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Combining machine learning and metal–organic frameworks research: Novel modeling, performance prediction, and materials discovery
C Li, L Bao, Y Ji, Z Tian, M Cui, Y Shi, Z Zhao… - Coordination Chemistry …, 2024 - Elsevier
Abstract Machine learning (ML) is the science of making computers learn and behave like
humans, autonomously improving their learning by providing them with data and information …
humans, autonomously improving their learning by providing them with data and information …
Recent advances on metal-organic frameworks (MOFs) and their applications in energy conversion devices: technical review
Metal-organic frameworks (MOFs) have enticed huge interest over the years in a wide range
of applications, including electrochemical energy storage/conversion devices, due to their …
of applications, including electrochemical energy storage/conversion devices, due to their …
Water transport in reverse osmosis membranes is governed by pore flow, not a solution-diffusion mechanism
We performed nonequilibrium molecular dynamics (NEMD) simulations and solvent
permeation experiments to unravel the mechanism of water transport in reverse osmosis …
permeation experiments to unravel the mechanism of water transport in reverse osmosis …
Air-stable Cu (I) metal–organic framework for hydrogen storage
Metal–organic frameworks (MOFs) that contain open metal sites have the potential for
storing hydrogen (H2) at ambient temperatures. In particular, Cu (I)-based MOFs …
storing hydrogen (H2) at ambient temperatures. In particular, Cu (I)-based MOFs …
Gas adsorption and framework flexibility of CALF-20 explored via experiments and simulations
In 2021, Svante, in collaboration with BASF, reported successful scale up of CALF-20
production, a stable MOF with high capacity for post-combustion CO2 capture which exhibits …
production, a stable MOF with high capacity for post-combustion CO2 capture which exhibits …
Optimal binding affinity for sieving separation of propylene from propane in an oxyfluoride anion-based metal–organic framework
Highly efficient adsorptive separation of propylene from propane offers an ideal alternative
method to replace the energy-intensive cryogenic distillation technology. Molecular sieving …
method to replace the energy-intensive cryogenic distillation technology. Molecular sieving …
The physical basis for solvent flow in organic solvent nanofiltration
Organic solvent nanofiltration (OSN) is an emerging membrane technology that could
revolutionize chemical separations in numerous vital industries. Despite its significance …
revolutionize chemical separations in numerous vital industries. Despite its significance …
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 …
DFT-Quality adsorption simulations in metal–organic frameworks enabled by machine learning Potentials
Nanoporous materials such as metal–organic frameworks (MOFs) have been extensively
studied for their potential for adsorption and separation applications. In this respect, grand …
studied for their potential for adsorption and separation applications. In this respect, grand …
Methane adsorption of nanocomposite shale in the presence of water: Insights from molecular simulations
Accurately predicting gas adsorption in shale gas is essential for estimating production
capacity and optimizing extraction processes. However, the complex nature of shale …
capacity and optimizing extraction processes. However, the complex nature of shale …