Skip to main content
U.S. Department of Energy
Office of Scientific and Technical Information

Water-Accelerated Transport: Vapor-Phase Nerve Agent Simulant Delivery within a Catalytic Zirconium Metal–Organic Framework as a Function of Relative Humidity

Journal Article · · Journal of the American Chemical Society
DOI:https://doi.org/10.1021/jacs.3c03708· OSTI ID:2423149
 [1];  [2];  [3];  [2];  [1]
  1. Department of Chemistry, Northwestern University, Evanston, Illinois 60208, United States
  2. Department of Chemical and Biological Engineering, Northwestern University, Evanston, Illinois 60208, United States
  3. Department of Chemistry, Northwestern University, Evanston, Illinois 60208, United States; School of Chemistry and Materials Science, Rochester Institute of Technology, Rochester, New York 14623, United States

Not provided.

Research Organization:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
Sponsoring Organization:
USDOE
DOE Contract Number:
AC02-05CH11231
OSTI ID:
2423149
Journal Information:
Journal of the American Chemical Society, Journal Name: Journal of the American Chemical Society Journal Issue: 25 Vol. 145; ISSN 0002-7863
Publisher:
American Chemical Society (ACS)
Country of Publication:
United States
Language:
English

References (66)

Integration of Metal–Organic Frameworks on Protective Layers for Destruction of Nerve Agents under Relevant Conditions journal December 2019
MDAnalysis: A toolkit for the analysis of molecular dynamics simulations journal April 2011
Zirconium-Based Metal–Organic Frameworks for the Catalytic Hydrolysis of Organophosphorus Nerve Agents journal January 2020
Nanospace Engineering of Metal‐Organic Frameworks for Heterogeneous Catalysis journal December 2021
Metal–organic frameworks as media for the catalytic degradation of chemical warfare agents journal December 2017
Characteristic features of molecular transport in MOF ZIF-8 as revealed by IR microimaging journal November 2015
Defining the Proton Topology of the Zr6-Based Metal–Organic Framework NU-1000 journal October 2014
Adsorption and Decomposition of Dimethyl Methylphosphonate on Y 2 O 3 Nanoparticles journal January 2007
Modeling of Diffusion of Acetone in UiO-66 journal December 2020
Determining Diffusion Coefficients of Chemical Warfare Agents in Metal–Organic Frameworks journal November 2019
Mechanism and Kinetics for Reaction of the Chemical Warfare Agent Simulant, DMMP( g ), with Zirconium(IV) MOFs: An Ultrahigh-Vacuum and DFT Study journal May 2017
Nanoconfinement and mass transport in metal–organic frameworks journal January 2021
The Nature of Surface Barriers on Nanoporous Solids Explored by Microimaging of Transient Guest Distributions journal March 2011
Transport in Nanoporous Materials Including MOFs: The Applicability of Fick’s Laws journal October 2015
Heterogeneous Diffusion of Alkanes in the Hierarchical Metal–Organic Framework NU-1000 journal August 2015
Detoxification of Chemical Warfare Agents Using a Zr 6 -Based Metal-Organic Framework/Polymer Mixture journal September 2016
A general purpose model for the condensed phases of water: TIP4P/2005 journal December 2005
Evaluation of Brønsted acidity and proton topology in Zr- and Hf-based metal–organic frameworks using potentiometric acid–base titration journal January 2016
Multiple effects of the presence of water on the nucleophilic substitution reactions of NaX Faujasite zeolite with dimethyl methylphosphonate (DMMP) journal July 2008
Metal–organic frameworks—prospective industrial applications journal January 2006
Catalytic degradation of chemical warfare agents and their simulants by metal-organic frameworks journal September 2017
Molecular Modeling of Organophosphorous Agents and Their Aqueous Solutions journal May 2011
Interpretation of NMR Relaxation as a Tool for Characterising the Adsorption Strength of Liquids inside Porous Materials journal August 2014
MOF-enabled confinement and related effects for chemical catalyst presentation and utilization journal January 2022
Fast and Accurate Machine Learning Strategy for Calculating Partial Atomic Charges in Metal–Organic Frameworks journal March 2021
Topology and porosity control of metal–organic frameworks through linker functionalization journal January 2019
Fibre-based composites from the integration of metal–organic frameworks and polymers journal March 2021
Pore scale mechanisms for enhanced vapor transport through partially saturated porous media: ENHANCED VAPOR TRANSPORT THROUGH POROUS MEDIA journal May 2012
