Simulation of chiral ordering process by Monte Carlo methods

Name: Simulation of chiral ordering process by Monte Carlo methods
Brand: VDM Verlag
SKU: 9783639236293
Price: 350.32 RON
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Autor: Serge Ayissi

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Editura: VDM Verlag

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Chiral heterogeneous catalysts are mostly fabricated from chiral molecules on a metal support. They...

Informații despre carte

Autor

Serge Ayissi

Limbă

engleză

Legare

Carte - Carte broșată

Publicat

2010

Pagini

196

EAN

9783639236293

ISBN

3639236297

Enbook ID

06831326

Editura

VDM Verlag

Greutate

295

Dimensiuni

152 x 229 x 11

Descriere completă

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.

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Simulation of chiral ordering process by Monte Carlo methods

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