Combining Machine Learning and Molecular Simulations to Unlock Gas Separation Potentials of MOF Membranes and MOF/Polymer MMMs

Predicting of Covalent Organic Frameworks for Membrane-based Isobutene/1,3-Butadiene Separation: Combining Molecular Simulation and Machine Learning

(2022) Xiaohao Cao et al.   CHEMICAL RESEARCH IN CHINESE UNIVERSITIES

Machine Learning-Assisted Computational Screening of Metal-Organic Frameworks for Atmospheric Water Harvesting

(2022) Lifeng Li et al.   Nanomaterials

Machine-Learning-Assisted High-Throughput computational screening of Metal–Organic framework membranes for hydrogen separation

(2022) Xiangning Bai et al.   CHEMICAL ENGINEERING JOURNAL

Multiscale Computational Screening of Metal–Organic Frameworks for Kr/Xe Adsorption Separation: A Structure–Property Relationship-Based Screening Strategy

(2021) Wang-qiang Lin et al.   ACS Applied Materials & Interfaces

Machine Learning Meets with Metal Organic Frameworks for Gas Storage and Separation

(2021) Cigdem Altintas et al.   Journal of Chemical Information and Modeling

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

(2021) Zhiwei Qiao et al.   Journal of Physical Chemistry C

Machine learning and descriptor selection for the computational discovery of metal-organic frameworks

(2021) Krishnendu Mukherjee et al.   MOLECULAR SIMULATION

XGBoost: An Optimal Machine Learning Model with Just Structural Features to Discover MOF Adsorbents of Xe/Kr

(2021) Heng Liang et al.   ACS Omega

Machine learning using host/guest energy histograms to predict adsorption in metal–organic frameworks: Application to short alkanes and Xe/Kr mixtures

(2021) Zhao Li et al.   JOURNAL OF CHEMICAL PHYSICS

Accelerating the Selection of Covalent Organic Frameworks with Automated Machine Learning

(2021) Peisong Yang et al.   ACS Omega

Prediction of O2/N2 Selectivity in Metal–Organic Frameworks via High-Throughput Computational Screening and Machine Learning

(2021) Ibrahim B. Orhan et al.   ACS Applied Materials & Interfaces

Rapid Screening of Metal–Organic Frameworks for Propane/Propylene Separation by Synergizing Molecular Simulation and Machine Learning

(2021) Hongjian Tang et al.   ACS Applied Materials & Interfaces

Machine learning and in-silico screening of metal–organic frameworks for O2/N2 dynamic adsorption and separation

(2021) Yaling Yan et al.   CHEMICAL ENGINEERING JOURNAL

Fine-Tuning a Robust Metal–Organic Framework toward Enhanced Clean Energy Gas Storage

(2021) Zhijie Chen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

MOF-based MMMs breaking the upper bounds of polymers for a large variety of gas separations

(2021) Hilal Daglar et al.   SEPARATION AND PURIFICATION TECHNOLOGY

Matrimid® 5218 based mixed matrix membranes containing metal organic frameworks (MOFs) for helium separation

(2020) Ali Akbari et al.   CHEMICAL ENGINEERING AND PROCESSING-PROCESS INTENSIFICATION

Impact of Chemical Features on Methane Adsorption by Porous Materials at Varying Pressures

(2020) Maryam Pardakhti et al.   Journal of Physical Chemistry C

MOF-Based Membranes for Gas Separations

(2020) Qihui Qian et al.   CHEMICAL REVIEWS

Exploring the performance limits of MOF/polymer MMMs for O2/N2 separation using computational screening

(2020) Hilal Daglar et al.   JOURNAL OF MEMBRANE SCIENCE

Do New MOFs Perform Better for CO2 Capture and H2 Purification? Computational Screening of the Updated MOF Database

(2020) Gokay Avci et al.   ACS Applied Materials & Interfaces

Machine Learning-Aided Computational Study of Metal–Organic Frameworks for Sour Gas Sweetening

(2020) Eun Hyun Cho et al.   Journal of Physical Chemistry C

Gas Transport Properties of the Metal–Organic Framework (MOF)-Assisted Polymer of Intrinsic Microporosity (PIM-1) Thin-Film Composite Membranes

