Aluminium-based MIL-100 (Al) and MIL-101 (Al) metal–organic frameworks, derivative materials and composites: synthesis, structure, properties and applications
MIL-100 (Al) and MIL-101 (Al) are two related and particularly interesting mesoporous
aluminium-based metal–organic frameworks (MOFs) that are able to adsorb and …
aluminium-based metal–organic frameworks (MOFs) that are able to adsorb and …
Metal-organic framework-pesticide interactions in water: Present and future perspectives on monitoring, remediation and molecular simulation
B Lalchawimawia, A Sil, T Banerjee, N Singh… - Coordination Chemistry …, 2023 - Elsevier
Aggravated use of pesticides to intensify production and their transmigration to the aquatic
environments jeopardises mother earth's ecological balance. To overcome this menace, the …
environments jeopardises mother earth's ecological balance. To overcome this menace, the …
Facile immobilization of ethylenediamine tetramethylene-phosphonic acid into UiO-66 for toxic divalent heavy metal ions removal: An experimental and theoretical …
By the facile immobilization of ethylenediamine tetramethylene-phosphonic acid (EDTMPA)
onto the surface and into the defects of UiO-66, a stable and efficient adsorbent named UiO …
onto the surface and into the defects of UiO-66, a stable and efficient adsorbent named UiO …
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 …
Review of adsorption studies for contaminant removal from wastewater using molecular simulation
In recent years, simulation studies have emerged as valuable tools for understanding
processes. In particular, molecular dynamic simulations hold great significance when it …
processes. In particular, molecular dynamic simulations hold great significance when it …
Metal–Organic Framework (MOF) through the lens of molecular dynamics simulation: current status and future perspective
AH Mashhadzadeh, A Taghizadeh… - Journal of Composites …, 2020 - mdpi.com
As hybrid porous structures with outstanding properties, metal–organic frameworks (MOFs)
have entered into a large variety of industrial applications in recent years. As a result of their …
have entered into a large variety of industrial applications in recent years. As a result of their …
Modeling of diffusion of acetone in UiO-66
JJ Wardzala, JP Ruffley, I Goodenough… - The Journal of …, 2020 - ACS Publications
Highly porous zirconium-based metal–organic frameworks (MOFs) have been widely
studied as materials for sorption and destruction of chemical warfare agents (CWAs). It is …
studied as materials for sorption and destruction of chemical warfare agents (CWAs). It is …
Hydrogen storage mechanism of metal–organic framework materials based on metal centers and organic ligands
The effective storage and utilization of hydrogen energy is expected to solve the problems of
energy shortage and environmental pollution currently faced by human society. Metal …
energy shortage and environmental pollution currently faced by human society. Metal …
Efficiently trained deep learning potential for graphane
We have developed an accurate and efficient deep-learning potential (DP) for graphane,
which is a fully hydrogenated version of graphene, using a very small training set consisting …
which is a fully hydrogenated version of graphene, using a very small training set consisting …
Screening of Metal Oxides and Hydroxides for Arsenic Removal from Water Using Molecular Dynamics Simulations
Arsenic in groundwater is a harmful and hazardous substance that must be removed to
protect human health and safety. Adsorption, particularly using metal oxides, is a cost …
protect human health and safety. Adsorption, particularly using metal oxides, is a cost …