Machine learning assisted high-throughput computational screening of MOFs for the capture of chemical warfare agents from the air

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Theoretical investigations on the nitro-explosive sensing process of a MOF sensor: Roles of hydrogen bond and π-π stacking

Lei Liu et al.

Summary: This study reveals the important roles of hydrogen bond and pi-pi stacking in the photo-induced electron transfer process, through studying the nitro-explosive detecting mechanism of a MOF-based sensor.

CHEMICAL PHYSICS LETTERS (2022)

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Article Chemistry, Multidisciplinary

Studies on the removal of phosphate in water through adsorption using a novel Zn-MOF and its derived materials

Yujie Zhang et al.

Summary: A novel zinc-based metal-organic framework (Zn-MOF) was prepared and carbonized to investigate its phosphate adsorption performance. The results showed that carbonized Zn-MOF-500 exhibited a larger surface area and higher adsorption capacity for phosphate ions, primarily through monolayer adsorption.

ARABIAN JOURNAL OF CHEMISTRY (2022)

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Article Chemistry, Physical

Novel MOF-808 metal-organic framework as highly efficient adsorbent of perfluorooctane sulfonate in water

Po-Hsiang Chang et al.

Summary: In this study, a novel MOF-808 metal-organic framework was prepared and evaluated for the removal of PFOS from water. The MOF-808 demonstrated high adsorption capacity and stability, with a maximum adsorption capacity of 939 mg/g and an adsorption equilibrium time of 30 minutes. The adsorption process was endothermic and spontaneous, and electrostatic interaction was identified as the key mechanism.

JOURNAL OF COLLOID AND INTERFACE SCIENCE (2022)

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Article Nanoscience & Nanotechnology

Molecular Cage-Mediated Radial Gradient Porous Sponge Nanofiber for Selective Adsorption of a Mustard Gas Simulant

Zishuo Yan et al.

Summary: Flexible sponge-like nanofibers with hierarchical porous nanoarchitectures were successfully synthesized through a rigid-flexible coupling hypercross-linking method, showing exceptional performance in chemical warfare agent adsorption. This research may inspire the development of efficient and structurally adaptive chemical protective materials.

ACS APPLIED MATERIALS & INTERFACES (2021)

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Article Biochemical Research Methods

Improving Quantification of tabun, sarin, soman, cyclosarin, and sulfur mustard by focusing agents: A field portable gas chromatography-mass spectrometry study

John T. Kelly et al.

Summary: The study proposes an analytical approach using focusing agents to accurately calculate concentrations of chemical warfare agents analyzed by gas chromatograph-mass spectrometry. By evaluating the aging effects of focusing agents, it is found that their addition improves the quantification of chemical warfare agents within the same day and a 14-day period, leading to more accurate and reliable results.

JOURNAL OF CHROMATOGRAPHY A (2021)

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Article Chemistry, Physical

Metal-Organic Frameworks for Xylene Separation: From Computational Screening to Machine Learning

Zhiwei Quo et al.

Summary: In this study, computational screening and machine learning were combined to explore the selective adsorption of p-xylene over o- and m-xylene in metal-organic frameworks (MOFs). The relationships between MOF structural descriptors and separation performance metrics were established, with key factors governing separation performance identified in the top-performing MOFs. By incorporating framework flexibility, JIVFUQ was predicted to be the best performing MOF.

JOURNAL OF PHYSICAL CHEMISTRY C (2021)

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Article Materials Science, Multidisciplinary

Adsorption behavior of metal-organic frameworks: From single simulation, high-throughput computational screening to machine learning

Yaling Yan et al.

Summary: This review summarizes the calculated works of MOFs in the field of porous materials in recent years, with a focus on the development of MOF adsorbents and the application of machine learning in high-throughput computational screening. The paper highlights the bottlenecks and challenges for the future commercialization of HTCS based on ML, as well as the potential future development directions of this field.

COMPUTATIONAL MATERIALS SCIENCE (2021)

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Review Chemistry, Multidisciplinary

Metal-Organic Frameworks against Toxic Chemicals

Timur Islamoglu et al.

CHEMICAL REVIEWS (2020)

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Article Chemistry, Physical

Uncovering the Role of Metal-Organic Framework Topology on the Capture and Reactivity of Chemical Warfare Agents

FlorenciaA Son et al.

