Theoretical investigations on the interaction of benzene with faujasite

Uytterhoeven, L; Dompas, D; Mortier, Wilfried

doi:10.1039/ft9928802753

Cited by 99 publications

(103 citation statements)

References 15 publications

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“…Si and Al atoms have been treated as undifferentiated T-atoms, and partial electrostatic charges have been allocated according to the prescription of Uytterhoven et al [35]. The experimentally observed selectivity (Fig.…”

Section: Binary Mixture Of N-hexane/benzene In Silicalite-1mentioning

confidence: 99%

“…Partial charges such as those proposed by Uytterhoven et al [35], Mortier et al [36] may be used. In zeolites, this method allows to treat Al and Si as T atoms with partial charges, which avoids to make explicit assumptions on the location of Al sites; -using a Vienna Ab initio Simulation Package (VASP) calculation to compute directly the electrostatic potential created by the framework atoms on each node of the grid [37].…”

Section: Calculation Of Electrostatic Interactionsmentioning

confidence: 99%

“…A simple prescription based on the Lorentz Berthelot combining rule [52] is used for the Lennard-Jones part. The electrostatic part of the energy is described by point charges on T-atoms, according to the prescription of Uytterhoven et al [35].…”

Section: Ethyl Mercaptan In Nax Faujasitementioning

confidence: 99%

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Molecular Simulation of Adsorption in Microporous Materials

Yiannourakou

Ungerer

LeBlanc

et al. 2013

Oil Gas Sci. Technol. – Rev. IFP Energies nouvelles

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Re´sume´-Mode´lisation mole´culaire de l'adsorption dans les solides microporeux -L'existence de logiciels industriels, la baisse du couˆt du calcul et la disponibilite´de champs de force e´prouve´s rendent la simulation mole´culaire de plus en plus attrayante pour les applications du domaine du ge´nie chimique. Nous pre´sentons ici plusieurs applications des techniques de simulation de Monte-Carlo, applique´es a`l'adsorption de fluides dans des solides microporeux (pores < 2 nm) comme les ze´olithes et des structures microporeuses a`base de carbone. L'adsorption a e´teḿ ode´lise´e par simulation dans l'ensemble Grand Canonique graˆce au logiciel MedeA Ò -GIBBS, en utilisant des grilles tridimensionnelles de valeurs pre´-calcule´es de l'e´nergie pour optimiser le temps calcul. MedeA Ò -GIBBS a aussi e´te´utilise´pour obtenir les potentiels chimiques ou les fugacite´s dans les phases fluides libres au moyen de l'ensemble Canonique (NVT) ou de l'ensemble isotherme-isobare (NPT). Les re´sultats de simulation ont e´te´compare´s avec des donne´es expe´rimentales d'isothermes d'adsorption de corps purs (gaz hydrocarbures, eau, aromatiques, e´thanethiol) dans plusieurs ze´olithes et a`plusieurs tempe´ratures. La coadsorption de me´langes (me´thane-e´thane, n-hexane-benze`ne) dans les ze´olithes a aussi e´te´e´tudie´e. Par exemple, l'inversion de se´lectivite´n-hexane/benze`ne entre la silicalite et les Na-faujasites est bien pre´dite avec des champs de force publie´s, et permettent de comprendre les me´canismes sousjacents. De meˆme, les isothermes d'adsorption des hydrocarbures le´gers et d'un mercaptan (e´thyl-thiol) sont bien de´crite. En ce qui concerne les adsorbants organiques (ke´roge`ne et charbons matures), des mode`les mole´culaires moyens ont e´te´construits en rendant compte des principaux traits connus de la structure chimique de ces mate´riaux. Par une simple relaxation ab ase de dynamique mole´culaire, nous avons pu obtenir des densite´s moyennes en bon accord avec les donne´es expe´rimentales disponibles, ce qui est tre`s encourageant. Nous avons aussi de´termine´les courbes isothermes d'exce`s d'adsorption en bon accord qualitatif avec celles re´cemment mesure´es sur des e´chantillons de charbon ou d'argiles en l'absence d'eau. Bien que pre´liminaires, ces re´sultats illustrent la puissance et la ge´ne´ralite´de la mode´lisation mole´culaire en vue de la compre´hension de syste`mes complexes dans des conditions ou`l'expe´rimentation est difficile.Abstract -Molecular Simulation of Adsorption in Microporous Materials -The development of industrial software, the decreasing cost of computing time, and the availability of well-tested Oil & Gas Science and Technology -Rev. IFP Energies nouvelles, Vol. 68 (2013), No. 6, pp. 977-994 Copyright Ó 2013, IFP Energies nouvelles DOI: 10.2516 forcefields make molecular simulation increasingly attractive for chemical engineers. We present here several applications of Monte-Carlo simulation techniques, applied to the adsorption of fluids in microporous solids such as...

