Recent progress and remaining challenges in post-combustion CO2 capture using metal-organic frameworks (MOFs)
The emissions of carbon dioxide (CO 2) and other greenhouse gases from rapidly growing
industries and households are of great concern. These emissions cause problems like …
industries and households are of great concern. These emissions cause problems like …
Trends in Solid Adsorbent Materials Development for CO2 Capture
A recent report from the United Nations has warned about the excessive CO2 emissions and
the necessity of making efforts to keep the increase in global temperature below 2° C …
the necessity of making efforts to keep the increase in global temperature below 2° C …
Effect of metal–organic framework (MOF) database selection on the assessment of gas storage and separation potentials of MOFs
Abstract Development of computation‐ready metal–organic framework databases (MOF
DBs) has accelerated high‐throughput computational screening (HTCS) of materials to …
DBs) has accelerated high‐throughput computational screening (HTCS) of materials to …
Multiscale Modeling of Physical Properties of Nanoporous Frameworks: Predicting Mechanical, Thermal, and Adsorption Behavior
A Hardiagon, FX Coudert - Accounts of Chemical Research, 2024 - ACS Publications
Conspectus Nanoporous frameworks are a large and diverse family of supramolecular
materials, whose chemical building units (organic, inorganic, or both) are assembled into a …
materials, whose chemical building units (organic, inorganic, or both) are assembled into a …
Database for CO2 Separation Performances of MOFs Based on Computational Materials Screening
Metal–organic frameworks (MOFs) are potential adsorbents for CO2 capture. Because
thousands of MOFs exist, computational studies become very useful in identifying the top …
thousands of MOFs exist, computational studies become very useful in identifying the top …
Molecular Simulations of MOF Membranes and Performance Predictions of MOF/Polymer Mixed Matrix Membranes for CO2/CH4 Separations
C Altintas, S Keskin - ACS sustainable chemistry & engineering, 2018 - ACS Publications
Efficient separation of CO2 from CO2/CH4 mixtures using membranes has economic,
environmental and industrial importance. Membrane technologies are currently dominated …
environmental and industrial importance. Membrane technologies are currently dominated …
[HTML][HTML] Exploring the performance limits of MOF/polymer MMMs for O2/N2 separation using computational screening
Air separation is one of the most challenging separations because of the very similar
molecular dimensions of gas molecules. We used a high-throughput computational …
molecular dimensions of gas molecules. We used a high-throughput computational …
[HTML][HTML] CO2 separation from flue gas mixture using [BMIM][BF4]/MOF composites: Linking high-throughput computational screening with experiments
In this study, we combined experiments with high-throughput molecular simulation methods
to unlock CO 2/N 2 separation performances of 1085 different types of ionic liquid (IL)/metal …
to unlock CO 2/N 2 separation performances of 1085 different types of ionic liquid (IL)/metal …
A simple, robust, and efficient structural model to predict thermal stability of zinc metal-organic frameworks (Zn-MOFs): The QSPR approach
The thermal stability of MOFs refers to resist degradation of their structure, upon exposure to
heat. It may depend on the type of linkers, metal SBUs, metal-ligand interaction, and type of …
heat. It may depend on the type of linkers, metal SBUs, metal-ligand interaction, and type of …
High-throughput computational screening and machine learning model for accelerated metal–organic frameworks discovery in toluene vapor adsorption
X Liu, R Wang, X Wang, D Xu - The Journal of Physical Chemistry …, 2023 - ACS Publications
Some hazardous gases, like toluene vapor, have caused serious environmental pollution.
The adsorption of toluene using metal–organic frameworks (MOFs) has been considered a …
The adsorption of toluene using metal–organic frameworks (MOFs) has been considered a …