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 …
Water based adsorption thermal battery: Sorption mechanisms and applications
Z Zeng, B Zhao, R Wang - Energy Storage Materials, 2023 - Elsevier
Adsorption thermal storage, which can store heat like a battery, reserve it when it is
unneeded and release thermal energy on users' demands, has been acknowledged as a …
unneeded and release thermal energy on users' demands, has been acknowledged as a …
In silico screening of carbon-capture materials
One of the main bottlenecks to deploying large-scale carbon dioxide capture and storage
(CCS) in power plants is the energy required to separate the CO2 from flue gas. For …
(CCS) in power plants is the energy required to separate the CO2 from flue gas. For …
In silico screening of metal–organic frameworks in separation applications
R Krishna, JM van Baten - Physical Chemistry Chemical Physics, 2011 - pubs.rsc.org
Porous materials such as metal–organic frameworks (MOFs) and zeolitic imidazolate
frameworks (ZIFs) offer considerable potential for separating a variety of mixtures such as …
frameworks (ZIFs) offer considerable potential for separating a variety of mixtures such as …
Molecular dynamics simulation to explore the synergistic inhibition effect of kinetic and thermodynamic hydrate inhibitors
Z Li, Y Zhang, Y Shen, L Cheng, B Liu, K Yan, G Chen… - Energy, 2022 - Elsevier
The combined injection of kinetic and thermodynamic hydrate inhibitors (KHIs and THIs) is
considered as a promising method to prevent the blockage of oil and gas pipelines caused …
considered as a promising method to prevent the blockage of oil and gas pipelines caused …
Molecular Simulation Studies of Separation of CO2/N2, CO2/CH4, and CH4/N2 by ZIFs
B Liu, B Smit - The Journal of Physical Chemistry C, 2010 - ACS Publications
In this work, molecular simulations were performed to evaluate the separation performance
of two typical zeolitic imidazolate frameworks (ZIFs), ZIF-68 and ZIF-69, for CO2/N2 …
of two typical zeolitic imidazolate frameworks (ZIFs), ZIF-68 and ZIF-69, for CO2/N2 …
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 …
Comparative Molecular Simulation Study of CO2/N2 and CH4/N2 Separation in Zeolites and Metal−Organic Frameworks
B Liu, B Smit - Langmuir, 2009 - ACS Publications
In this work, a systematic molecular simulation study was performed to compare the
separation of CO2/N2 and CH4/N2 mixtures in two different classes of nanoporous …
separation of CO2/N2 and CH4/N2 mixtures in two different classes of nanoporous …
Transferable force field for carbon dioxide adsorption in zeolites
We have developed a complete force field that accurately reproduces the adsorption
properties of carbon dioxide in a variety of zeolites with different topologies and …
properties of carbon dioxide in a variety of zeolites with different topologies and …
A comparison of the CO2 capture characteristics of zeolites and metal–organic frameworks
R Krishna, JM van Baten - Separation and Purification Technology, 2012 - Elsevier
Considerable progress has been made in recent years on the development of novel
adsorbents for CO2 capture. Pressure swing adsorption (PSA), using a packed bed of …
adsorbents for CO2 capture. Pressure swing adsorption (PSA), using a packed bed of …