Solid-Phase Detoxification of Chemical Warfare Agents using Zirconium-Based Metal Organic Frameworks and the Moisture Effects: Analyze via Digestion journal May 2019
Assessing one-dimensional diffusion in nanoporous materials from transient concentration profiles journal February 2008
Structure and Dynamics of Zr 6 O 8 Metal–Organic Framework Node Surfaces Probed with Ethanol Dehydration as a Catalytic Test Reaction journal February 2018
Effects of Degrees of Freedom on Calculating Diffusion Properties in Nanoporous Materials journal April 2022
Identification of the strong Brønsted acid site in a metal–organic framework solid acid catalyst journal November 2018
Confocal Raman Microscopy Investigation of Molecular Transport into Individual Chromatographic Silica Particles journal February 2017
Ror2 signaling regulates Golgi structure and transport through IFT20 for tumor invasiveness journal January 2017
Benchtop In Situ Measurement of Full Adsorption Isotherms by NMR journal May 2021
Slip/Stick Viscosity Models of Nanoconfined Liquids: Solvent-Dependent Rotation in Metal–Organic Frameworks journal December 2021
What Is Being Measured with P-Bearing NMR Probe Molecules Adsorbed on Zeolites? journal August 2021
Reticular Chemistry in Action: A Hydrolytically Stable MOF Capturing Twice Its Weight in Adsorbed Water journal January 2018
Solid-state 31P NMR mapping of active centers and relevant spatial correlations in solid acid catalysts journal September 2020
Carbon-efficient conversion of natural gas and natural-gas condensates to chemical products and intermediate feedstocks via catalytic metal–organic framework (MOF) chemistry journal January 2022
Investigation of the Mesoporous Metal–Organic Framework as a New Platform To Study the Transport Phenomena of Biomolecules journal March 2017
Evolution of water structures in metal-organic frameworks for improved atmospheric water harvesting journal October 2021
Node-Accessible Zirconium MOFs journal December 2020
In Operando Analysis of Diffusion in Porous Metal‐Organic Framework Catalysts journal December 2018
Adsorption and Thermal Reaction of DMMP in Nanocrystalline NaY journal November 2006
Scalable and Template-Free Aqueous Synthesis of Zirconium-Based Metal–Organic Framework Coating on Textile Fiber journal September 2019
Broadly Tunable Atmospheric Water Harvesting in Multivariate Metal–Organic Frameworks journal November 2022
Analysis of the Water Adsorption Isotherms in UiO-Based Metal–Organic Frameworks journal December 2021
Fast Parallel Algorithms for Short-Range Molecular Dynamics journal March 1995
Effects of Temperature Control Algorithms on Transport Properties and Kinetics in Molecular Dynamics Simulations journal June 2013
Computer Simulation of Liquids book June 2017
Extension of the Transferable Potentials for Phase Equilibria Force Field to Dimethylmethyl Phosphonate, Sarin, and Soman journal July 2009
Destruction of chemical warfare agents using metal–organic frameworks journal March 2015
The Chemistry and Applications of Metal-Organic Frameworks journal August 2013
UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations journal December 1992
DREIDING: a generic force field for molecular simulations journal December 1990
Force Fields for Molecular Modeling of Sarin and its Simulants: DMMP and DIMP journal April 2021
NMR Spectroscopy Reveals Adsorbate Binding Sites in the Metal–Organic Framework UiO-66(Zr) journal March 2018
Investigating the Process and Mechanism of Molecular Transport within a Representative Solvent-Filled Metal–Organic Framework journal August 2020
Isomer of NU-1000 with a Blocking c-pore Exhibits High Water–Vapor Uptake Capacity and Greatly Enhanced Cycle Stability journal February 2023
Exploring Surface Interactions in Catalysts Using Low-Field Nuclear Magnetic Resonance journal August 2013
Micro-spectroscopy of HKUST-1 metal–organic framework crystals loaded with tetracyanoquinodimethane: effects of water on host–guest chemistry and electrical conductivity journal January 2019
RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials journal February 2015
Effect of Carbon Dioxide on the Degradation of Chemical Warfare Agent Simulant in the Presence of Zr Metal Organic Framework MOF-808 journal November 2019
Monte Carlo Calculations for Alcohols and Their Mixtures with Alkanes. Transferable Potentials for Phase Equilibria. 5. United-Atom Description of Primary, Secondary, and Tertiary Alcohols journal April 2001