Cargando…

Multi-Level Computational Screening of in Silico Designed MOFs for Efficient SO(2) Capture

[Image: see text] SO(2) presence in the atmosphere can cause significant harm to the human and environment through acid rain and/or smog formation. Combining the operational advantages of adsorption-based separation and diverse nature of metal–organic frameworks (MOFs), cost-effective separation pro...

Descripción completa

Detalles Bibliográficos
Autores principales:	Demir, Hakan, Keskin, Seda
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2022
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9207907/ https://www.ncbi.nlm.nih.gov/pubmed/35747510 http://dx.doi.org/10.1021/acs.jpcc.2c00227

Ejemplares similares

Do New MOFs Perform Better for CO(2) Capture and H(2) Purification? Computational Screening of the Updated MOF Database
por: Avci, Gokay, et al.
Publicado: (2020)

Computational Screening of MOFs for Acetylene Separation
por: Nemati Vesali Azar, Ayda, et al.
Publicado: (2018)

Computational investigation of multifunctional MOFs for adsorption and membrane-based separation of CF(4)/CH(4), CH(4)/H(2), CH(4)/N(2), and N(2)/H(2) mixtures
por: Demir, Hakan, et al.
Publicado: (2022)

High-Throughput Screening of MOF Adsorbents and Membranes for H(2) Purification and CO(2) Capture
por: Avci, Gokay, et al.
Publicado: (2018)

Zr-MOFs for CF(4)/CH(4), CH(4)/H(2), and CH(4)/N(2) separation: towards the goal of discovering stable and effective adsorbents
por: Demir, Hakan, et al.
Publicado: (2021)

Large-Scale Computational Screening of Metal Organic Framework (MOF) Membranes and MOF-Based Polymer Membranes for H(2)/N(2) Separations
por: Azar, Ayda Nemati Vesali, et al.
Publicado: (2019)

Effects of Force Field Selection on the Computational Ranking of MOFs for CO(2) Separations
por: Dokur, Derya, et al.
Publicado: (2018)

Database for CO(2) Separation Performances of MOFs Based on Computational Materials Screening
por: Altintas, Cigdem, et al.
Publicado: (2018)

Molecular Simulations of MOF Membranes and Performance Predictions of MOF/Polymer Mixed Matrix Membranes for CO(2)/CH(4) Separations
por: Altintas, Cigdem, et al.
Publicado: (2018)

Computational Investigation of Dual Filler-Incorporated Polymer Membranes for Efficient CO(2) and H(2) Separation: MOF/COF/Polymer Mixed Matrix Membranes
por: Aydin, Sena, et al.
Publicado: (2023)

Combining Machine Learning and Molecular Simulations to Unlock Gas Separation Potentials of MOF Membranes and MOF/Polymer MMMs
por: Daglar, Hilal, et al.
Publicado: (2022)

Capture of toxic gases in MOFs: SO(2), H(2)S, NH(3) and NO(x)
por: Martínez-Ahumada, Eva, et al.
Publicado: (2021)

In silico design and screening of hypothetical MOF-74 analogs and their experimental synthesis
por: Witman, Matthew, et al.
Publicado: (2016)

Recent advances in simulating gas permeation through MOF membranes
por: Daglar, Hilal, et al.
Publicado: (2021)

Molecular simulations of MOF membranes for separation of ethane/ethene and ethane/methane mixtures
por: Altintas, Cigdem, et al.
Publicado: (2017)

MOF/COF hybrids as next generation materials for energy and biomedical applications
por: Altintas, Cigdem, et al.
Publicado: (2022)

Computer simulations of 4240 MOF membranes for H(2)/CH(4) separations: insights into structure–performance relations
por: Altintas, Cigdem, et al.
Publicado: (2018)

Unlocking the Effect of H(2)O on CO(2) Separation Performance of Promising MOFs Using Atomically Detailed Simulations
por: Erucar, Ilknur, et al.
Publicado: (2020)

