Computational screening of porous carbons, zeolites, and metal organic frameworks for desulfurization and decarburization of biogas, natural gas, and flue gas

Adsorption and separation of CH4/CO2/N2/H2/CO mixtures in hexagonally ordered carbon nanopipes CMK-5

(2011) Xuan Peng et al.   CHEMICAL ENGINEERING SCIENCE

Simultaneous Adsorption of H2S and CO2on Triamine-Grafted Pore-Expanded Mesoporous MCM-41 Silica

(2011) Youssef Belmabkhout et al.   ENERGY & FUELS

Capture of Trace Sulfur Gases from Binary Mixtures by Single-Walled Carbon Nanotube Arrays: A Molecular Simulation Study

(2011) Wenjuan Wang et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Computer simulations for the adsorption and separation of CO2/CH4/H2/N2 gases by UMCM-1 and UMCM-2 metal organic frameworks

(2011) Xuan Peng et al.   JOURNAL OF MATERIALS CHEMISTRY

Molecular Insight into the Adsorption of H2S in the Flexible MIL-53(Cr) and Rigid MIL-47(V) MOFs: Infrared Spectroscopy Combined to Molecular Simulations

(2011) Lomig Hamon et al.   Journal of Physical Chemistry C

Metal−Organic Frameworks as Adsorbents for Hydrogen Purification and Precombustion Carbon Dioxide Capture

(2011) Zoey R. Herm et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Doping of Alkali, Alkaline-Earth, and Transition Metals in Covalent-Organic Frameworks for Enhancing CO2 Capture by First-Principles Calculations and Molecular Simulations

(2010) Jianhui Lan et al.   ACS Nano

Metal-Organic Frameworks with Incorporated Carbon Nanotubes: Improving Carbon Dioxide and Methane Storage Capacities by Lithium Doping

(2010) Zhonghua Xiang et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Carbon Dioxide Capture: Prospects for New Materials

(2010) Deanna M. D'Alessandro et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Computer simulation for storage of methane and capture of carbon dioxide in carbon nanoscrolls by expansion of interlayer spacing

(2010) Xuan Peng et al.   CARBON

MOF-74 building unit has a direct impact on toxic gas adsorption

(2010) T. Grant Glover et al.   CHEMICAL ENGINEERING SCIENCE

Multiscale simulation and modelling of adsorptive processes for energy gas storage and carbon dioxide capture in porous coordination frameworks

(2010) Zhonghua Xiang et al.   Energy & Environmental Science

Isothermal versus Non-isothermal Adsorption−Desorption Cycling of Triamine-Grafted Pore-Expanded MCM-41 Mesoporous Silica for CO2Capture from Flue Gas

(2010) Youssef Belmabkhout et al.   ENERGY & FUELS

Computational Study on Purification of CO2from Natural Gas by C60Intercalated Graphite

(2010) Xuan Peng et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Hollow Fiber Sorbents for Desulfurization of Natural Gas

(2010) Dhaval A. Bhandari et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Parallel Tempering Simulations of Liquid-Phase Adsorption of n-Alkane Mixtures in Zeolite LTA-5A

(2010) Sudeep Punnathanam et al.   Journal of Physical Chemistry C

Diffusion of Water in Zeolites Na A and NaCa A: A Molecular Dynamics Simulation Study

(2010) Pierfranco Demontis et al.   Journal of Physical Chemistry C

Atomistic Simulations for Adsorption, Diffusion, and Separation of Gas Mixtures in Zeolite Imidazolate Frameworks

(2010) Seda Keskin   Journal of Physical Chemistry C

A Combined Experimental−Computational Investigation of Carbon Dioxide Capture in a Series of Isoreticular Zeolitic Imidazolate Frameworks

(2010) William Morris et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Purification and upgrading of biogas by pressure swing adsorption on synthetic and natural zeolites

(2010) A. Alonso-Vicario et al.   MICROPOROUS AND MESOPOROUS MATERIALS

Lithium-Doped 3D Covalent Organic Frameworks: High-Capacity Hydrogen Storage Materials

(2009) Dapeng Cao et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Using molecular simulation to characterise metal–organic frameworks for adsorption applications

(2009) Tina Düren et al.   CHEMICAL SOCIETY REVIEWS

Recent advances on simulation and theory of hydrogen storage in metal–organic frameworks and covalent organic frameworks

