Simulation of chiral ordering process by Monte Carlo methods: A first-principles statistical mechanics study - Softcover
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.
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Simulation of chiral ordering process by Monte Carlo methods
Published by
VDM Verlag Dr. Müller, 2010
ISBN 10: 3639236297
ISBN 13: 9783639236293
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Kartoniert / Broschiert. Condition: New. Dieser Artikel ist ein Print on Demand Artikel und wird nach Ihrer Bestellung fuer Sie gedruckt. Autor/Autorin: Ayissi SergeYoung scientist currently doing research at Western University (London,CA). He has worked for Werner Hofer (Liverpool, UK) and John Polanyi, Nobel laureate of Chemistry (Toronto, CA). Serge has theoretically shown why or. Seller Inventory # 4969747
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Simulation of chiral ordering process by Monte Carlo methods
Published by
VDM Verlag Dr. Mueller Aktiengesellschaft & Co. KG, 2010
ISBN 10: 3639236297
ISBN 13: 9783639236293
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Simulation of chiral ordering process by Monte Carlo methods
Published by
VDM Verlag Dr. Mueller Aktiengesellschaft & Co. KG, 2010
ISBN 10: 3639236297
ISBN 13: 9783639236293
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Softcover
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Condition: New. Print on Demand pp. 196 2:B&W 6 x 9 in or 229 x 152 mm Perfect Bound on Creme w/Gloss Lam. Seller Inventory # 131803946
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Simulation of chiral ordering process by Monte Carlo methods
Published by
VDM Verlag Dr. Mueller Aktiengesellschaft & Co. KG, 2010
ISBN 10: 3639236297
ISBN 13: 9783639236293
New
Softcover
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Simulation of chiral ordering process by Monte Carlo methods | A first-principles statistical mechanics study
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Taschenbuch. Condition: Neu. Simulation of chiral ordering process by Monte Carlo methods | A first-principles statistical mechanics study | Serge Ayissi | Taschenbuch | Englisch | VDM Verlag Dr. Müller | EAN 9783639236293 | Verantwortliche Person für die EU: preigu GmbH & Co. KG, Lengericher Landstr. 19, 49078 Osnabrück, mail[at]preigu[dot]de | Anbieter: preigu. Seller Inventory # 101305943
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Simulation of chiral ordering process by Monte Carlo methods : A first-principles statistical mechanics study
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Taschenbuch. Condition: Neu. nach der Bestellung gedruckt Neuware - Printed after ordering - 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. Seller Inventory # 9783639236293