Machine learning potentials for metal-organic frameworks using an incremental learning approach DOI Creative Commons
Sander Vandenhaute, Maarten Cools‐Ceuppens, Simon DeKeyser

et al.

npj Computational Materials, Journal Year: 2023, Volume and Issue: 9(1)

Published: Feb. 6, 2023

Abstract Computational modeling of physical processes in metal-organic frameworks (MOFs) is highly challenging due to the presence spatial heterogeneities and complex operating conditions which affect their behavior. Density functional theory (DFT) may describe interatomic interactions at quantum mechanical level, but computationally too expensive for systems beyond nanometer picosecond range. Herein, we propose an incremental learning scheme construct accurate data-efficient machine potentials MOFs. The builds on power equivariant neural network combination with parallelized enhanced sampling on-the-fly training simultaneously explore learn phase space iterative manner. With only a few hundred single-point DFT evaluations per material, transferable are obtained, even flexible multiple structurally different phases. universally applicable pave way model framework materials larger spatiotemporal windows higher accuracy.

Language: Английский

Recent advances in computational modeling of MOFs: From molecular simulations to machine learning DOI Creative Commons
Hakan Demir, Hilal Daglar, Hasan Can Gülbalkan

et al.

Coordination Chemistry Reviews, Journal Year: 2023, Volume and Issue: 484, P. 215112 - 215112

Published: March 21, 2023

The reticular chemistry of metal–organic frameworks (MOFs) allows for the generation an almost boundless number materials some which can be a substitute traditionally used porous in various fields including gas storage and separation, catalysis, drug delivery. MOFs their potential applications are growing so quickly that, when novel synthesized, testing them all possible is not practical. High-throughput computational screening approaches based on molecular simulations have been widely to investigate identify optimal specific application. Despite resources, given enormous MOF material space, identification promising requires more efficient terms time effort. Leveraging data-driven science techniques offer key benefits such as accelerated design discovery pathways via establishment machine learning (ML) models interpretation complex structure-performance relationships that reach beyond expert intuition. In this review, we present scientific breakthroughs propelled modeling discuss state-of-the-art extending from ML algorithms. Finally, provide our perspective opportunities challenges future big discovery.

Language: Английский

Citations

115
Metal–Organic Framework-Based Materials for Wastewater Treatment: Superior Adsorbent Materials for the Removal of Hazardous Pollutants DOI Creative Commons
Harjot Kaur, Nishu Devi, Samarjeet Singh Siwal

et al.

ACS Omega, Journal Year: 2023, Volume and Issue: 8(10), P. 9004 - 9030

Published: Feb. 28, 2023

In previous years, different pollutants, for example, organic dyes, antibiotics, heavy metals, pharmaceuticals, and agricultural have been of note to the water enterprise due their insufficient reduction during standard wastewater processing methods. MOFs found potential toward management. This Review focused on synthesis process (such as traditional, electrochemical, microwave, sonochemical, mechanochemical, continuous-flow spray-drying method) MOF materials. Moreover, properties materials discussed in detail. Further, materials' applications treatment removal metal ions, waste) discussed. Additionally, we compared performances some typical MOFs-based with those other commonly used Finally, study's current challenges, future prospects, outlook highlighted.

Language: Английский

Citations

103
Functional metal/covalent organic framework materials for triboelectric nanogenerator DOI
Zhichao Shao, Junshuai Chen, Qiong Xie

et al.

Coordination Chemistry Reviews, Journal Year: 2023, Volume and Issue: 486, P. 215118 - 215118

Published: March 30, 2023

Language: Английский

Citations

99
Understanding MOF Flexibility: An Analysis Focused on Pillared Layer MOFs as a Model System DOI Creative Commons
Irena Senkovska, Volodymyr Bon, Leila Abylgazina

et al.

Angewandte Chemie International Edition, Journal Year: 2023, Volume and Issue: 62(33)

Published: April 13, 2023

Abstract Flexible porous frameworks are at the forefront of materials research. A unique feature is their ability to open and close pores in an adaptive manner induced by chemical physical stimuli. Such enzyme‐like selective recognition offers a wide range functions ranging from gas storage separation sensing, actuation, mechanical energy catalysis. However, factors affecting switchability poorly understood. In particular, role building blocks, as well secondary (crystal size, defects, cooperativity) host–guest interactions, profit systematic investigations idealized model advanced analytical techniques simulations. The review describes integrated approach targeting deliberate design pillared layer metal–organic for analysis critical framework dynamics summarizes resulting progress understanding application.

Language: Английский

Citations

93
Overview on Theoretical Simulations of Lithium‐Ion Batteries and Their Application to Battery Separators DOI Creative Commons
D. Miranda, Renato Gonçalves, Stefan Wuttke

et al.

