Self-diffusion of n-alkanes in silicalite using molecular dynamics simulation: A comparison between rigid and flexible frameworks

Leroy, Frédéric; Rousseau, Bernard; Fuchs, Alain H.

doi:10.1039/b310273d

Cited by 100 publications

(101 citation statements)

References 53 publications

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“…Recent MD simulations are in much better agreement with experiment [30]. The trend found by a hierarchical simulation based on Brownian motion and transition state theory [26] is in better agreement with the QENS values, especially considering the new value obtained for C 8 in silicalite.…”

Section: Alkanes In Mfisupporting

confidence: 71%

Intracrystalline Diffusion in Zeolites Studied by Neutron Scattering Techniques

Jobic

Méthivier

2005

Oil & Gas Science and Technology - Rev. IFP

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Résumé -Étude de la diffusion intracristalline dans les zéolithes par diffusion des neutrons -Les techniques de diffusion neutronique permettent d'étudier les différents mouvements des molécules adsorbées dans les zéolithes : vibrations, rotations et translation. En utilisant différents instruments, il est maintenant possible de mesurer des coefficients de diffusion dans la gamme 10 -7 -10 -14 m 2 s -1 . En outre, la diffusion incohérente, provenant de molécules hydrogénées, donne accès à l'auto-diffusion ; alors que la diffusion cohérente, en utilisant des molécules deutérées, permet d'obtenir le coefficient de diffusion de transport. Plusieurs applications des méthodes neutroniques sont décrites dans cette revue. Elles sont illustrées par différents exemples : xylènes dans des zéolithes de type X, alcanes dans des zéolithes de type MFI, n-alcanes dans la 5A, et eau dans des zéolithes de type A et X. Abstract -Intracrystalline Diffusion in Zeolites Studied by Neutron Scattering Techniques Synchrotron and Neutron Solutions to Oil Industry ProblemsUtilisation des grands instruments analytiques dans l'industrie pétrolière

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Section: Alkanes In Mfisupporting

confidence: 71%

Intracrystalline Diffusion in Zeolites Studied by Neutron Scattering Techniques

Jobic

Méthivier

2005

Oil & Gas Science and Technology - Rev. IFP

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“…2. 35,47,49,50 The measured values of D s for the QENS experiments were found to be in very close agreement with hierarchical simulations. For example, the difference in D s between simulation and experiment for decane is less than a factor of two, particularly close considering the experimental errors of the QENS values (30% from C 8 to C 12 and 50% for C 14 and C 16 ) and the error associated with the coarse-graining procedures of the simulations.…”

Section: N-alkane Diffusion In Silicalite-1 and Na-zsm-5supporting

confidence: 71%

“…[30][31][32][33] A significant amount of recent work, both theoretical and experimental, has been carried out studying the diffusion of hydrocarbons in the MFI zeolite structure, [34][35][36][37][38][39][40][41][42][43][44][45] which is the framework type of the industrially important ZSM-5 and its siliceous analogue, silicalite-1. With these applications in mind, we will discuss studies where QENS (particularly in combination with MD simulations) has gained important insights into straight chain and branched hydrocarbon dynamics in MFI zeolites.…”

Section: Hydrocarbon Behaviour In Mfi Zeolite Catalystsmentioning

confidence: 99%

Neutron spectroscopy as a tool in catalytic science

2017

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Catalytic science currently has access to a range of advanced experimental methods for the study of molecular behaviour in chemical processes. Neutron spectroscopy, however, is uniquely placed to gain detailed insight into such systems, particularly through techniques such as vibrational spectroscopy with neutrons (INS) which gives access to vibrational modes unavailable to conventional spectroscopy techniques, and quasielastic neutron scattering (QENS) which studies molecular motion on a range of timescales. The present article illustrates the role of these techniques in advancing the field of catalysis. We first provide a brief introduction to the basic principles of the techniques, and then discuss their use in the study of three key catalytic systems: the behaviour of hydrocarbons confined in zeolite catalysts; the methanol-to-hydrocarbons process; and methane reforming. We demonstrate the importance of neutron spectroscopy in understanding established catalytic processes, but also consider its role in the design of future catalytic systems.

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“…12,31,32 This model considers only interactions between nearest neighbors and is, hence, computationally very efficient. In fact, two simple harmonic potentials make up the whole sum of potential energy terms of the host system; one modeling Si-O bond stretch and one (Urey-Bradley term) for Si-O/O-Si-O bond angle coupling:…”

Section: Methodsmentioning

confidence: 99%

In-Depth Study of the Influence of Host−Framework Flexibility on the Diffusion of Small Gas Molecules in One-Dimensional Zeolitic Pore Systems

et al. 2007

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Molecular-dynamics simulations are performed to understand the role of host-framework flexibility on the diffusion of methane molecules in the one-dimensional pores of AFI-, LTL-, and MTW-type zeolites. In particular, the impact of the choice of the host model is studied. Dynamically corrected Transition State Theory is used to provide insights into the diffusion mechanism on a molecular level. Free-energy barriers and dynamical correction factors can change significantly by introducing lattice flexibility. In order to understand the phenomenon of free-energy barriers reduction, we investigate the motion of the window atoms. The influence that host-framework flexibility exerts on gas diffusion in zeolites is, generally, a complex function of material, host model, and loading such that transferability of conclusions from one zeolite to the other is not guaranteed.

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Self-diffusion of n-alkanes in silicalite using molecular dynamics simulation: A comparison between rigid and flexible frameworks

Cited by 100 publications

References 53 publications

Intracrystalline Diffusion in Zeolites Studied by Neutron Scattering Techniques

Intracrystalline Diffusion in Zeolites Studied by Neutron Scattering Techniques

Neutron spectroscopy as a tool in catalytic science

In-Depth Study of the Influence of Host−Framework Flexibility on the Diffusion of Small Gas Molecules in One-Dimensional Zeolitic Pore Systems

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