(2009) Sang Soo Han et al.   CHEMICAL SOCIETY REVIEWS

Industrial applications of metal–organic frameworks

(2009) Alexander U. Czaja et al.   CHEMICAL SOCIETY REVIEWS

Selective gas adsorption and separation in metal–organic frameworks

(2009) Jian-Rong Li et al.   CHEMICAL SOCIETY REVIEWS

Molecular Simulation of Water/Alcohol Mixtures’ Adsorption and Diffusion in Zeolite 4A Membranes

(2009) Jian Yang Wu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Transferable Force Field for Carbon Dioxide Adsorption in Zeolites

(2009) Almudena García-Sánchez et al.   Journal of Physical Chemistry C

Unique Hydrogen-Bonded Structure of Water around Ca Ions Confined in Carbon Slit Pores

(2009) Tomonori Ohba et al.   Journal of Physical Chemistry C

Unprecedentedly High Selective Adsorption of Gas Mixtures inrhoZeolite-like Metal−Organic Framework: A Molecular Simulation Study

(2009) Ravichandar Babarao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Comparative Study of Hydrogen Sulfide Adsorption in the MIL-53(Al, Cr, Fe), MIL-47(V), MIL-100(Cr), and MIL-101(Cr) Metal−Organic Frameworks at Room Temperature

(2009) Lomig Hamon et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

High Capacity Hydrogen Adsorption in Cu(II) Tetracarboxylate Framework Materials: The Role of Pore Size, Ligand Functionalization, and Exposed Metal Sites

(2009) Xiang Lin et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Screening of Metal−Organic Frameworks for Carbon Dioxide Capture from Flue Gas Using a Combined Experimental and Modeling Approach

(2009) A. Özgür Yazaydın et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Comparative Molecular Simulation Study of CO2/N2and CH4/N2Separation in Zeolites and Metal−Organic Frameworks

(2009) Bei Liu et al.   LANGMUIR

Computational Characterization of Hexagonally Ordered Carbon Nanopipes CMK-5 and Structural Optimization for H2Storage

(2009) Xuan Peng et al.   LANGMUIR

Grand canonical Monte Carlo simulation of methane–carbon dioxide mixtures on ordered mesoporous carbon CMK-1

(2009) Xuan Peng et al.   SEPARATION AND PURIFICATION TECHNOLOGY

Quasi-Elastic Neutron Scattering and Molecular Dynamics Study of Methane Diffusion in Metal Organic Frameworks MIL-47(V) and MIL-53(Cr)

(2008) Nilton Rosenbach et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Hydrogen sulphide removal from biogas by zeolite adsorptionPart I. GCMC molecular simulations

(2008) P COSOLI et al.   CHEMICAL ENGINEERING JOURNAL

Exceptionally high CO2 storage in covalent-organic frameworks: Atomistic simulation study

(2008) Ravichandar Babarao et al.   Energy & Environmental Science

Adsorption Equilibrium of Isobutane and 1-Butene in Zeolite 13X by Molecular Simulation

(2008) Miguel A. Granato et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Superior Sorbent for Natural Gas Desulfurization

(2008) Dennis Crespo et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Progress, Opportunities, and Challenges for Applying Atomically Detailed Modeling to Molecular Adsorption and Transport in Metal−Organic Framework Materials

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

Heterogeneity Characterization of Ordered Mesoporous Carbon Adsorbent CMK-1 for Methane and Hydrogen Storage: GCMC Simulation and Comparison with Experiment

(2008) Xuan Peng et al.   Journal of Physical Chemistry C

Enhanced H2Adsorption in Isostructural Metal−Organic Frameworks with Open Metal Sites: Strong Dependence of the Binding Strength on Metal Ions

(2008) Wei Zhou et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Molecular Screening of Metal−Organic Frameworks for CO2Storage

(2008) Ravichandar Babarao et al.   LANGMUIR

Molecular Simulations for Adsorptive Separation of CO2/CH4Mixture in Metal-Exposed, Catenated, and Charged Metal−Organic Frameworks

(2008) Ravichandar Babarao et al.   LANGMUIR

Metal-organic frameworks with high capacity and selectivity for harmful gases

(2008) D. Britt et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Investigation of sorption capacity of pumice for SO2 capture

(2008) Bahtiyar Ozturk et al.   PROCESS SAFETY AND ENVIRONMENTAL PROTECTION

High-Throughput Synthesis of Zeolitic Imidazolate Frameworks and Application to CO2Capture

(2008) Rahul Banerjee et al.   SCIENCE