Computational evaluation of aluminophosphate zeotypes for CO2/N2 separation

Importance of Blocking Inaccessible Voids on Modeling Zeolite Adsorption: Revisited

(2017) Paula Gómez-Álvarez et al.   Journal of Physical Chemistry C

Selective separation of CO 2 and CH 4 for biogas upgrading on zeolite NaKA and SAPO-56

(2016) Zoltán Bacsik et al.   APPLIED ENERGY

Synthesis Strategies for Ultrastable Zeolite GIS Polymorphs as Sorbents for Selective Separations

(2016) Matthew D. Oleksiak et al.   CHEMISTRY-A EUROPEAN JOURNAL

Highly Selective Zeolite Topologies for Flue Gas Separation

(2016) Paula Gómez-Álvarez et al.   CHEMISTRY-A EUROPEAN JOURNAL

Comparing gas separation performance between all known zeolites and their zeolitic imidazolate framework counterparts

(2016) Paula Gómez-Álvarez et al.   DALTON TRANSACTIONS

Understanding the Mechanisms of CO2 Adsorption Enhancement in Pure Silica Zeolites under Humid Conditions

(2016) WooSeok Jeong et al.   Journal of Physical Chemistry C

Transferable force-field for modelling of CO2, N2, O2and Ar in all silica and Na+exchanged zeolites

(2016) Bojan Vujić et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Interaction of water with (silico)aluminophosphate zeotypes: a comparative investigation using dispersion-corrected DFT

(2016) Michael Fischer   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Benchmarking DFT-GGA calculations for the structure optimisation of neutral-framework zeotypes

(2016) Michael Fischer et al.   THEORETICAL CHEMISTRY ACCOUNTS

Advances in theory and their application within the field of zeolite chemistry

(2015) Veronique Van Speybroeck et al.   CHEMICAL SOCIETY REVIEWS

Pressure swing adsorption for CO 2 /N 2 and CO 2 /CH 4 separation: Comparison between activated carbons and zeolites performances

(2015) Mariem Kacem et al.   FUEL PROCESSING TECHNOLOGY

Shape-Selective Diffusion of Olefins in 8-Ring Solid Acid Microporous Zeolites

(2015) An Ghysels et al.   Journal of Physical Chemistry C

Water adsorption in SAPO-34: elucidating the role of local heterogeneities and defects using dispersion-corrected DFT calculations

(2015) Michael Fischer   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Improved AlPO-18 membranes for light gas separation

(2015) Bin Wang et al.   Journal of Materials Chemistry A

Organotemplate-free hydrothermal synthesis of an aluminophosphate molecular sieve with AEN zeotype topology and properties of its derivatives

(2014) Yanyan Wang et al.   CHEMICAL COMMUNICATIONS

Molecular Basis for the High CO2Adsorption Capacity of Chabazite Zeolites

(2014) Trong D. Pham et al.   ChemSusChem

Alumina-supported AlPO-18 membranes for CO2/CH4 separation

(2014) Ting Wu et al.   JOURNAL OF MEMBRANE SCIENCE

Aluminophosphate monoliths with high CO2-over-N2 selectivity and CO2 capture capacity

(2014) F. Akhtar et al.   RSC Advances

Zeolites and related sorbents with narrow pores for CO2 separation from flue gas

(2014) Ocean Cheung et al.   RSC Advances

Adsorption and diffusion of nitrogen, methane and carbon dioxide in aluminophosphate molecular sieve AlPO4-11

(2013) J. A. Delgado et al.   ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY

Adsorption of CO2 and N2 in Na–ZSM-5: effects of Na+ and Al content studied by Grand Canonical Monte Carlo simulations and experiments

(2013) David Newsome et al.   ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY

Synthesis of DNL-6 with a High Concentration of Si (4 Al) Environments and its Application in CO2Separation

(2013) Xiong Su et al.   ChemSusChem

Adsorption of CO2, CH4, and N2 on 8-, 10-, and 12-Membered Ring Hydrophobic Microporous High-Silica Zeolites: DDR, Silicalite-1, and Beta

(2013) Jiangfeng Yang et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Identifying Promising Zeolite Frameworks for Separation Applications: A Building-Block-Based Approach

(2013) Michael Fischer et al.   Journal of Physical Chemistry C

Modeling CO2 Adsorption in Zeolites Using DFT-Derived Charges: Comparing System-Specific and Generic Models

