Zalfa NOUR ModÃ©lisation de l'adsorption des molÃ©cules Ã fort ...

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CHAPITRE 6. EVALUATION DES PROPRIETES D’ADSORPTION DES FAUJASITESNaX et NaY VIS-A-VIS DU CO : SIMULATIONS MONTE CARLO DANS L’ENSEMBLEGRAND CANONIQUEPuis par la suite passer à l’étude de la dynamique du phénomène d’adsorption, ce qui nouspermettra d’extraire les coefficients de diffusion de CO dans NaY et NaX. Une fois l’étape degaz simples validée, on pourra combiner nos champs de force avec ceux de CO 2 ou d’un autregaz pour traiter les processus de co-adsorption.228
Références bibliographiques1. Park, E. D.; Lee, D.; Lee, H. C., Recent progress in selective CO removal in a H2-richstream. Catal. Today FIELD Full Journal Title:Catalysis Today 2009, 139, (4), 280-290.2. Echigo, M.; Shinke, N.; Takami, S.; Tabata, T., Performance of a natural gas fuelprocessor for residential PEFC system using a novel CO preferential oxidation catalyst. J.Power Sources FIELD Full Journal Title:Journal of Power Sources 2004, 132, (1-2), 29-35.3. Kim, Y. H.; Park, E. D.; Lee, H. C.; Lee, D.; Lee, K. H., Preferential CO oxidationover supported noble metal catalysts. Catal. Today FIELD Full Journal Title:Catalysis Today2009, 146, (1-2), 253-259.4. Li, Z.; Mi, W.; Gong, J.; Lu, Z.; Xu, L.; Su, Q., CO removal by two-stage methanationfor polymer electrolyte fuel cell. J. Nat. Gas Chem. FIELD Full Journal Title:Journal ofNatural Gas Chemistry 2008, 17, (4), 359-364.5. Majlan, E. H.; Daud, W. R. W.; Iyuke, S. E.; Mohamad, A. B.; Kadhum, A. A. H.;Mohammad, A. W.; Takriff, M. S.; Bahaman, N., Hydrogen purification using compactpressure swing adsorption system for fuel cell. Int. J. Hydrogen Energy FIELD Full JournalTitle:International Journal of Hydrogen Energy 2009, 34, (6), 2771-2777.6. Ghoufi, A.; Maurin, G., Hybrid Monte Carlo Simulations Combined with a PhaseMixture Model to Predict the Structural Transitions of a Porous Metal-Organic FrameworkMaterial upon Adsorption of Guest Molecules. J. Phys. Chem. C FIELD Full JournalTitle:Journal of Physical Chemistry C 114, (14), 6496-6502.7. Maurin, G.; Llewellyn, P. L.; Bell, R. G., Adsorption Mechanism of Carbon Dioxidein Faujasites: Grand Canonical Monte Carlo Simulations and MicrocalorimetryMeasurements. J. Phys. Chem. B 2005, 109, (33), 16084-16091.8. Plant, D. F.; Maurin, G.; Deroche, I.; Llewellyn, P. L., Investigation of CO2adsorption in Faujasite systems: Grand Canonical Monte Carlo and molecular dynamicssimulations based on a new derived Na+-CO2 force field. Microporous Mesoporous Mater.2007, 99, (1-2), 70-78.9. Wells, B. A.; Chaffee, A. L., Modeling gas separation in metal-organic frameworks.Adsorption FIELD Full Journal Title:Adsorption 17, (1), 255-264.10. Huang, Y.-f.; Ma, Z.-f.; Liu, X.-q.; Yao, H.-q., Monte Carlo simulation of CO2adsorption in FAU zeolites. Tianranqi Huagong FIELD Full Journal Title:TianranqiHuagong 35, (5), 34-38.11. Wang, H.; Qi, Y.; Liu, Y., Molecule simulation of CO2/CH4 adsorption andseparation in activated carbons. Yingyong Huagong FIELD Full Journal Title:YingyongHuagong 39, (9), 1366-1369.12. Zhou, J.-p.; Xian, X.-f.; Li, X.-h.; Jiang, D.-y.; Jiang, Y.-d., Molecular simulations ofthe competitive adsorption of carbon dioxide/methane in slit-shape pores. Meitan XuebaoFIELD Full Journal Title:Meitan Xuebao 35, (9), 1512-1517.13. Zhang, X.; Shao, X.; Wang, W.; Cao, D., Molecular modeling of selectivity of singlewalledcarbon nanotube and MCM-41 for separation of methane and carbon dioxide. Sep.Purif. Technol. FIELD Full Journal Title:Separation and Purification Technology 74, (3),280-287.14. Liu, Y.; Liu, D.; Yang, Q.; Zhong, C.; Mi, J., Comparative Study of SeparationPerformance of COFs and MOFs for CH4/CO2/H2 Mixtures. Ind. Eng. Chem. Res. FIELDFull Journal Title:Industrial & Engineering Chemistry Research 49, (6), 2902-2906.15. Fitch, A. N.; Jobic, H.; Renouprez, A., Localization of benzene in sodium-Y-zeolite bypowder neutron diffraction. J. Phys. Chem. 1986, 90, (7), 1311-18.229
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Je présente aussi ma reconnaissanc
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Cas de la NaY :....................
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INTRODUCTION GENERALELa nanotechnol
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INTRODUCTION GENERALEdifférents mo
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INTRODUCTION GENERALEcours de cette
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CHAPITRE 1. LES ZEOLITHES : PRESENT
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and Catalysis 1994, 84, (ZEOLITES A
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III.2.4 Implémentation d’une sim
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CHAPITRE 2. NOTIONS FONDAMENTALES S
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VI. ANNEXES .......................
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CHAPITRE 5. MODELISATION DFT DE L
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Tableau 5. Paramètres géométriqu
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Tableau 6. Paramètres géométriqu
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Page 177 and 178: CHAPITRE 5. MODELISATION DFT DE L
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