Multiscale modelling in computational heterogeneous catalysis.
Top Curr Chem
; 307: 69-107, 2012.
Article
em En
| MEDLINE
| ID: mdl-21506004
ABSTRACT
The goal of multiscale modelling of heterogeneous catalytic reactors is the prediction of all steps, starting from the reaction mechanism at the active centre, the rates of reaction, adsorption and diffusion processes inside the porous system of the catalyst support, based on first principles, quantum chemistry, force field simulations and macroscopic differential equations. The progress in these fields of research will be presented, including linking models between the various levels of description. Alkylation of benzene will be used as an example to demonstrate the various approaches from the active centre to the reactor.
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Assunto principal:
Simulação por Computador
/
Modelos Moleculares
/
Química Orgânica
Tipo de estudo:
Health_economic_evaluation
/
Prognostic_studies
Idioma:
En
Ano de publicação:
2012
Tipo de documento:
Article