Molecular simulations of MOF membranes for separation of ethane/ethene and ethane/methane mixtures

The Influence of Intrinsic Framework Flexibility on Adsorption in Nanoporous Materials

(2017) Matthew Witman et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Computational screening of MOFs for C 2 H 6 /C 2 H 4 and C 2 H 6 /CH 4 separations

(2016) Cigdem Altintas et al.   CHEMICAL ENGINEERING SCIENCE

Computational characterization and prediction of metal–organic framework properties

(2016) François-Xavier Coudert et al.   COORDINATION CHEMISTRY REVIEWS

Relationship between mixed and pure gas self-diffusion for ethane and ethene in ZIF-8/6FDA-DAM mixed-matrix membrane by pulsed field gradient NMR

(2016) Robert Mueller et al.   JOURNAL OF MEMBRANE SCIENCE

Computational assessment of MOF membranes for CH 4 /H 2 separations

(2016) Ilknur Erucar et al.   JOURNAL OF MEMBRANE SCIENCE

Enhanced ethylene separation and plasticization resistance in polymer membranes incorporating metal–organic framework nanocrystals

(2016) Jonathan E. Bachman et al.   NATURE MATERIALS

Understanding Gas Adsorption Selectivity in IRMOF-8 Using Molecular Simulation

(2015) Renjith S. Pillai et al.   ACS Applied Materials & Interfaces

Highly selective adsorption of ethylene over ethane in a MOF featuring the combination of open metal site and π-complexation

(2015) Yiming Zhang et al.   CHEMICAL COMMUNICATIONS

Adsorption and separation of ethane/ethylene on ZIFs with various topologies: Combining GCMC simulation with the ideal adsorbed solution theory (IAST)

(2015) Ying Wu et al.   CHEMICAL ENGINEERING SCIENCE

Diffusion of methane and other alkanes in metal-organic frameworks for natural gas storage

(2015) Bhaskarjyoti Borah et al.   CHEMICAL ENGINEERING SCIENCE

Multivariable linear models of structural parameters to predict methane uptake in metal–organic frameworks

(2015) Kutay Berk Sezginel et al.   CHEMICAL ENGINEERING SCIENCE

Identifying Highly Selective Metal Organic Frameworks for CH4/H2 Separations Using Computational Tools

(2015) Yasemin Basdogan et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Application of MD Simulations to Predict Membrane Properties of MOFs

(2015) Elda Adatoz et al.   Journal of Nanomaterials

Molecular Simulation Studies of the Diffusion of Methane, Ethane, Propane, and Propylene in ZIF-8

(2015) Panagiotis Krokidas et al.   Journal of Physical Chemistry C

Temperature and Loading-Dependent Diffusion of Light Hydrocarbons in ZIF-8 as Predicted Through Fully Flexible Molecular Simulations

(2015) Ross J. Verploegh et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Adsorptive Separation of Olefin/Paraffin Mixtures with ZIF-4

(2015) Martin Hartmann et al.   LANGMUIR

Separation of C3H8 and C2H6 from CH4 in polyurethane–zeolite 4Å and ZSM-5 mixed matrix membranes

(2015) Iman Tirouni et al.   SEPARATION AND PURIFICATION TECHNOLOGY

Computation-Ready, Experimental Metal–Organic Frameworks: A Tool To Enable High-Throughput Screening of Nanoporous Crystals

(2014) Yongchul G. Chung et al.   CHEMISTRY OF MATERIALS

Separation of C2Hydrocarbons by Porous Materials: Metal Organic Frameworks as Platform

(2014) Debasis Banerjee et al.   COMMENTS ON INORGANIC CHEMISTRY

Highly permeable zeolitic imidazolate framework (ZIF)-71 nano-particles enhanced polyimide membranes for gas separation

(2014) Susilo Japip et al.   JOURNAL OF MEMBRANE SCIENCE

Computational Screening of Porous Coordination Networks for Adsorption and Membrane-Based Gas Separations

(2014) Tugba Nur Ozturk et al.   Journal of Physical Chemistry C

Computational approaches to study adsorption in MOFs with unsaturated metal sites

(2014) Michael Fischer et al.   MOLECULAR SIMULATION

Membrane-based ethylene/ethane separation: The upper bound and beyond

(2013) Meha Rungta et al.   AICHE JOURNAL

Gram-scale, high-yield synthesis of a robust metal–organic framework for storing methane and other gases

(2013) Christopher E. Wilmer et al.   Energy & Environmental Science

High CO2 Selectivity of an Amine-Functionalized Metal Organic Framework in Adsorption-Based and Membrane-Based Gas Separations

(2013) Ilknur Erucar et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Separation performance of poly(urethane–urea) membranes in the separation of C2 and C3 hydrocarbons from methane

(2013) Afsaneh Khosravi et al.   JOURNAL OF MEMBRANE SCIENCE

Ethene/Ethane and Propene/Propane Separation via the Olefin and Paraffin Selective Metal–Organic Framework Adsorbents CPO-27 and ZIF-8

(2013) Ulrike Böhme et al.   LANGMUIR

The importance of lattice flexibility for the migration of ethane in ZIF-8: Molecular dynamics simulations

(2013) T. Chokbunpiam et al.   MICROPOROUS AND MESOPOROUS MATERIALS

Simulation of separation of C2H6from CH4using zeolitic imidazolate frameworks

(2013) Haichao Guo et al.   MOLECULAR SIMULATION

Organosilica-Functionalized Zeolitic Imidazolate Framework ZIF-90 Membrane with High Gas-Separation Performance

(2012) Aisheng Huang et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

A comparative study of CO2, CH4 and N2 adsorption in ZIF-8, Zeolite-13X and BPL activated carbon

