Explanipedia

TurtleMol: Flexible Generation of Complex Molecular Systems for Computational Chemistry Open

Geoffrey Hutchison, Christopher E. Wilmer · 2025

TurtleMol is an open-source Python package that aims to help users generate large, complex molec- ular systems. In the current version, users can generate systems by filling volumes defined by basic geometric shapes (e.g. cube, sphere), or…

The Impact of Missing Linker Defects in UiO-66 on Adsorption and Diffusion of Isopropyl Alcohol Open

Chinmay V. Mhatre, Jacob J. Wardzala, Madeleine C. Oliver, Meiirbek Islamov, Paul Boone , et al. · 2024

Metal–organic framework (MOF) UiO-66 and its variants have been used for applications ranging from gas adsorption to catalyzing chemical warfare agent degradation. Intrinsic point defects, most commonly missing linkers, are usually present…

Multipressure Sampling for Improving the Performance of MOF-based Electronic Noses Open

B. Day, Nicolas I. Ahualli, Christopher E. Wilmer · 2024

Metal-organic frameworks (MOFs) are a promising class of porous materials for the design of gas sensing arrays, which are often called electronic noses. Due to their chemical and structural tunability, MOFs are a highly diverse class of ma…

Integrating crystallographic and computational approaches to carbon-capture materials for the mitigation of climate change Open

Eric Cockayne, Austin McDannald, W. Wong‐Ng, Yu‐Sheng Chen, Jason B. Benedict , et al. · 2024

This article presents a perspective on the state of the art in the structure determination of microporous carbon-capture materials and paths toward future progress in this field, as discussed the NIST workshop of the same title.

Size-Based Norfentanyl Detection with SWCNT@UiO-MOF Composites Open

Zidao Zeng, Meiirbek Islamov, Yiwen He, B. Day, Nathaniel L. Rosi , et al. · 2023

Single-walled carbon nanotube (SWCNT)@metal-organic framework (MOF) field-effect transistor (FET) sensors generate a signal through analytes restricting ion diffusion around the SWCNT surface. Four composites made up of SWCNTs and UiO-66, …

Gas sensor and method of optimizing an array of gas sensors Open

Christopher E. Wilmer, Jenna A. Gustafson, Paul R. Ohodnicki, Jagannath Devkota · 2023

A gas sensor (100,200) includes at least one sensor device including a surface acoustic wave (SAW) device (110) or a quartz crystal microbalance (QCM) device (210), and a layer of metal organic framework (MOF) material (120,220) disposed o…

Parametric simulations of hierarchical core–shell MOF materials for direct air capture Open

Austin Lieber, Paul Boone, Yiwen He, Janice A. Steckel, Nathaniel L. Rosi , et al. · 2023

Implementation of a Core–Shell Design Approach for Constructing MOFs for CO2 Capture Open

Yiwen He, Paul Boone, Austin Lieber, Zi Tong, Prasenjit Das , et al. · 2023

Adsorption-based capture of CO₂ from flue gas and from air requires materials that have a high affinity for CO₂ and can resist water molecules that competitively bind to adsorption sites. Here, we present a core-shell…

System and method for generating and/or screening potential metal-organic frameworks Open

Christopher E. Wilmer, Michael Leaf, Randall Q. Snurr, Omar K. Farha, Joseph T. Hupp · 2023

A system and method for systematically generating potential metal-organic framework (MOFs) structures given an input library of building blocks is provided herein. One or more material properties of the potential MOFs are evaluated using c…

Metal-organic framework materials with ultrahigh surface areas Open

Omar K. Farha, Joseph T. Hupp, Christopher E. Wilmer, Ibrahim Eryazici, Randall Q. Snurr , et al. · 2023

A metal organic framework (MOF) material including a Brunauer-Emmett-Teller (BET) surface area greater than 7,010 m.sup.2/g. Also a metal organic framework (MOF) material including hexa-carboxylated linkers including alkyne bond. Also a me…

High-throughput screening of hypothetical metal-organic frameworks for thermal conductivity Open

Meiirbek Islamov, Hasan Babaei, Ryther Anderson, Kutay B. Sezginel, Jeffrey R. Long , et al. · 2023

Thermal energy management in metal-organic frameworks (MOFs) is an important, yet often neglected, challenge for many adsorption-based applications such as gas storage and separations. Despite its importance, there is insufficient understa…

Correlated missing linker defects increase thermal conductivity in metal–organic framework UiO-66 Open

Meiirbek Islamov, Paul Boone, Hasan Babaei, Alan J. H. McGaughey, Christopher E. Wilmer · 2023

Thermal transport in metal–organic frameworks (MOFs) is an essential but frequently overlooked property.

