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 Comparison between Silicalite and Dealuminated Zeolite Y by Molecular Dynamic Simulations Water Behavior in Hydrophobic Porous Materials.
Наименование:

Comparison between Silicalite and Dealuminated Zeolite Y by Molecular Dynamic Simulations Water Behavior in Hydrophobic Porous Materials.

автор Matthieu F. издательство Книга по Требованию География
Cтраниц 60        мягкая обложка       
Аннотация:The full flexibility of water molecules and the zeolite framework was considered. Three different activation energies for water diffusion were obtained in silicalite in the range 250-600 K compared to two for DAY. The results show that the behavior of water is more complex in silicalite than in DAY. From the radial distribution functions (RDFs), it is shown that water mostly exists in the gas phase at room temperature in silicalite, whereas liquid-like water is observed in DAY. The self-diffusion coefficients of water and the RDFs were obtained as functions of temperature in order to explain the different behaviors of water in the two all-silica zeolites. The influence of loading on the self-diffusion coefficients also was investigated for both crystals. The values of these activation energies are discussed in detail and are related to the strength of hydrogen bonds and the zeolite structure. The behavior of water in silicalite and dealuminated zeolite Y (DAY), two highly hydrophobic zeolites, was investigated at different temperatures in the range 100-600 K by molecular dynamics simulations using the Compass forcefield.
Автор: Matthieu F.
Издательство: Книга по Требованию
Год:2008
Цена:
2007 руб
Нет в наличии
Поиск: Comparison between Silicalite and Dealuminated Zeolite Y by Molecular Dynamic Simulations Water Behavior in Hydrophobic Porous Materials.
НОВЫЙ ГОД СИМВОЛ 2013 ГОДАУКРАШЕНИЯ
КАРНАВАЛ НА НОВЫЙ ГОД РАСПРОДАЖА
Ортомолекулярная медицина Orthomol Устрание причин заболеваний. Ортомоль это новый метод для лечения и профилактики болезней. Orthomol - ортомолекулярная медицина.
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