energies that are interpreted as the adsorption energies of surfaceadsorbed precursor molecules. However, the measured quantities often disagree with adsorption energies measured by conventional analysis techniques such as thermally programmed desorption, and have anomalous dependencies ...

Activation energies for energy and electron transfer have been measured in various systems on silica gel. In the case of ion-electron recombination, a facile technique involving fluorescence recovery is described which complements diffuse reflectance spectroscopy in the study of these systems. In bimolecular anthracene/azulene systems, activation energies have been shown to be independent of pr...

In order to test the reliability of plane-wave and Gaussian-orbital based DFT methods for calculating reaction energies and activation barriers, detailed calculations are performed for several reactions involving gas phase silanes and a simple model of H2 desorption from the Si~100!231 surface. This study is motivated in particular by apparent discrepancies between the results of cluster-model ...

Pyrolysis is an applicable method that has been widely used to recover hydrocarbons from Used Lubricating Oil (ULO). However, large-scale application of this approach has been limited by its noticeably energy and time consuming nature. In the present research, it has been attempted to modify the energy and time requirements of ULO pyrolysis using the catalytic effects of metal oxide nanoparticl...