Simulation of H(2)/CH(4) mixture permeation through MOF membranes using non-equilibrium molecular dynamics
por: Velioglu, Sadiye, et al.
Publicado: (2019)

A Combined Experimental and Computational Study on the Adsorption Sites of Zinc-Based MOFs for Efficient Ammonia Capture
por: Zhang, Dongli, et al.
Publicado: (2022)

In Silico Tuning of the Pore Surface Functionality in Al-MOFs for Trace CH(3)I Capture
por: Wu, Xiaoyu, et al.
Publicado: (2021)

Effect of Metal–Organic Framework (MOF) Database Selection on the Assessment of Gas Storage and Separation Potentials of MOFs
por: Daglar, Hilal, et al.
Publicado: (2021)

Integrating Molecular Simulations with Machine Learning Guides in the Design and Synthesis of [BMIM][BF(4)]/MOF Composites for CO(2)/N(2) Separation
por: Daglar, Hilal, et al.
Publicado: (2023)

Implementation of a Core–Shell Design Approach for Constructing MOFs for CO(2) Capture
por: He, Yiwen, et al.
Publicado: (2023)

Exquisitely Constructing a Robust MOF with Dual Pore Sizes for Efficient CO(2) Capture
por: Li, Yanxi, et al.
Publicado: (2023)

High-Throughput Computational Screening of the Metal Organic Framework Database for CH(4)/H(2) Separations
por: Altintas, Cigdem, et al.
Publicado: (2018)

Computational Screening of Metal–Organic Frameworks for Membrane-Based CO(2)/N(2)/H(2)O Separations: Best Materials for Flue Gas Separation
por: Daglar, Hilal, et al.
Publicado: (2018)

MIL‐53(Al) as a Versatile Platform for Ionic‐Liquid/MOF Composites to Enhance CO(2) Selectivity over CH(4) and N(2)
por: Kavak, Safiyye, et al.
Publicado: (2019)

Amine-Functionalized Covalent Organic Framework for Efficient SO(2) Capture with High Reversibility
por: Lee, Gang-Young, et al.
Publicado: (2017)

High-Selective CO(2) Capture in Amine-Decorated Al-MOFs
por: Wan, Yinji, et al.
Publicado: (2022)

Coordination Driven Capture of Nicotine Inside a Mesoporous MOF
por: Balestri, Davide, et al.
Publicado: (2017)

Capture, Storage, and Release of Oxygen by Metal–Organic Frameworks (MOFs)
por: Sutton, Ashley L., et al.
Publicado: (2022)

Tailoring Amine-Functionalized Ti-MOFs via a Mixed Ligands Strategy for High-Efficiency CO(2) Capture
por: Wan, Yinji, et al.
Publicado: (2021)

Design and various in silico studies of the novel curcumin derivatives as potential candidates against COVID-19 -associated main enzymes
por: Alici, Hakan, et al.
Publicado: (2022)

The development of a comprehensive toolbox based on multi-level, high-throughput screening of MOFs for CO/N(2) separations
por: Rampal, Nakul, et al.
Publicado: (2021)

Selectivity of MOFs and Silica Nanoparticles in CO(2) Capture from Flue Gases
por: Bucura, Felicia, et al.
Publicado: (2023)

Microscopic insight into the shaping of MOFs and its impact on CO(2) capture performance
por: Naskar, Supriyo, et al.
Publicado: (2023)

Fluorinated MOF platform for selective removal and sensing of SO(2) from flue gas and air
por: Tchalala, M. R., et al.
Publicado: (2019)

SO(2) Capture Using Porous Organic Cages
por: Martínez‐Ahumada, Eva, et al.
Publicado: (2021)

Flying MOFs: polyamine-containing fluidized MOF/SiO(2) hybrid materials for CO(2) capture from post-combustion flue gas
por: Luz, Ignacio, et al.
Publicado: (2018)

Cannot write session to /tmp/vufind_sessions/sess_eak8hkvfl0iuoll9727jp7hjrp