CHEMISTRY OF MATERIALS (2020)

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Article Chemistry, Multidisciplinary

Identification Schemes for Metal-Organic Frameworks To Enable Rapid Search and Cheminformatics Analysis

Benjamin J. Bucior et al.

CRYSTAL GROWTH & DESIGN (2019)

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Article Chemistry, Applied

Adsorptive removal of nerve-agent simulant with zirconium-based metal-organic frameworks modified by hydrophobic monocarboxylic acids

Kyung Ho Cho et al.

MICROPOROUS AND MESOPOROUS MATERIALS (2019)

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Article Chemistry, Physical

The role of molecular modelling and simulation in the discovery and deployment of metal-organic frameworks for gas storage and separation†

Arni Sturluson et al.

MOLECULAR SIMULATION (2019)

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Article Thermodynamics

Advances, Updates, and Analytics for the Computation-Ready, Experimental Metal-Organic Framework Database: CoRE MOF 2019

Yongchul G. Chung et al.

JOURNAL OF CHEMICAL AND ENGINEERING DATA (2019)

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Article Nanoscience & Nanotechnology

Adsorption and Diffusion of Benzene in Mg-MOF-74 with Open Metal Sites

Anqi Liu et al.

ACS APPLIED MATERIALS & INTERFACES (2019)

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Article Engineering, Environmental

Effective and selective adsorption of organoarsenic acids from water over a Zr-based metal-organic framework

Zu-Jin Lin et al.

CHEMICAL ENGINEERING JOURNAL (2019)

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Article Chemistry, Physical

Robust Machine Learning Models for Predicting High CO2 Working Capacity and CO2/H2 Selectivity of Gas Adsorption in Metal Organic Frameworks for Precombustion Carbon Capture

Hana Dureckova et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2019)

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Article Nanoscience & Nanotechnology

Insight Studies on Metal-Organic Framework Nanofibrous Membrane Adsorption and Activation for Heavy Metal Ions Removal from Aqueous Solution

Johnson E. Efome et al.

ACS APPLIED MATERIALS & INTERFACES (2018)

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Review Chemistry, Multidisciplinary

Stable Metal-Organic Frameworks: Design, Synthesis, and Applications

Shuai Yuan et al.

ADVANCED MATERIALS (2018)

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Article Chemistry, Physical

Decontamination of Chemical Warfare Agents by Zn2+ and Ge4+ co-doped TiO2 nanocrystals at sub-zero temperatures: A solid-state NMR and GC study

Zhong Shen et al.

CHEMICAL PHYSICS LETTERS (2018)

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Article Chemistry, Physical

Discovery of an Optimal Porous Crystalline Material for the Capture of Chemical Warfare Agents

Ismael Matito-Martos et al.

CHEMISTRY OF MATERIALS (2018)

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Article Engineering, Environmental

Significant enhancement in hydrolytic degradation of sulfur mustard promoted by silver nanoparticles in the Ag NPs@HKUST-1 composites

Yanqin Li et al.

JOURNAL OF HAZARDOUS MATERIALS (2018)

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Article Engineering, Chemical

High-throughput computational screening of metal-organic framework membranes for upgrading of natural gas

Zhiwei Qiao et al.

JOURNAL OF MEMBRANE SCIENCE (2018)

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Computer-aided discovery of a metal-organic framework with superior oxygen uptake

Peyman Z. Moghadam et al.

NATURE COMMUNICATIONS (2018)

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Article Chemistry, Physical

How Useful Are Common Simulants of Chemical Warfare Agents at Predicting Adsorption Behavior?

Mayank Agrawal et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2018)

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Degradation of Paraoxon and the Chemical Warfare Agents VX, Tabun, and Soman by the Metal-Organic Frameworks UiO-66-NH2, MOF-808, NU-1000, and PCN-777

Martijn C. de Koning et al.

INORGANIC CHEMISTRY (2017)

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High-Throughput Computational Screening of Metal-Organic Frameworks for Thiol Capture

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In Situ Probes of Capture and Decomposition of Chemical Warfare Agent Simulants by Zr-Based Metal Organic Frameworks

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JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2017)

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Article Law

Crossing the red line: The use of chemical weapons in Syria and what should happen now

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INTERNATIONAL REVIEW OF THE RED CROSS (2017)

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Optimizing Toxic Chemical Removal through Defect-Induced UiO-66-NH2 Metal-Organic Framework

Gregory W. Peterson et al.

