Atomistic modeling toward high-efficiency carbon capture: A brief survey with a few illustrative examples

New materials for methane capture from dilute and medium-concentration sources

(2013) Jihan Kim et al.   Nature Communications

Modelling carbon dioxide solubility in ionic liquids

(2012) Soheil Mortazavi-Manesh et al.   CANADIAN JOURNAL OF CHEMICAL ENGINEERING

Diffusion in porous crystalline materials

(2012) Rajamani Krishna   CHEMICAL SOCIETY REVIEWS

Toward a Small Molecule, Biomimetic Carbonic Anhydrase Model: Theoretical and Experimental Investigations of a Panel of Zinc(II) Aza-Macrocyclic Catalysts

(2012) Lucas Koziol et al.   INORGANIC CHEMISTRY

Predicting Large CO2 Adsorption in Aluminosilicate Zeolites for Postcombustion Carbon Dioxide Capture

(2012) Jihan Kim et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

In silico screening of carbon-capture materials

(2012) Li-Chiang Lin et al.   NATURE MATERIALS

Atomistic modeling of CO2 capture in primary and tertiary amines – Heat of absorption and density changes

(2011) A. Maiti et al.   CHEMICAL PHYSICS LETTERS

Ionic liquids for CO2 capture using COSMO-RS: Effect of structure, properties and molecular interactions on solubility and selectivity

(2011) Kazi Z. Sumon et al.   FLUID PHASE EQUILIBRIA

Understanding the Physical Absorption of CO2in Ionic Liquids Using the COSMO-RS Method

(2011) Jose Palomar et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

CO2/N2Selectivity Prediction in Supported Ionic Liquid Membranes (SILMs) by COSMO-RS

(2011) Maria Gonzalez-Miquel et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Validation and Prediction of the Temperature-Dependent Henry's Constant for CO2–Ionic Liquid Systems Using the Conductor-like Screening Model for Realistic Solvation (COSMO-RS)

(2011) Yamini Sudha Sistla et al.   JOURNAL OF CHEMICAL AND ENGINEERING DATA

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

Carbon Dioxide Capture: Prospects for New Materials

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

The refined e-NRTL model applied to CO2–H2O–alkanolamine systems

(2010) Erik T. Hessen et al.   CHEMICAL ENGINEERING SCIENCE

Molecular dynamics simulations of imidazolium-based ionic liquid/water mixtures: Alkyl side chain length and anion effects

(2010) Shulu Feng et al.   FLUID PHASE EQUILIBRIA

Prediction of the Basicity of Aqueous Amine Solutions and the Species Distribution in the Amine−H2O−CO2System Using the COSMO-RS Method

(2010) Hidetaka Yamada et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

In silico screening of zeolite membranes for CO2 capture

(2010) Rajamani Krishna et al.   JOURNAL OF MEMBRANE SCIENCE

Molecular Simulation Studies of Separation of CO2/N2, CO2/CH4, and CH4/N2 by ZIFs

(2010) Bei Liu et al.   Journal of Physical Chemistry C

Molecular Design of High Capacity, Low Viscosity, Chemically Tunable Ionic Liquids for CO2 Capture

(2010) B. Gurkan et al.   Journal of Physical Chemistry Letters

Equimolar CO2Absorption by Anion-Functionalized Ionic Liquids

(2010) Burcu E. Gurkan et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Carbon Capture by Fossil Fuel Power Plants: An Economic Analysis

(2010) Özge İşlegen et al.   MANAGEMENT SCIENCE

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

(2009) Tina Düren et al.   CHEMICAL SOCIETY REVIEWS

Enhanced CO2Adsorption in Metal-Organic Frameworks via Occupation of Open-Metal Sites by Coordinated Water Molecules

(2009) A. Özgür Yazaydın et al.   CHEMISTRY OF MATERIALS

Theoretical Screening of Ionic Liquid Solvents for Carbon Capture

(2009) Amitesh Maiti   ChemSusChem

In Silico Prediction of Molecular Volumes, Heat Capacities, and Temperature-Dependent Densities of Ionic Liquids

(2009) Ulrich P. R. M. Preiss et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

A DFT study on the carbamates formation through the absorption of CO2 by AMP

(2009) Mohamed Ismael et al.   International Journal of Greenhouse Gas Control

Describing the Diffusion of Guest Molecules Inside Porous Structures

(2009) Rajamani Krishna   Journal of Physical Chemistry C

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

Investigating Cluster Formation in Adsorption of CO2, CH4, and Ar in Zeolites and Metal Organic Frameworks at Subcritical Temperatures

(2009) Rajamani Krishna et al.   LANGMUIR

Amine Scrubbing for CO2 Capture

(2009) G. T. Rochelle   SCIENCE

Screening of ionic liquids to capture CO2by COSMO-RS and experiments

(2008) Xiaochun Zhang et al.   AICHE JOURNAL

Molecular Simulations of Zeolites: Adsorption, Diffusion, and Shape Selectivity

(2008) Berend Smit et al.   CHEMICAL REVIEWS

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

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

Simulation of Enthalpy and Capacity of CO2Absorption by Aqueous Amine Systems

(2008) Nichola McCann et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Online NMR Spectroscopic Study of Species Distribution in MDEA−H2O−CO2and MDEA−PIP−H2O−CO2

(2008) Wolfram Böttinger et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

High temperature separation of carbon dioxide/hydrogen mixtures using facilitated supported ionic liquid membranes

(2008) Christina Myers et al.   JOURNAL OF MEMBRANE SCIENCE

The upper bound revisited

(2008) Lloyd M. Robeson   JOURNAL OF MEMBRANE SCIENCE

Atomistic Simulation of the Absorption of Carbon Dioxide and Water in the Ionic Liquid 1-n-Hexyl-3-methylimidazolium Bis(trifluoromethylsulfonyl)imide ([hmim][Tf2N]

(2008) Wei Shi et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Separation of CO2from CH4Using Mixed-Ligand Metal−Organic Frameworks

(2008) Youn-Sang Bae et al.   LANGMUIR

Molecular Screening of Metal−Organic Frameworks for CO2Storage

(2008) Ravichandar Babarao et al.   LANGMUIR

Solvent screening for a hard-to-dissolve molecular crystal

(2008) A. Maiti et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Improving CO2permeability in polymerized room-temperature ionic liquid gas separation membranes through the formation of a solid composite with a room-temperature ionic liquid

(2008) Jason E. Bara et al.   POLYMERS FOR ADVANCED TECHNOLOGIES

Online NMR spectroscopic study of species distribution in MEA–H2O–CO2 and DEA–H2O–CO2

(2007) Wolfram Böttinger et al.   FLUID PHASE EQUILIBRIA

Understanding Inflections and Steps in Carbon Dioxide Adsorption Isotherms in Metal-Organic Frameworks

(2007) Krista S. Walton et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY