88 citations · 92 across the 5 of their papers we have counts for
5 papers
Temporal reversibility of a fluid mixture under concentration gradient
O. Politano, Alejandro L. Garcia, F. Baras +1
A binary fluid mixture in contact with lateral particle reservoirs is considered. By imposing different particle concentrations in these reservoirs, the system can be maintained un…
Temporal reversibility of reactive systems out of equilibrium: Molecular dynamics simulation
O. Politano, Alejandro L. Garcia, F. Baras +1
The second law of thermodynamics states that entropy production in macroscopic systems is non-negative, reaching zero only at thermodynamic equilibrium. As a corollary, this implie…
Bridging classical and quantum interpretation of chemical state analysis by XPS/HAXPES to resolve short-range order in amorphous alumina films
Simon Gramatte, Xing Wang, Michael Alejandro Hernández Bertrán +8
Probing the local structure and chemistry of wide-bandgap amorphous oxide thin films remains challenging due to the limitations of lab-based spectroscopy. This work integrates X-ra…
Atomistic simulations of the crystalline-to-amorphous transformation of gamma-Al2O3 nanoparticles: delicate interplay between lattice distortions, stresses, and space charges
Simon Gramatte, Lars P. H. Jeurgens, Olivier Politano +4
The size-dependent phase stability of gamma-Al2O3 was studied by large-scale molecular dynamics simulations over a wide temperature range from 300 to 900 K. For the gamma-Al2O3 cry…
Energetics of hydrogen impurities in aluminum and their effect on mechanical properties
Gang Lu, Daniel Orlikowski, Ickjin Park +2
The effects of hydrogen impurities in the bulk and on the surface of aluminum are theoretically investigated. Within the framework of density functional theory, we have obtained th…