Advanced Energy Materials, Journal Year: 2023, Volume and Issue: 13(13)

Published: Feb. 15, 2023

Abstract For the proper design and evaluation of next‐generation lithium‐ion batteries, different physical‐chemical scales have to be considered. Taking into account electrochemical principles methods that govern processes occurring in battery, present review describes main theoretical thermal models allow simulation performance including materials components (electrodes separators) battery geometries. As separator plays an essential role safety recent work for this component are shown, with particular emphasis on morphology, dendrite growth, ionic transport, mechanical properties. Further simulations modeling still required improving performance, taking consideration varying geometric parameters such as pore size, porosity, tortuosity well optimization lithium diffusion process conductivity value. Theoretical separators will play new generation allowing improvement their while reducing experimental probes time.

Language: Английский

Citations

90
Gas Sensing Technology for the Detection and Early Warning of Battery Thermal Runaway: A Review DOI
Ze Wang, Lei Zhu, Jianwei Liu

et al.

Energy & Fuels, Journal Year: 2022, Volume and Issue: 36(12), P. 6038 - 6057

Published: May 27, 2022

With the increasing popularity of battery technology, safety problems caused by thermal runaway batteries have been paid more attention. Detecting gases released from gas sensors is one effective strategies to realize early warning batteries. The inducing factors as well types and mechanisms generated at each reaction stage are first reviewed. According amount starting time release, five suitable for detection mainly introduced, including hydrogen (H2), carbon monoxide (CO), dioxide (CO2), ethylene (C2H4), methane (CH4). application prospects various gas-sensing technologies in further evaluated. Benefiting superiorities small size, high sensitivity, stable performance, resistive considered promising candidates this field, their sensing also described review. In addition, applicability optimization reviewed systematically, on basis aspects material, material design, etc. Finally, potential directions key points future development proposed.

Language: Английский

Citations

89
Recent advances in Metal Organic Framework (MOF)-based hierarchical composites for water treatment by adsorptional photocatalysis: A review DOI
Komal Poonia,

Shilpa Patial,

Pankaj Raizada

et al.

Environmental Research, Journal Year: 2023, Volume and Issue: 222, P. 115349 - 115349

Published: Jan. 25, 2023

Language: Английский

Citations

88
Structural Design for EMI Shielding: From Underlying Mechanisms to Common Pitfalls DOI Creative Commons
Ali Akbar Isari,

Ahmadreza Ghaffarkhah,

Seyyed Alireza Hashemi

et al.

Advanced Materials, Journal Year: 2024, Volume and Issue: 36(24)

Published: March 12, 2024

Abstract Modern human civilization deeply relies on the rapid advancement of cutting‐edge electronic systems that have revolutionized communication, education, aviation, and entertainment. However, electromagnetic interference (EMI) generated by digital poses a significant threat to society, potentially leading future crisis. While numerous efforts are made develop nanotechnological shielding mitigate detrimental effects EMI, there is limited focus creating absorption‐dominant solutions. Achieving EMI shields requires careful structural design engineering, starting from smallest components considering most effective wave attenuating factors. This review offers comprehensive overview structures, emphasizing critical elements design, mechanisms, limitations both traditional shields, common misconceptions about foundational principles science. systematic serves as scientific guide for designing structures prioritize absorption, highlighting an often‐overlooked aspect

Language: Английский

Citations

87
A multi-modal pre-training transformer for universal transfer learning in metal–organic frameworks DOI
Yeonghun Kang, Hyunsoo Park, Berend Smit

et al.

Nature Machine Intelligence, Journal Year: 2023, Volume and Issue: 5(3), P. 309 - 318

Published: March 13, 2023

Language: Английский

Citations

85
Recent Progress in the Development of MOF-Based Photocatalysts for the Photoreduction of Cr(VI) DOI
Mohammad Jafarzadeh

ACS Applied Materials & Interfaces, Journal Year: 2022, Volume and Issue: 14(22), P. 24993 - 25024

Published: May 23, 2022

There has been a direct correlation between the rate of industrial development and spread pollution on Earth, particularly in last century. The organic inorganic pollutants generated from activities have created serious risks to human life environment. concept sustainability emerged tackle environmental issues developing chemical-based industries. However, continued be discharged water resources, finding appropriate techniques for removal remedy wastewater is high demand. Chromium one high-risk heavy metals wastewaters that should removed via physical adsorption and/or transformed into less hazardous chemicals. Photocatalysis as sustainable process received considerable attention it utilizes sunlight irradiation Cr(VI) cost-effective process. Numerous photocatalytic systems developed up now, but metal–organic frameworks (MOFs) gained growing because their unique versatilities facile structural modulations. A variety MOF-based photocatalysts widely employed photoreduction Cr(VI). Here, we review recent progress design MOF summarize performance reactions.

Language: Английский

Citations

84