Dissociation and doubly differential cross sections are calculated for N1N2 at near-threshold collision energies using a semiclassical wave packet method in which the vibrational motion of the molecule is treated quantum mechanically and the rotational and translational motions are treated classically. A three-bodied London–Eyring–Polanyi–Sato potential energy surface is used and results compar...

Many industrial incidents are caused by thermal runaway reactions. Therefore, a good understanding of runaway reactions is necessary to predict and control reactive hazards. A detailed kinetic modeling approach is proposed to simulate runaway reactions under industrial conditions. This paper addresses the first step of this approach-mechanism generation. Computational chemistry was employed to ...

Between 1958 and 1962, with the publication of Polanyi's Personal Knowledge and Kuhn's The Structure of Scientific Revolutions, objectivity carne to be recognized as a problem of fundamental, not to say ultimate, importance. The problem is of ultimate importance for the pursuit of all forms of knowledge and of fundamental importance to the natural and social sciences. Polanyi and Kuhn are two o...

In this study, we used DFT calculations to investigate the bi-functional nature of Cu-based alloy nanoclusters (NCs) supported on CeO2(111) for CO oxidation. More specifically, we studied the reaction pathways on Cu3Pt7 and Cu3Rh7via the O2 associative (OCOO) and dissociative mechanisms. We find that CO oxidation on Cu3Pt7 proceeds via the O2 dissociation pathway, while Cu3Rh7 prefers the OCOO ...