Simulation of chiral ordering process by Monte Carlo methods: A first-principles statistical mechanics study - Couverture souple

Ayissi, Serge

 
9783639236293: Simulation of chiral ordering process by Monte Carlo methods: A first-principles statistical mechanics study
Couverture souple
ISBN 10 : 3639236297 ISBN 13 : 9783639236293
Editeur : VDM Verlag Dr. Müller, 2010

Synopsis

Chiral heterogeneous catalysts are mostly fabricated from chiral molecules on a metal support. They play a crucial role in intermediate reactions in the fabrication of pharmacies, itself and important part of today's health economy. However, the key parameters in the fabrication of these catalysts, a requirements for their rational design, are still poorly understood despite years of experimental research. In essence, such an understanding can only come from high-level simulations. Here, we present the first predictions about the structure of such a catalyst, tartaric acid on a copper support, over the whole phase space of temperature and coverage. Interestingly, we find that molecular vibrations play a key role in the ensuing ordered structures, and that tuning the fabrication temperature should allow for a wide range of molecular separations, which can be targeted at specific molecules and reactions in chiral heterogeneous catalysis.

Les informations fournies dans la section « Synopsis » peuvent faire référence à une autre édition de ce titre.

Présentation de l'éditeur

Chiral heterogeneous catalysts are mostly fabricated from chiral molecules on a metal support. They play a crucial role in intermediate reactions in the fabrication of pharmacies, itself and important part of today's health economy. However, the key parameters in the fabrication of these catalysts, a requirements for their rational design, are still poorly understood despite years of experimental research. In essence, such an understanding can only come from high-level simulations. Here, we present the first predictions about the structure of such a catalyst, tartaric acid on a copper support, over the whole phase space of temperature and coverage. Interestingly, we find that molecular vibrations play a key role in the ensuing ordered structures, and that tuning the fabrication temperature should allow for a wide range of molecular separations, which can be targeted at specific molecules and reactions in chiral heterogeneous catalysis.

Les informations fournies dans la section « A propos du livre » peuvent faire référence à une autre édition de ce titre.

Éditeur
VDM Verlag Dr. Müller
Date d'édition
2010
Langue
anglais
ISBN 10 
3639236297
ISBN 13 
9783639236293
Reliure
Broché
Nombre de pages
196
Coordonnées du fabricant
non disponible
Personne responsable
non disponible