Computationally-Aided Design of Amine-Grafted MOFs for Direct Air Capture Open

Patrick Muldoon, Samir Budhathoki, Christopher E. Wilmer, Dan C. Sorescu, Janice A. Steckel · 2022

Computational Screening of MOFs for Carbon Capture Open

Samir Budhathoki, Christopher E. Wilmer, Janice A. Steckel · 2022

Computational Screening of Metal Organic Frameworks (MOFS) for Carbon Capture Open

Samir Budhathoki, Christopher E. Wilmer, Janice A. Steckel · 2022

VOC Mixture Sensing with a MOF Film Sensor Array: Detection and Discrimination of Xylene Isomers and Their Ternary Blends Open

Peng Qin, B. Day, Salih Okur, Chun Li, Abhinav Chandresh , et al. · 2022

Detection and recognition of volatile organic compounds (VOCs) are crucial in many applications. While pure VOCs can be detected by various sensors, the discrimination of VOCs in mixtures, especially of similar molecules, is hindered by cr…

Hybridization from Guest–Host Interactions Reduces the Thermal Conductivity of Metal–Organic Frameworks Open

Mallory E. DeCoster, Hasan Babaei, Sangeun Jung, Zeinab Mohamed Hassan, John T. Gaskins , et al. · 2022

We experimentally and theoretically investigate the thermal conductivity and mechanical properties of polycrystalline HKUST-1 metal–organic frameworks (MOFs) infiltrated with three guest molecules: tetracyanoquinodimethane (TCNQ), 2,3,5,6-…

Designing optimal core–shell MOFs for direct air capture Open

Paul Boone, Yiwen He, Austin Lieber, Janice A. Steckel, Nathaniel L. Rosi , et al. · 2022

Metal–organic frameworks (MOFs) can selectively adsorb CO 2 , but are often ineffective in the presence of H 2 O, which binds more strongly. By selecting MOF ‘shells’ to keep water out of MOF ‘cores’ this limitation may be overcome.

MOFUN: a Python package for molecular find and replace Open

Paul Boone, Christopher E. Wilmer · 2022

MOFUN is an open-source Python package that can find and replace molecular substructures in a larger, potentially periodic, system.

Core-Shell Metal-Organic-Frameworks for Direct Air Capture Open

Katherine Hornbostel, Paul Boone, Yiwen He, Austin Lieber, Janice A. Steckel , et al. · 2022

A Note from the Editors Open

Peter Rizun, Christopher E. Wilmer · 2021

As we are all well aware, the past year has had its ups and downs, both in academia and in a broader context.But despite the challenges that this year presented to the researchers and innovators in the cryptocurrency community-as well as t…

A Note from the Editors Open

Christopher E. Wilmer · 2020

The end of 2020 marks five years of publishing for Ledger, and we are proud to have been able to continue our mission to provide an avenue for high-quality, peer-reviewed blockchain research even during what has been a challenging year for…

Enhanced Thermal Conductivity in a Diamine-Appended Metal–Organic Framework as a Result of Cooperative CO2 Adsorption Open

Hasan Babaei, Jung‐Hoon Lee, Matthew N. Dods, Christopher E. Wilmer, Jeffrey R. Long · 2020

Diamine-appended variants of the metal-organic framework M₂(dobpdc) (M = Mg, Mn, Fe, Co, Zn; dobpdc^4- = 4,4'-dioxidobiphenyl-3,3'-dicarboxylate) exhibit exceptional CO₂ capture properties owing to a unique …

Observation of reduced thermal conductivity in a metal-organic framework due to the presence of adsorbates Open

Hasan Babaei, Mallory E. DeCoster, Minyoung Jeong, Zeinab Mohamed Hassan, Timur İslamoğlu , et al. · 2020

Genetic Algorithm Design of MOF-based Gas Sensor Arrays for CO2-in-Air Sensing Open

B. Day, Christopher E. Wilmer · 2020

Gas sensor arrays, also known as electronic noses, leverage a diverse set of materials to identify the components of complex gas mixtures. Metal-organic frameworks (MOFs) have emerged as promising materials for electronic noses due to thei…

Genetic Algorithm Design of MOF-Based Gas Sensor Arrays for CO2-in-Air Sensing Open

B. Day, Christopher E. Wilmer · 2019

Gas sensor arrays, also known as electronic noses, leverage a diverse set of materials to identify the components of complex gas mixtures. Metal-organic frameworks (MOFs) have emerged as promising materials for electronic noses due to thei…

A Note from the Editors Open

Christopher E. Wilmer · 2019

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Silver Nanofilament Formation Dynamics in a Polymer‐Ionic Liquid Thin Film by Direct Write Open

Zhongmou Chao, Kutay B. Sezginel, Ke Xu, Garrison M. Crouch, Abigale E. Gray , et al. · 2019

Silver nanofilament formation dynamics are reported for an ionic liquid (IL)‐filled solid polymer electrolyte prepared by a direct‐write process using a conductive atomic force microscope (C‐AFM). Filaments are electrochemically formed at …

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

Árni Sturluson, Melanie T. Huynh, Alec Kaija, Caleb Laird, Sunghyun Yoon , et al. · 2019

Metal-organic frameworks (MOFs) are highly tuneable, extended-network, crystalline, nanoporous materials with applications in gas storage, separations, and sensing. We review how molecular models and simulations of gas adsorption in MOFs h…

The Role of Molecular Modeling & Simulation in the Discovery and Deployment of Metal-Organic Frameworks for Gas Storage and Separation Open

Árni Sturluson, Melanie T. Huynh, Alec Kaija, Caleb Laird, Sunghyun Yoon , et al. · 2019

Metal-organic frameworks (MOFs) are highly tunable, extended-network, crystalline, nanoporous materials with applications in gas storage, separations, and sensing. We review how molecular models and simulations of gas adsorption in MOFs ha…

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