Performance-based screening of porous materials for carbon capture
Computational screening methods have changed the way new materials and processes are
discovered and designed. For adsorption-based gas separations and carbon capture, recent …
discovered and designed. For adsorption-based gas separations and carbon capture, recent …
[HTML][HTML] Recent advances, opportunities, and challenges in high-throughput computational screening of MOFs for gas separations
In the last two decades, metal organic frameworks (MOFs) have gained significant attention
as adsorbent and membrane materials for gas separations. Due to the large number and …
as adsorbent and membrane materials for gas separations. Due to the large number and …
Rational design of mixed-matrix metal-organic framework membranes for molecular separations
Conventional separation technologies to separate valuable commodities are energy
intensive, consuming 15% of the worldwide energy. Mixed-matrix membranes, combining …
intensive, consuming 15% of the worldwide energy. Mixed-matrix membranes, combining …
A multi-modal pre-training transformer for universal transfer learning in metal–organic frameworks
Metal–organic frameworks (MOFs) are a class of crystalline porous materials that exhibit a
vast chemical space owing to their tunable molecular building blocks with diverse …
vast chemical space owing to their tunable molecular building blocks with diverse …
Effects of thermostats/barostats on physical properties of liquids by molecular dynamics simulations
Q Ke, X Gong, S Liao, C Duan, L Li - Journal of Molecular Liquids, 2022 - Elsevier
Thermostats/barostats that maintain temperature/pressure as constant (on average) in
molecular dynamics (MD) simulations are essential for simulating isothermal-isochoric …
molecular dynamics (MD) simulations are essential for simulating isothermal-isochoric …
Robust ultrathin nanoporous MOF membrane with intra-crystalline defects for fast water transport
Rational design of high-performance stable metal–organic framework (MOF) membranes is
challenging, especially for the sustainable treatment of hypersaline waters to address critical …
challenging, especially for the sustainable treatment of hypersaline waters to address critical …
Advances, updates, and analytics for the computation-ready, experimental metal–organic framework database: CoRE MOF 2019
Over 14 000 porous, three-dimensional metal–organic framework structures are compiled
and analyzed as a part of an update to the Computation-Ready, Experimental Metal …
and analyzed as a part of an update to the Computation-Ready, Experimental Metal …
[HTML][HTML] Understanding the diversity of the metal-organic framework ecosystem
Millions of distinct metal-organic frameworks (MOFs) can be made by combining metal
nodes and organic linkers. At present, over 90,000 MOFs have been synthesized and over …
nodes and organic linkers. At present, over 90,000 MOFs have been synthesized and over …
Balancing volumetric and gravimetric uptake in highly porous materials for clean energy
A huge challenge facing scientists is the development of adsorbent materials that exhibit
ultrahigh porosity but maintain balance between gravimetric and volumetric surface areas …
ultrahigh porosity but maintain balance between gravimetric and volumetric surface areas …
Materials informatics with PoreBlazer v4. 0 and the CSD MOF database
The development of computational methods to explore crystalline materials has received
significant attention in the last decades. Different codes have been reported to help …
significant attention in the last decades. Different codes have been reported to help …