This paper concerns the homogenization of two nonlinear models for chemical reactive flows through the exterior of a domain containing periodically distributed reactive solid grains (or reactive obstacles). In the first ...

Activation is a fundamental and well-known concept in chemistry. It may be qualitatively defined as an increase in the chemical reactivity pattern of a molecule at a given site k when the system is locally perturbed at a ...

This paper deals with the homogenization of a nonlinear problem mod-elllng chemica! reactive flows through periodically perforated domains. The chemical reactions take place on the walls of the porous médium. The effective ...

In the first paper of this series, the authors derived an expression for the interaction energy between two reagents in terms of the chemical reactivity indicators that can be derived from density functional perturbation ...

Organic polymers are promising materials for the design of active layers of chemical sensors. In this context, polyfuran (PF) derivatives have not been largely investigated, mainly due to stability problems and poorer ...

In the present study we employ electronic structure calculations (based on Density Functional Theory -DFT approach) and Fully Atomistic Reactive Molecular Dynamics (FARMD) simulations (based on ReaxFF reactive force field) ...

Reactivity descriptors indicate where a reagent is most reactive and how it is most likely to react. However, a reaction will only occur when the reagent encounters a suitable reaction partner. Determining whether a pair ...

We present a model for a reactive column, based on models by Taylor and Krishna (2000) and Almeida-Rivera (2005), shown in detail in Domancich et al (2006). It consists in pure separation stages combined with a reactive ...