Membranes for CO2 capture and separation: Progress in research and development for industrial applications

Separation and Purification Technology, Journal Year: 2023, Volume and Issue: 335, P. 126022 - 126022

Published: Dec. 14, 2023

Language: Английский

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Recent advances on metal-organic frameworks (MOFs) and their applications in energy conversion devices: Comprehensive review

Energy, Journal Year: 2024, Volume and Issue: 299, P. 131127 - 131127

Published: April 3, 2024

Language: Английский

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Application of machine learning in adsorption energy storage using metal organic frameworks: A review

Journal of Energy Storage, Journal Year: 2025, Volume and Issue: 111, P. 115363 - 115363

Published: Jan. 13, 2025

Language: Английский

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Machine Learning for Gas Adsorption in Metal–Organic Frameworks: A Review on Predictive Descriptors

Industrial & Engineering Chemistry Research, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 15, 2025

This review addresses a critical gap in the literature by focusing on features (or descriptors) used machine learning (ML) studies to predict gaseous adsorption properties metal–organic frameworks (MOFs). Although ML approaches for predicting MOFs have been extensively reported recent years, employed models not thoroughly reviewed. A comprehensive of these is crucial since they form foundation building effective predictive models. These are also key facilitating inverse design MOFs, as can be efficiently performance material candidates and explore structure–property relationship, guiding creation optimal MOF structures. Furthermore, naturally approaches, such encoder–decoder architectures. starts with brief overview importance applications various fields, followed discussion historical milestones computational research, highlighting role ML. then discusses traditional introduces newly proposed distinctive features, referred "beyond features", that date. generalized different gases outlined. Finally, we offer future outlooks ML-assisted searches applications. Overall, this aims help researchers grasp current developments insights into directions area.

Language: Английский

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Benefits and complexity of defects in metal-organic frameworks

Communications Materials, Journal Year: 2024, Volume and Issue: 5(1)

Published: Nov. 8, 2024

Defect engineering has developed over the last decade to become an inimitable tool with which shape Metal-Organic Framework (MOF) chemistry; part of evolution in perception MOFs from perfect, rigid matrices dynamic materials whose chemistry is shaped as much by imperfections it their molecular components. However, challenges defect characterisation and reproducibility persist and, coupled as-yet opaque role for synthetic parameters formation, deny chemists full potential reticular synthesis. Herein we map broad implications defects have on MOF properties, highlight key explore remarkable ways imperfection enriches chemistry. Engineering into metal-organic frameworks a strategy grant additional properties but there are still reproducibility. Here, this Perspective presents benefits framework field.

Language: Английский

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Selective detection of food contaminants using engineered gallium-organic frameworks with MD and metadynamics simulations

Scientific Reports, Journal Year: 2024, Volume and Issue: 14(1)

Published: Aug. 5, 2024

The exclusion mechanism of food contaminants such as bisphenol A (BPA), Flavonoids (FLA), and Goitrin (GOI) onto the novel gallium-metal organic framework (MOF) functionalized MOF with oxalamide group (MOF-OX) is evaluated by utilizing molecular dynamics (MD) Metadynamics simulations. atoms in molecules (AIM) analysis detected different types atomic interactions between contaminant substrates. To assess this procedure, a range descriptors including interaction energies, root mean square displacement, radial distribution function (RDF), density, hydrogen bond count (HB), contact numbers are examined across simulation trajectories. most important elements stability systems under examination found to be stacking π-π HB interactions. It was confirmed significant value total energy for BPA/MOF-OX (- 338.21 kJ mol

Language: Английский

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Classifying and Predicting the Thermal Expansion Properties of Metal–Organic Frameworks: A Data-Driven Approach

Journal of Chemical Information and Modeling, Journal Year: 2024, Volume and Issue: 64(13), P. 4966 - 4979

Published: June 26, 2024

Metal-organic frameworks (MOFs) are versatile materials for a wide variety of potential applications. Tunable thermal expansion properties promote the application MOFs in thermally sensitive composite materials; however, they currently available only handful structures. Herein, we report first data set 33,131 diverse generated from molecular simulations and subsequently develop machine learning (ML) models to (1) classify different behaviors (2) predict volumetric coefficients (α

Language: Английский

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Multi-criteria computational screening of [BMIM][DCA]@MOF composites for CO2 capture

Green Chemical Engineering, Journal Year: 2024, Volume and Issue: unknown

Published: July 1, 2024

Ionic liquid (IL) can be inserted into metal organic framework (MOF) to form IL@MOF composite with enhanced properties. In this work, hypothetical IL@MOFs were computationally constructed and screened by integrating molecular simulation convolutional neural network (CNN) for CO2 capture. First, the IL [BMIM][DCA] a large solubility was 1631 pre-selected Computational-Ready Experimental (CoRE) MOFs create IL@MOFs. Then, given temperature pressure of adsorption desorption, CO2/N2 selectivity working capacity 700 representative assessed via simulations. Based on results, two CNN models trained used predict performance other IL@MOFs, which reduces computational costs effectively. By combining results model predictions, 22 top-ranked identified. Three distinct ones IL@HABDAS, IL@GUBKUL, IL@MARJAQ chosen explicit analysis. It found that desired balance between obtained inserting optimal number molecules. This helps guide novel design composites advanced carbon

Language: Английский

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Role of Interface of Metal–Organic Frameworks and Their Composites in Persulfate-Based Advanced Oxidation Process for Water Purification

Langmuir, Journal Year: 2023, Volume and Issue: 40(1), P. 21 - 38

Published: Dec. 25, 2023

The persulfate activation-based advanced oxidation process (PS-AOP) is an important technology in wastewater purification. Using metal-organic frameworks (MOFs) as heterogeneous catalysts the PS-AOP showed good application potential. Considering intrinsic advantages and disadvantages of MOF materials, combining MOFs with other functional materials has also shown excellent PS activation performance even achieves certain expansion. This Review introduces classification MOF-based composites latest progress their systems. relevant activation/degradation mechanisms are summarized discussed. Moreover, importance catalyst-related interfacial interaction for developing optimizing systems emphasized. Then, interference behavior environmental parameters on reaction analyzed. Specifically, initial solution pH coexisting inorganic anions may hinder via consumption reactive oxygen species, affecting process. aims to explore summarize mechanism PS. Hopefully, it will inspire researchers develop new AOP strategies more prospects.

Language: Английский

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Prediction of thermal conductivity in CALF-20 with first-principles accuracy via machine learning interatomic potentials

Communications Materials, Journal Year: 2025, Volume and Issue: 6(1)

Published: Feb. 2, 2025

Language: Английский

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