Computational simulations of metal–organic frameworks to enhance adsorption applications
Abstract Metal–organic frameworks (MOFs), renowned for their exceptional porosity and
crystalline structure, stand at the forefront of gas adsorption and separation applications …
crystalline structure, stand at the forefront of gas adsorption and separation applications …
Recent trends and advancements in nanoporous membranes for water purification
When it comes to electrocatalysis, the creation of nanodevices, the research of energy and
the environment, and diagnostics, nanoporous materials are an asset. Nanoporous …
the environment, and diagnostics, nanoporous materials are an asset. Nanoporous …
Surface area determination of porous materials using the Brunauer–Emmett–Teller (BET) method: limitations and improvements
Surface areas of metal–organic frameworks (MOFs) have been commonly characterized
using the Brunauer–Emmett–Teller (BET) method based on adsorption isotherms of …
using the Brunauer–Emmett–Teller (BET) method based on adsorption isotherms of …
The role of molecular modelling and simulation in the discovery and deployment of metal-organic frameworks for gas storage and separation
Metal-organic frameworks (MOFs) are highly tuneable, extended-network, crystalline,
nanoporous materials with applications in gas storage, separations, and sensing. We review …
nanoporous materials with applications in gas storage, separations, and sensing. We review …
Message passing neural networks for partial charge assignment to metal–organic frameworks
Virtual screenings can accelerate and reduce the cost of discovering metal–organic
frameworks (MOFs) for their applications in gas storage, separation, and sensing. In …
frameworks (MOFs) for their applications in gas storage, separation, and sensing. In …
Module-based machine learning models using sigma profiles of organic linkers to predict gaseous adsorption in metal-organic frameworks
Abstract Background Metal-organic frameworks (MOFs) have drawn considerable attention
for their potential in adsorption applications, such as gas separation and storage. Machine …
for their potential in adsorption applications, such as gas separation and storage. Machine …
Data-Driven design of high-performance graphene-based seawater desalination membranes
K Meng, Y Niu, X Zhao, Y Zhang, Y Zhao… - ACS Applied Nano …, 2023 - ACS Publications
Freshwater scarcity has emerged as a prominent bottleneck for global sustainable
development, and all countries are sharing a serious reality. Currently, the search for a high …
development, and all countries are sharing a serious reality. Currently, the search for a high …
Monte Carlo simulations for water adsorption in porous materials: Best practices and new insights
Technologies based on water adsorption such as water harvesting from air have
tremendous potential in mitigating important global crises such as water scarcity. An …
tremendous potential in mitigating important global crises such as water scarcity. An …
Rational design of reverse osmosis membranes for boron removal: A counter-intuitive relationship between boron rejection and pore size
Owing to the toxicity of excess boron, develo** reverse osmosis membranes that are
capable of effectively removing boric acid, a boron specie commonly exists in seawater, is …
capable of effectively removing boric acid, a boron specie commonly exists in seawater, is …
In Silico Screening of Metal–organic Frameworks for Water Harvesting
The increasingly limited availability of fresh water has become one of the most prominent
challenges of our time, and therefore, producing clean water from unconventional sources is …
challenges of our time, and therefore, producing clean water from unconventional sources is …