CHEMISTRY-A EUROPEAN JOURNAL (2017)

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Review Chemistry, Multidisciplinary

Metal-organic frameworks for the removal of toxic industrial chemicals and chemical warfare agents

N. Scott Bobbitt et al.

CHEMICAL SOCIETY REVIEWS (2017)

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RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials

David Dubbeldam et al.

MOLECULAR SIMULATION (2016)

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Efficient and selective oxidation of sulfur mustard using singlet oxygen generated by a pyrene-based metal-organic framework

Yangyang Liu et al.

JOURNAL OF MATERIALS CHEMISTRY A (2016)

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In silico screening of 4764 computation-ready, experimental metal-organic frameworks for CO2 separation

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Article Biochemical Research Methods

Measurement of breakthrough volumes of volatile chemical warfare agents on a poly(2,6-diphenylphenylene oxide)-based adsorbent and application to thermal desorption-gas chromatography/mass spectrometric analysis

Mieko Kanamori-Kataoka et al.

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Predicting Methane Storage in Open-Metal-Site Metal-Organic Frameworks

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Review Chemistry, Physical

Dye and its removal from aqueous solution by adsorption: A review

Mustafa T. Yagub et al.

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Decontamination of Adsorbed Chemical Warfare Agents on Activated Carbon Using Hydrogen Peroxide Solutions

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Inhalation toxicity of soman vapor in non-anesthetized rats: A preliminary assessment of inhaled bronchodilator or steroid therapy

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Towards understanding reactive adsorption of small molecule toxic gases on carbonaceous materials

Teresa J. Bandosz

CATALYSIS TODAY (2012)

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Algorithms and tools for high-throughput geometry-based analysis of crystalline porous materials

Thomas F. Willems et al.

MICROPOROUS AND MESOPOROUS MATERIALS (2012)

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Review Chemistry, Multidisciplinary

Destruction and Detection of Chemical Warfare Agents

Kibong Kim et al.

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Zirconium doped nano-dispersed oxides of Fe, Al and Zn for destruction of warfare agents

Vaclav Stengl et al.

MATERIALS CHARACTERIZATION (2010)

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Review Chemistry, Multidisciplinary

Using molecular simulation to characterise metal-organic frameworks for adsorption applications

Tina Dueren et al.

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Batch kinetic and equilibrium studies of adsorption of Reactive Blue 21 by fly ash and sepiolite

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DESALINATION (2009)

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Extension of the Transferable Potentials for Phase Equilibria Force Field to Dimethylmethyl Phosphonate, Sarin, and Soman

Nandhini Sokkalingam et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2009)

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Thermal Decomposition of a Chemical Warfare Agent Simulant (DMMP) on TiO2: Adsorbate Reactions with Lattice Oxygen as Studied by Infrared Spectroscopy

Dimitar A. Panayotov et al.

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Organophosphorus Compounds as Chemical Warfare Agents: a Review

Reinaldo T. Delfino et al.

JOURNAL OF THE BRAZILIAN CHEMICAL SOCIETY (2009)

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Mustard Gas or Sulfur Mustard: An Old Chemical Agent as a New Terrorist Threat

Monica Wattana et al.

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Fate of chemical warfare agents and toxic industrial chemicals in landfills

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ENVIRONMENTAL SCIENCE & TECHNOLOGY (2006)

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Pathways of photocatalytic gas phase destruction of HD simulant 2-chloroethyl ethyl sulfide

AV Vorontsov et al.

JOURNAL OF CATALYSIS (2003)

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Photocatalytic oxidation of gaseous 2-chloroethyl ethyl sulfide over TiO2

IN Martyanov et al.

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Review Medicine, General & Internal

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BRITISH MEDICAL JOURNAL (2002)

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Review Chemistry, Multidisciplinary

Modular chemistry: Secondary building units as a basis for the design of highly porous and robust metal-organic carboxylate frameworks

M Eddaoudi et al.

ACCOUNTS OF CHEMICAL RESEARCH (2001)

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Article Chemistry, Multidisciplinary

Reactions of VX, GB, GD, and HD with nanosize Al2O3.: Formation of aluminophosphonates

GW Wagner et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2001)

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Reactions of VX, GD, and HD with nanosize CaO: Autocatalytic dehydrohalogenation of HD

GW Wagner et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2000)

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Machine learning assisted high-throughput computational screening of MOFs for the capture of chemical warfare agents from the air

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