(2020) Elvin Aliyev et al.   ACS Sustainable Chemistry & Engineering

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

(2019) Hana Dureckova et al.   Journal of Physical Chemistry C

Computational Screening of Metal–Organic Framework Membranes for the Separation of 15 Gas Mixtures

(2019) Wenyuan Yang et al.   Nanomaterials

Large-Scale Computational Screening of Metal Organic Framework (MOF) Membranes and MOF-Based Polymer Membranes for H2/N2 Separations

(2019) Ayda Nemati Vesali Azar et al.   ACS Sustainable Chemistry & Engineering

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

(2019) Yongchul G. Chung et al.   JOURNAL OF CHEMICAL AND ENGINEERING DATA

Toward the inverse design of MOF membranes for efficient D2/H2 separation by combination of physics-based and data-driven modeling

(2019) Musen Zhou et al.   JOURNAL OF MEMBRANE SCIENCE

Perspective on Gas Separation Membrane Materials from Process Economics Point of View

(2019) Yong Ding   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Computational Screening of Metal–Organic Frameworks for Membrane-Based CO2/N2/H2O Separations: Best Materials for Flue Gas Separation

(2018) Hilal Daglar et al.   Journal of Physical Chemistry C

Reversible adsorption of nitrogen dioxide within a robust porous metal–organic framework

(2018) Xue Han et al.   NATURE MATERIALS

Computer simulations of 4240 MOF membranes for H2/CH4 separations: insights into structure–performance relations

(2018) Cigdem Altintas et al.   Journal of Materials Chemistry A

Screening and Design of Covalent Organic Framework Membranes for CO2/CH4 Separation

(2018) Tongan Yan et al.   ACS Sustainable Chemistry & Engineering

Molecular Simulations of MOF Membranes and Performance Predictions of MOF/Polymer Mixed Matrix Membranes for CO2/CH4 Separations

(2018) Cigdem Altintas et al.   ACS Sustainable Chemistry & Engineering

Metal–Organic Framework Membranes: From Fabrication to Gas Separation

(2018) Osama Shekhah et al.   Crystals

Chemically intuited, large-scale screening of MOFs by machine learning techniques

(2017) Giorgos Borboudakis et al.   npj Computational Materials

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

(2015) David Dubbeldam et al.   MOLECULAR SIMULATION

Rapid and Accurate Machine Learning Recognition of High Performing Metal Organic Frameworks for CO2 Capture

(2014) Michael Fernandez et al.   Journal of Physical Chemistry Letters

MIL-53 frameworks in mixed-matrix membranes

(2014) Josephine O. Hsieh et al.   MICROPOROUS AND MESOPOROUS MATERIALS

Enhanced gas separation through well-intergrown MOF membranes: seed morphology and crystal growth effects

(2013) Yiyin Mao et al.   Journal of Materials Chemistry A

Helium Recovery by a Cu-BTC Metal–Organic-Framework Membrane

(2012) Fa Cao et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Metal–Organic Framework Materials with Ultrahigh Surface Areas: Is the Sky the Limit?

(2012) Omar K. Farha et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Formation mechanism of metal–organic framework membranes derived from reactive seeding approach

(2012) Jiangpu Nan et al.   MICROPOROUS AND MESOPOROUS MATERIALS

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

(2011) Thomas F. Willems et al.   MICROPOROUS AND MESOPOROUS MATERIALS

Large-scale screening of hypothetical metal–organic frameworks

(2011) Christopher E. Wilmer et al.   Nature Chemistry

A randomized algorithm for the decomposition of matrices

(2010) Per-Gunnar Martinsson et al.   APPLIED AND COMPUTATIONAL HARMONIC ANALYSIS

Towards rapid computational screening of metal-organic frameworks for carbon dioxide capture: Calculation of framework charges via charge equilibration

(2010) Christopher E. Wilmer et al.   CHEMICAL ENGINEERING JOURNAL

Can Metal-Organic Framework Materials Play a Useful Role in Large-Scale Carbon Dioxide Separations?

(2010) Seda Keskin et al.   ChemSusChem

Assessment of a Metal−Organic Framework Membrane for Gas Separations Using Atomically Detailed Calculations: CO2, CH4, N2, H2Mixtures in MOF-5

(2008) Seda Keskin et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

The upper bound revisited

(2008) Lloyd M. Robeson   JOURNAL OF MEMBRANE SCIENCE