Development of computational methodologies for metal–organic frameworks and their application in gas separations

Q Yang, D Liu, C Zhong, JR Li - Chemical Reviews, 2013 - ACS Publications
Under the impetus of some breakthrough studies, 1− 6 associated research on metal−
organic frameworks (MOFs) has rapidly developed into one of the highly unique areas in …

Transport of shale gas in microporous/nanoporous media: molecular to pore-scale simulations

H Yu, HY Xu, JC Fan, YB Zhu, FC Wang, HA Wu - Energy & Fuels, 2020 - ACS Publications
As the typical unconventional reservoir, shale gas is believed to be the most promising
alternative for the conventional resources in future energy patterns, attracting more and …

Phase separation in confined systems

LD Gelb, KE Gubbins, R Radhakrishnan… - Reports on Progress …, 1999 - iopscience.iop.org
We review the current state of knowledge of phase separation and phase equilibria in
porous materials. Our emphasis is on fundamental studies of simple fluids (composed of …

Tailored porous materials

TJ Barton, LM Bull, WG Klemperer, DA Loy… - Chemistry of …, 1999 - ACS Publications
Tailoring of porous materials involves not only chemical synthetic techniques for tailoring
microscopic properties such as pore size, pore shape, pore connectivity, and pore surface …

Characterization of porous glasses: Simulation models, adsorption isotherms, and the Brunauer− Emmett− Teller analysis method

LD Gelb, KE Gubbins - Langmuir, 1998 - ACS Publications
We have developed a realistic model for studying adsorption in porous glasses which
reproduces the complex structure of these materials. The model porous material is …

[图书][B] Chemistry & Physics Of Carbon: Volume 29

LR Radovic - 2004 - taylorfrancis.com
The latest addition to this lauded series, this reference collects pioneering research on the
chemistry and physics of carbon surfaces and the structural properties of carbons. Written by …

Small-molecule gas sorption and diffusion in coal: Molecular simulation

H Hu, X Li, Z Fang, N Wei, Q Li - Energy, 2010 - Elsevier
Injections of carbon dioxide (CO2) into unmineable coalbeds can both enhance coalbed
methane recovery (ECBM), a high-efficiency energy, and realize underground storage of …

Enhanced CO2 capture in partially interpenetrated MOFs: synergistic effects from functional group, pore size, and steric-hindrance

S Liu, M Wang, S Wei, S Liu, Z Wang, CML Wu… - Journal of Colloid and …, 2023 - Elsevier
Excessive CO 2 emissions have contributed to global environmental issues, driving the
development of CO 2 capture adsorbents. Among various candidates, metal–organic …

Water adsorption in carbon-slit nanopores

A Striolo, AA Chialvo, PT Cummings, KE Gubbins - Langmuir, 2003 - ACS Publications
With the use of the grand canonical Monte Carlo simulation, water adsorption isotherms
were determined for SPC/E water in slit-shaped graphitic nanopores at 298 K. The pore …

Modeling structural morphology of microporous carbons by reverse Monte Carlo

KT Thomson, KE Gubbins - Langmuir, 2000 - ACS Publications
We present a realistic model of carbon pore morphologies based on molecular simulation.
Reverse Monte Carlo (RMC) techniques are used to generate model carbon structures …