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Section: Binary Mixture Of N-hexane/benzene In Silicalite-1mentioning

confidence: 99%

Section: Calculation Of Electrostatic Interactionsmentioning

confidence: 99%

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Molecular Simulation of Adsorption in Microporous Materials

Yiannourakou

Ungerer

LeBlanc

et al. 2013

Oil Gas Sci. Technol. – Rev. IFP Energies nouvelles

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“…An explicit account of the Si and Al atom locations in the model was found to have a rather weak effect on the extra-framework cation distributions. The partial electrostatic charges for the framework atoms were determined using the methods of Uytterhoeven et al (1992) as in previous studies (Beauvais et al 2004) ( Table 2). The cation distribution in faujasite is usually described as follows.…”

Section: Sodium Faujasite Modelmentioning

confidence: 99%

“…Translation and rotation moves allow, respectively, a displacement and a rotation of an entire molecule without changing its internal geometry. Flip (Marantzas and Theodorou 1998), re-growth and repetition (Vacatello et al 1980;Boyd 1989) moves were used to change the internal conformation and to displace a part of a molecule inside the zeolite pores.…”

Section: Adsorption Isothermmentioning

confidence: 99%

Adsorption of n-Alkanes in Faujasite Zeolites: Molecular Simulation Study and Experimental Measurements

Wender

Barreau

Lefebvre

et al. 2006

Adsorption Science & Technology

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An application of a previously developed force field for the adsorption of hydrocarbons onto silicalite (Pascual et al. 2003) to linear alkane/sodium faujasite systems is reported. In order to extend this force field from siliceous to cationic zeolites, it is proposed that account be taken of the polarization component of the zeolite-molecule interaction energy. A first-order polarization term is explicitly considered for this purpose, using standard molecular polarizabilities. Polarization appears to amount to 30-40% of the zeolite-alkane interaction energy as a consequence of the strong electric field created by the sodium cation distribution and the negatively charged framework.This approach is compared with the experimental adsorption isotherms of ethane, propane, n-octane and n-decane in NaY taken from the literature and with original measurements of n-butane isotherms in NaY obtained by thermogravimetric methods. Henry constants and heats of adsorption at zero coverage of n-alkanes (n = 6-10) have also been compared with experimental measurements. Although no specific parameter was invoked for extending the force field, general agreement between the simulation results and experiment was satisfactory. Cation redistribution upon alkane adsorption was not observed in these simulations.

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Solid‐acid Catalysts–General

Sheldon

Bekkum

2000

Fine Chemicals Through Heterogeneous Catalysis

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Theoretical investigations on the interaction of benzene with faujasite

Cited by 99 publications

References 15 publications

Molecular Simulation of Adsorption in Microporous Materials

Molecular Simulation of Adsorption in Microporous Materials

Adsorption of n-Alkanes in Faujasite Zeolites: Molecular Simulation Study and Experimental Measurements

Solid‐acid Catalysts–General

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