Optimal Binding Site of a Methane Molecule on the Silanol Covered (010) Surface of Silicalite-1: ONIOM Calculations-Reference-Cited by-同舟云学术

Optimal Binding Site of a Methane Molecule on the Silanol Covered (010) Surface of Silicalite-1: ONIOM Calculations

Published:2006-05-26 Issue:24 Volume:110 Page:11932-11935
ISSN:1520-6106
Container-title:The Journal of Physical Chemistry B
language:en
Short-container-title:J. Phys. Chem. B

Author:

Remsungnen T.¹,Kormilets V.¹,Loisruangsin A.¹,Schüring A.¹,Fritzsche S.¹,Haberlandt R.¹,Hannongbua S.¹

Affiliation:

1. Department of Mathematics, Faculty of Science, Khon Kaen University, Khon Kaen 40002, Thailand, Department of Molecular Dynamics/Computer Simulation, Faculty of Physics and Geosciences, Institute for Theoretical Physics (ITP), University of Leipzig, Augustusplatz 10-11, 04109 Leipzig, Germany, and Department of Chemistry, Faculty of Science, Chulalongkorn University, Bangkok 10330, Thailand

Publisher

American Chemical Society (ACS)

Subject

Materials Chemistry,Surfaces, Coatings and Films,Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jp0621326

Reference35 articles.

1. Molecular dynamics simulation of iso- and n-butane permeations through a ZSM-5 type silicalite membrane

2. Computer Modeling Study of Interaction of Acetonitrile with Hydroxyl Groups of HY Zeolite

3. Dual Ensemble Monte Carlo Simulation of Pervaporation of an Ethanol/Water Binary Mixture in Silicalite Membrane Based on a Lennard-Jones Interaction Model

4. A study of the external and internal sites of MFI-type zeolitic materials through the FT-IR investigation of the adsorption of nitriles

5. Kinetics of Adsorption ofn-butane on an Aggregate of Silicalite by Transient Non-equilibrium Molecular Dynamics

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1. Molecular dynamics study of sorbate diffusion in a simple porous membrane containing microporous nanocrystals and mesopores;Chemical Physics Letters;2009-09

2. The Permeation of Methane Molecules through Silicalite-1 Surfaces;The Journal of Physical Chemistry A;2009-02-10

3. Hybrid QM/MM calculations on the structure and electronic properties of hydrated RNA base pair;Journal of Molecular Structure: THEOCHEM;2008-04