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Molecular simulations of zeolites: adsorption, diffusion, and shape selectivity
B Smit, TLM Maesen - Chemical reviews, 2008 - ACS Publications
Zeolites are intriguing materials. The basic building blocks are corner sharing TO4 units,
where the T-atoms usually refer to Si, Al, or in some cases also P. These tetrahedrals can …
where the T-atoms usually refer to Si, Al, or in some cases also P. These tetrahedrals can …
Zeolite based films, membranes and membrane reactors: Progress and prospects
EE McLeary, JC Jansen, F Kapteijn - Microporous and mesoporous …, 2006 - Elsevier
The integration of reaction and separation in catalytic membrane reactors has received
increasing attention during the past 30 years. The combination promises to deliver more …
increasing attention during the past 30 years. The combination promises to deliver more …
[كتاب][B] Molecular modelling: principles and applications
AR Leach - 2001 - books.google.com
This book provides a detailed description of the techniques employed in molecular modeling
and computational chemistry. The first part of the book covers the two major methods used to …
and computational chemistry. The first part of the book covers the two major methods used to …
[كتاب][B] Structured catalysts and reactors
A Cybulski, JA Moulijn - 2005 - taylorfrancis.com
Interest in structured catalysts is steadily increasing due to the already proven, as well as
potential, advantages of these catalysts. Updating the comprehensive coverage of the first …
potential, advantages of these catalysts. Updating the comprehensive coverage of the first …
Comparison of the behavior of metal–organic frameworks and zeolites for hydrocarbon separations
D Peralta, G Chaplais, A Simon-Masseron… - Journal of the …, 2012 - ACS Publications
The objective of this work was to study the adsorption and separation of the most important
families of hydrocarbon compounds on metal–organic frameworks (MOFs), in comparison …
families of hydrocarbon compounds on metal–organic frameworks (MOFs), in comparison …
Molecular simulations of adsorption isotherms for linear and branched alkanes and their mixtures in silicalite
The configurational-bias Monte Carlo (CBMC) technique has been used for computing the
adsorption isotherms for linear and branched 2-methylalkanes on silicalite. The carbon …
adsorption isotherms for linear and branched 2-methylalkanes on silicalite. The carbon …
Describing the diffusion of guest molecules inside porous structures
R Krishna - The Journal of Physical Chemistry C, 2009 - ACS Publications
The design and development of many emerging separation and catalytic process
technologies require a proper quantitative description of diffusion of mixtures of guest …
technologies require a proper quantitative description of diffusion of mixtures of guest …
United atom force field for alkanes in nanoporous materials
D Dubbeldam, S Calero, TJH Vlugt… - The Journal of …, 2004 - ACS Publications
A novel united atom force field affords accurate and quantitative reproduction of the
adsorption properties of linear and branched alkanes in nanoporous framework structures …
adsorption properties of linear and branched alkanes in nanoporous framework structures …
Modeling of diffusion in zeolites
FJ Keil, R Krishna, MO Coppens - Reviews in Chemical Engineering, 2000 - degruyter.com
Diffusion of adsorbed molecules in zeolites plays an important role in the use of zeolites as
adsorbents in separation processes and in shape-selective catalysis. Computational …
adsorbents in separation processes and in shape-selective catalysis. Computational …
Influence of framework flexibility on the adsorption properties of hydrocarbons in the zeolite silicalite
TJH Vlugt, M Schenk - The Journal of Physical Chemistry B, 2002 - ACS Publications
Computer simulations of the adsorption of hydrocarbons in zeolites are usually performed
using rigid zeolite frameworks. This allows for the use of grid interpolation techniques to …
using rigid zeolite frameworks. This allows for the use of grid interpolation techniques to …