Simulation studies of the structure and energetics of sorbed molecules in high-silica zeolites. 1. Hydrocarbons (original) (raw)

Simulation of adsorption and diffusion of hydrocarbons in zeolites

Guy Verbist

Faraday Discussions, 1997

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On the Adsorption of Gaseous Mixtures of Hydrocarbons on High Silica Zeolites

Giorgio Gatti

The Journal of Physical Chemistry C, 2017

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Molecular Simulations of Zeolites: Adsorption, Diffusion, and Shape Selectivity

Berend Smit

Chemical Reviews, 2008

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Modeling of Adsorption Properties of Zeolites: Correlation with the Structure

Annick Goursot

The Journal of Physical Chemistry B, 1997

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A computational study of CO2, N2, and CH4 adsorption in zeolites

S. Calero

Adsorption, 2007

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Adsorption of unsaturated hydrocarbons on zeolites: the effects of the zeolite framework on adsorption properties of ethylene

Jumras Limtrakul

Chemical Physics Letters, 2001

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Adsorption energy surfaces in faujasite type zeolites

Frederik Tielens

Chemical Physics Letters, 2002

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External Surface Adsorption on Silicalite-1 Zeolite Studied by Molecular Simulation

Signe Kjelstrup

The Journal of Physical Chemistry C, 2011

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Influence of Pore Dimension and Sorption Configuration on the Heat of Sorption of Hexane on Monodimensional Siliceous Zeolites

german sastre

Journal of Physical Chemistry B, 2005

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Evaluation of confinement effects in zeolites under Henry's adsorption regime

Joan Llorens

Applied Surface Science, 2010

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Adsorption in zeolites: intermolecular interactions and computer simulation

Roland Pellenq

Advances in Colloid and Interface Science, 1998

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Alkanes in Zeolites—Molecular Simulations, Empirical Isotherms, Mixtures

Frerich Keil

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Atomistic Simulations of CO 2 and N 2 Adsorption in Silica Zeolites: The Impact of Pore Size and Shape †

Demet Akten

The Journal of Physical Chemistry B, 2002

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Molecular simulation of adsorption of alkanes in sodium MOR-type zeolites using a new force field

Berend Smit

Physical Chemistry Chemical Physics, 2006

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Molecular simulations of adsorption isotherms of small alkanes in FER-, TON-, MTW- and DON-type zeolites

Berend Smit

Microporous and Mesoporous Materials, 2004

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Relationships between the structure of a zeolite and its adsorption properties

Annick Goursot

Surface Science, 1998

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Computer simulations of the energetics and siting of n-alkanes in zeolites

Berend Smit

The Journal of Physical Chemistry, 1994

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Adsorption and Diffusion in Zeolites

soleyman ramezani

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Simulating the adsorption isotherms of methane, ethane, and propane in the zeolite silicalite

Berend Smit

The Journal of Physical Chemistry, 1995

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Influence of Zeolite Surface in the Sorption of Methane from Molecular Dynamics

Aldo F. Combariza

The Journal of Physical Chemistry C, 2011

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Development of a Transferable Guest−Host Force Field for Adsorption of Hydrocarbons in Zeolites. II. Prediction of Alkenes Adsorption and Alkane/Alkene Selectivity in Silicalite

Philippe Ungerer

The Journal of Physical Chemistry B, 2004

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Evaluation of a New Force Field for Describing the Adsorption Behavior of Alkanes in Various Pure Silica Zeolites

Berend Smit

The Journal of Physical Chemistry B, 2006

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Applications of molecular simulations for separation and adsorption in zeolites

Huu Doan

Microporous and Mesoporous Materials, 2017

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Adsorption of volatile organic compounds in pure silica CHA, ∗BEA, MFI and STT-type zeolites

Irena Deroche

Microporous and Mesoporous Materials, 2013

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Use of a New Size-Weighted Combining Rule to Predict Adsorption in Siliceous Zeolites

Lucienne Romanielo

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Quaternary, ternary, binary, and pure component sorption on zeolites. 2. Light alkanes on Linde 5A and 13X zeolites at moderate to high pressures

Abdul Rehman

Industrial & engineering …, 1990

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Molecular simulation and adsorption studies of n-hexane in ZSM-11 zeolites

Enrique Lomba

Microporous and Mesoporous Materials, 2011

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Sorption-diffusion in molecular sieves II. Aromatics in Y and ZSM-5 zeolites

carlo felice viscardi

Journal of Catalysis, 1986

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Sorption and diffusion of light hydrocarbons on Na-Y zeolites

Simonetta Palmas

Journal of Chemical and Engineering Data, 1991

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Computational studies of water adsorption in zeolites

Stan Zygmunt

Studies in Surface Science and Catalysis, 1995

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The adsorption of saturated and unsaturated hydrocarbons on nanostructured zeolites (H-MOR and H-FAU): An ONIOM study

Bundet Boekfa

Journal of Molecular Catalysis A-chemical, 2007

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Adsorption Equilibria of CO 2 , CH 4 , N 2 , O 2 , and Ar on High Silica Zeolites

Shuguang Deng

Journal of Chemical & Engineering Data, 2011

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