(2012) Joe McEwen et al.   CHEMICAL PHYSICS

Quantifying Large Effects of Framework Flexibility on Diffusion in MOFs: CH4and CO2in ZIF-8

(2012) Emmanuel Haldoupis et al.   CHEMPHYSCHEM

Metal–organic frameworks with potential for energy-efficient adsorptive separation of light hydrocarbons

(2012) Yabing He et al.   Energy & Environmental Science

Luminescent Li-Based Metal–Organic Framework Tailored for the Selective Detection of Explosive Nitroaromatic Compounds: Direct Observation of Interaction Sites

(2012) Tae Kyung Kim et al.   INORGANIC CHEMISTRY

Mixed matrix membranes containing MOFs for ethylene/ethane separation Part A: Membrane preparation and characterization

(2012) Jeroen Ploegmakers et al.   JOURNAL OF MEMBRANE SCIENCE

Unexpected Molecular Sieving Properties of Zeolitic Imidazolate Framework-8

(2012) Chen Zhang et al.   Journal of Physical Chemistry Letters

Self-Diffusion of Chain Molecules in the Metal–Organic Framework IRMOF-1: Simulation and Experiment

(2012) Denise C. Ford et al.   Journal of Physical Chemistry Letters

Hydrocarbon Separations in a Metal-Organic Framework with Open Iron(II) Coordination Sites

(2012) E. D. Bloch et al.   SCIENCE

Microporous metal-organic framework with potential for carbon dioxide capture at ambient conditions

(2012) Shengchang Xiang et al.   Nature Communications

Sharp separation of C2/C3 hydrocarbon mixtures by zeolitic imidazolate framework-8 (ZIF-8) membranes synthesized in aqueous solutions

(2011) Yichang Pan et al.   CHEMICAL COMMUNICATIONS

Review and Analysis of Molecular Simulations of Methane, Hydrogen, and Acetylene Storage in Metal–Organic Frameworks

(2011) Rachel B. Getman et al.   CHEMICAL REVIEWS

A Microporous Metal-Organic Framework for Highly Selective Separation of Acetylene, Ethylene, and Ethane from Methane at Room Temperature

(2011) Yabing He et al.   CHEMISTRY-A EUROPEAN JOURNAL

Acentric and chiral four-connected metal–organic frameworks based on the racemic binaphthol-like chiral ligand of 4-(1-H(or methyl)-imidaozol-1-yl)benzoic acid

(2011) Ke-Hui Cui et al.   CRYSTENGCOMM

Effect of the Methanol-to-Olefin Conversion on the PFG NMR Self-Diffusivities of Ethane and Ethene in Large-Crystalline SAPO-34

(2011) Weili Dai et al.   Journal of Physical Chemistry C

Adsorption of Ethane, Ethylene, Propane, and Propylene on a Magnesium-Based Metal–Organic Framework

(2011) Zongbi Bao et al.   LANGMUIR

Zeolitic imidazolate frameworks for separation of binary mixtures of CO2, CH4, N2 and H2: A computer simulation investigation

(2011) Anna Battisti et al.   MICROPOROUS AND MESOPOROUS MATERIALS

Ethene/ethane mixture diffusion in the MOF sieve ZIF-8 studied by MAS PFG NMR diffusometry

(2011) Christian Chmelik et al.   MICROPOROUS AND MESOPOROUS MATERIALS

Computational structure characterisation tools in application to ordered and disordered porous materials

(2011) Lev Sarkisov et al.   MOLECULAR SIMULATION

Separation of a binary mixture of ethylene and ethane by adsorption on Na-ETS-10

(2010) Meng Shi et al.   CHEMICAL ENGINEERING SCIENCE

Comparative Study of Separation Performance of COFs and MOFs for CH4/CO2/H2Mixtures

(2010) Yunhua Liu et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Adsorption Kinetics and Equilibria of Carbon Dioxide, Ethylene, and Ethane on 4A(CECA) Zeolite

(2010) A. Romero-Pérez et al.   JOURNAL OF CHEMICAL AND ENGINEERING DATA

Ethene/ethane separation by the MOF membrane ZIF-8: Molecular correlation of permeation, adsorption, diffusion

(2010) Helge Bux et al.   JOURNAL OF MEMBRANE SCIENCE

Ethane/Ethene Separation Turned on Its Head: Selective Ethane Adsorption on the Metal−Organic Framework ZIF-7 through a Gate-Opening Mechanism

(2010) Canan Gücüyener et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Adsorption of CO2, CH4, and N2on Zeolitic Imidazolate Frameworks: Experiments and Simulations

(2009) Javier Pérez-Pellitero et al.   CHEMISTRY-A EUROPEAN JOURNAL

Efficient Methods for Screening of Metal Organic Framework Membranes for Gas Separations Using Atomically Detailed Models

(2009) Seda Keskin et al.   LANGMUIR

The upper bound revisited

(2008) Lloyd M. Robeson   JOURNAL OF MEMBRANE SCIENCE

Force Field Validation for Molecular Dynamics Simulations of IRMOF-1 and Other Isoreticular Zinc Carboxylate Coordination Polymers

(2008) Jeffery A. Greathouse et al.   Journal of Physical Chemistry C

Diffusion and Separation of CO2and CH4in Silicalite, C168Schwarzite, and IRMOF-1: A Comparative Study from Molecular Dynamics Simulation

(2008) Ravichandar Babarao et al.   LANGMUIR

Adsorption and diffusion of hydrogen and methane in 2D covalent organic frameworks

(2008) G. Garberoglio et al.   MICROPOROUS AND MESOPOROUS MATERIALS