Advanced Strategies in Metal‐Organic Frameworks for CO2 Capture and Separation
The continuous carbon dioxide (CO2) gas emissions associated with fossil fuel production,
valorization, and utilization are serious challenges to the global environment. Therefore …
valorization, and utilization are serious challenges to the global environment. Therefore …
Structural complexity in Prussian blue analogues
We survey the most important kinds of structural complexity in Prussian blue analogues,
their implications for materials function, and how they might be controlled through judicious …
their implications for materials function, and how they might be controlled through judicious …
Machine learning approaches for the prediction of materials properties
S Chibani, FX Coudert - Apl Materials, 2020 - pubs.aip.org
We give here a brief overview of the use of machine learning (ML) in our field, for chemists
and materials scientists with no experience with these techniques. We illustrate the workflow …
and materials scientists with no experience with these techniques. We illustrate the workflow …
High-rate nanofluidic energy absorption in porous zeolitic frameworks
Optimal mechanical impact absorbers are reusable and exhibit high specific energy
absorption. The forced intrusion of liquid water in hydrophobic nanoporous materials, such …
absorption. The forced intrusion of liquid water in hydrophobic nanoporous materials, such …
Machine-learning-assisted high-throughput computational screening of high performance metal–organic frameworks
Z Shi, W Yang, X Deng, C Cai, Y Yan… - … Systems Design & …, 2020 - pubs.rsc.org
Over the past two decades, the number of works on metal–organic frameworks (MOFs) in the
fields of gas adsorption and separation has experienced explosive growth due to their high …
fields of gas adsorption and separation has experienced explosive growth due to their high …
Combined deep learning and classical potential approach for modeling diffusion in UiO-66
Modeling of diffusion of adsorbates through porous materials with atomistic molecular
dynamics (MD) can be a challenging task if the flexibility of the adsorbent needs to be …
dynamics (MD) can be a challenging task if the flexibility of the adsorbent needs to be …
Bridging materials innovations to sorption-based atmospheric water harvesting devices
The atmosphere contains 13,000 trillion litres of water, and it is a natural resource available
anywhere. Sorption-based atmospheric water harvesting (SAWH) is capable of extracting …
anywhere. Sorption-based atmospheric water harvesting (SAWH) is capable of extracting …
Sub-micrometer phonon mean free paths in metal–organic frameworks revealed by machine learning molecular dynamics simulations
Metal–organic frameworks (MOFs) are a family of materials that have high porosity and
structural tunability and hold great potential in various applications, many of which require a …
structural tunability and hold great potential in various applications, many of which require a …
Simulating the structural phase transitions of metal-organic frameworks with control over the volume of nanocrystallites
L Schaper, R Schmid - Communications Chemistry, 2023 - nature.com
Flexible metal-organic frameworks (MOFs) can undergo structural transitions with significant
pore volume changes upon guest adsorption or other external triggers while maintaining …
pore volume changes upon guest adsorption or other external triggers while maintaining …
Negative gas adsorption transitions and pressure amplification phenomena in porous frameworks
Nanoporous solids offer a wide range of functionalities for industrial, environmental, and
energy applications. However, only a limited number of porous materials are responsive, ie …
energy applications. However, only a limited number of porous materials are responsive, ie …