Commensurate adsorption of hydrocarbons and alcohols in microporous metal organic frameworks

H Wu, Q Gong, DH Olson, J Li - Chemical Reviews, 2012 - ACS Publications
1.1. Background and History Commensurate adsorption is an interesting and important
phenomenon occurring during adsorption processes, where the molecular size and shape …

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 …

Diffusion in zeolites

J Kärger, S Vasenkov, SM Auerbach - Handbook of zeolite …, 2003 - taylorfrancis.com
The dynamic properties of adsorbed molecules play a central role in reactions and
separations that take place within the cavities of zeolites and other shape-selective …

[图书][B] Selective oxidation by heterogeneous catalysis

G Centi, F Cavani, F Trifirò - 2001 - Springer
Selective Oxidation by Heterogeneous Catalysis covers one of the major areas of industrial
petrochemical production, outlining open questions and new opportunities. It gives keys for …

Temperature and loading-dependent diffusion of light hydrocarbons in ZIF-8 as predicted through fully flexible molecular simulations

RJ Verploegh, S Nair, DS Sholl - Journal of the American …, 2015 - ACS Publications
Accurate and efficient predictions of hydrocarbon diffusivities in zeolitic imidazolate
frameworks (ZIFs) are challenging, due to the small pore size of materials such as ZIF-8 and …

Generation and reactions of organic radical cations in zeolites

H García, HD Roth - Chemical reviews, 2002 - ACS Publications
The structures and catalytic properties of zeolites have been intensively investigated as
prototypes of acidic industrial catalysts. 1-12 Zeolites were first introduced as catalysts for …

Mechanism and prediction of gas permeation through sub-nanometer graphene pores: comparison of theory and simulation

Z Yuan, A Govind Rajan, RP Misra, LW Drahushuk… - ACS …, 2017 - ACS Publications
Due to its atomic thickness, porous graphene with sub-nanometer pore sizes constitutes a
promising candidate for gas separation membranes that exhibit ultrahigh permeances …

[图书][B] Handbook of surfaces and interfaces of materials, five-volume set

HS Nalwa - 2001 - books.google.com
This handbook brings together, under a single cover, all aspects of the chemistry, physics,
and engineering of surfaces and interfaces of materials currently studied in academic and …

Structure and dynamics of zeolites investigated by molecular dynamics

P Demontis, GB Suffritti - Chemical Reviews, 1997 - ACS Publications
Among the materials which are of interest for chemical science and technology, zeolites are
oustanding for their special characteristics and multifarious and widespread uses. Their …

Design, parameterization, and implementation of atomic force fields for adsorption in nanoporous materials

D Dubbeldam, KS Walton, TJH Vlugt… - Advanced Theory and …, 2019 - Wiley Online Library
Molecular simulations are an excellent tool to study adsorption and diffusion in nanoporous
materials. Examples of nanoporous materials are zeolites, carbon nanotubes, clays, metal …