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Water Behavior in Hydrophobic Porous Materials - Fleys Matthieu
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2008, ISBN: 9783639091427

ID: 178376685

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. The full flexibility of water molecules and the zeolite framework was considered. The results show that the behavior of water is more complex in silicalite than in DAY. Three different activation energies for water diffusion were obtained in silicalite in the range 250-600 K compared to two for DAY. The values of these activation energies are discussed in detail and are related to the strength of hydrogen bonds and the zeolite structure. 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. Comparison between Silicalite and DealuminatedZeolite Y by Molecular Dynamic Simulations Bücher > Fremdsprachige Bücher > Englische Bücher Taschenbuch 01.10.2008, VDM, .200

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Water Behavior in Hydrophobic Porous Materials - Comparison between Silicalite and DealuminatedZeolite Y by Molecular Dynamic Simulations
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Water Behavior in Hydrophobic Porous Materials - Comparison between Silicalite and DealuminatedZeolite Y by Molecular Dynamic Simulations - Taschenbuch

2008, ISBN: 9783639091427

[ED: Taschenbuch / Paperback], [PU: VDM Verlag Dr. Müller], The behavior of water in silicalite and dealuminatedzeolite Y (DAY), two highly hydrophobic zeolites,was investigated at different temperatures in therange 100-600 K by molecular dynamics simulationsusing the Compass forcefield. The full flexibilityof water molecules and the zeolite framework wasconsidered. The results show that the behavior ofwater is more complex in silicalite than in DAY.Three different activation energies for waterdiffusion were obtained in silicalite in the range250-600 K compared to two for DAY. The values ofthese activation energies are discussed in detailand are related to the strength of hydrogen bondsand the zeolite structure. From the radialdistribution functions (RDFs), it is shown thatwater mostly exists in the gas phase at roomtemperature in silicalite, whereas liquid-like wateris observed in DAY. The self-diffusion coefficientsof water and the RDFs were obtained as functions oftemperature in order to explain the differentbehaviors of water in the two all-silica zeolites.The influence of loading on the self-diffusioncoefficients also was investigated for both crystals., [SC: 0.00], Neuware, gewerbliches Angebot

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Water Behavior in Hydrophobic Porous Materials - Matthieu Fleys
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Water Behavior in Hydrophobic Porous Materials - neues Buch

ISBN: 9783639091427

ID: a7f9faacd1a5d5ff2bb3d9daefed1be5

The behavior of water in silicalite and dealuminatedzeolite Y (DAY), two highly hydrophobic zeolites,was investigated at different temperatures in therange 100-600 K by molecular dynamics simulationsusing the Compass forcefield. The full flexibilityof water molecules and the zeolite framework wasconsidered. The results show that the behavior ofwater is more complex in silicalite than in DAY.Three different activation energies for waterdiffusion were obtained in silicalite in the range250-600 K compared to two for DAY. The values ofthese activation energies are discussed in detailand are related to the strength of hydrogen bondsand the zeolite structure. From the radialdistribution functions (RDFs), it is shown thatwater mostly exists in the gas phase at roomtemperature in silicalite, whereas liquid-like wateris observed in DAY. The self-diffusion coefficientsof water and the RDFs were obtained as functions oftemperature in order to explain the differentbehaviors of water in the two all-silica zeolites.The influence of loading on the self-diffusioncoefficients also was investigated for both crystals. Bücher / Naturwissenschaften, Medizin, Informatik & Technik / Chemie / Physikalische Chemie, [PU: VDM Verlag Dr. Müller, Saarbrücken]

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Water Behavior in Hydrophobic Porous Materials - Matthieu Fleys
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Water Behavior in Hydrophobic Porous Materials - Taschenbuch

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Softcover, PLEASE NOTE, WE DO NOT SHIP TO DENMARK. New Book. Shipped from UK in 4 to 14 days. Established seller since 2000. Please note we cannot offer an expedited shipping service from the UK., [PU: VDM Verlag]

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Water Behavior in Hydrophobic Porous Materials - Matthieu Fleys
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Water Behavior in Hydrophobic Porous Materials - Taschenbuch

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Water Behavior in Hydrophobic Porous Materials
Autor:

Fleys Matthieu

Titel:

Water Behavior in Hydrophobic Porous Materials

ISBN-Nummer:

9783639091427

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. The full flexibility of water molecules and the zeolite framework was considered. The results show that the behavior of water is more complex in silicalite than in DAY. Three different activation energies for water diffusion were obtained in silicalite in the range 250-600 K compared to two for DAY. The values of these activation energies are discussed in detail and are related to the strength of hydrogen bonds and the zeolite structure. 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.

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EAN (ISBN-13): 9783639091427
ISBN (ISBN-10): 3639091426
Taschenbuch
Erscheinungsjahr: 2008
Herausgeber: VDM Verlag
60 Seiten
Gewicht: 0,106 kg
Sprache: eng/Englisch

Buch in der Datenbank seit 22.06.2009 23:27:46
Buch zuletzt gefunden am 08.11.2016 11:30:57
ISBN/EAN: 9783639091427

ISBN - alternative Schreibweisen:
3-639-09142-6, 978-3-639-09142-7

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