(2013) Michael Fischer et al.   Journal of Physical Chemistry C

Large-Scale Screening of Zeolite Structures for CO2 Membrane Separations

(2013) Jihan Kim et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Adsorption and Separation of CO2 on KFI Zeolites: Effect of Cation Type and Si/Al Ratio on Equilibrium and Kinetic Properties

(2013) Tom Remy et al.   LANGMUIR

Experimental and computational studies on the adsorption of CO2 and N2 on pure silica zeolites

(2013) Trong D. Pham et al.   MICROPOROUS AND MESOPOROUS MATERIALS

Monte Carlo methods in Materials Studio

(2013) Reinier L.C. Akkermans et al.   MOLECULAR SIMULATION

Similarity-Driven Discovery of Zeolite Materials for Adsorption-Based Separations

(2012) Richard L. Martin et al.   CHEMPHYSCHEM

ZK-5: A CO2-Selective Zeolite with High Working Capacity at Ambient Temperature and Pressure

(2012) Qingling Liu et al.   ChemSusChem

Adsorption of CO2, CH4, and N2 on Gas Diameter Grade Ion-Exchange Small Pore Zeolites

(2012) Jiangfeng Yang et al.   JOURNAL OF CHEMICAL AND ENGINEERING DATA

Pure silica CHA type zeolite for CO2 separation using pressure swing adsorption at high pressure

(2012) Manabu Miyamoto et al.   JOURNAL OF MATERIALS CHEMISTRY

Prediction of CO2 Adsorption Properties in Zeolites Using Force Fields Derived from Periodic Dispersion-Corrected DFT Calculations

(2012) Hanjun Fang et al.   Journal of Physical Chemistry C

Influence of Zeolite Topology on CO2/N2 Separation Behavior: Force-Field Simulations Using a DFT-Derived Charge Model

(2012) Michael Fischer et al.   Journal of Physical Chemistry C

Understanding Carbon Dioxide Adsorption on Univalent Cation Forms of the Flexible Zeolite Rho at Conditions Relevant to Carbon Capture from Flue Gases

(2012) Magdalena M. Lozinska et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Carbon Dioxide and Nitrogen Adsorption on Cation-Exchanged SSZ-13 Zeolites

(2012) Trong D. Pham et al.   LANGMUIR

Silicoaluminophosphates as CO2 sorbents

(2012) Ocean Cheung et al.   MICROPOROUS AND MESOPOROUS MATERIALS

In silico screening of carbon-capture materials

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

Ultrahigh CO2 adsorption capacity on carbon molecular sieves at room temperature

(2011) Joaquín Silvestre-Albero et al.   CHEMICAL COMMUNICATIONS

Zeolite Rho: a highly selective adsorbent for CO2/CH4separation induced by a structural phase modification

(2011) Miguel Palomino et al.   CHEMICAL COMMUNICATIONS

Flue gas treatment via CO2 adsorption

(2011) Abdelhamid Sayari et al.   CHEMICAL ENGINEERING JOURNAL

Carbon Dioxide Capture in Metal–Organic Frameworks

(2011) Kenji Sumida et al.   CHEMICAL REVIEWS

Progress in adsorption-based CO2capture by metal–organic frameworks

(2011) Jian Liu et al.   CHEMICAL SOCIETY REVIEWS

Carbon capture in metal–organic frameworks—a comparative study

(2011) Jason M. Simmons et al.   Energy & Environmental Science

Molecular sieve carbons for CO2 capture

(2011) J. Donald Carruthers et al.   MICROPOROUS AND MESOPOROUS MATERIALS

Adsorption and diffusion in zeolites: the pitfall of isotypic crystal structures

(2011) Nils E.R. Zimmermann et al.   MOLECULAR SIMULATION

Aluminophosphates for CO2 Separation

(2010) Qingling Liu et al.   ChemSusChem

In silico screening of zeolite membranes for CO2 capture

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

Natural Tilings for Zeolite-Type Frameworks

(2010) Natalia A. Anurova et al.   Journal of Physical Chemistry C

Adsorption of Carbon Dioxide on High-Silica Zeolites with Different Framework Topology

(2010) Arnošt Zukal et al.   TOPICS IN CATALYSIS

Electrostatic Potential Derived Atomic Charges for Periodic Systems Using a Modified Error Functional

(2009) Carlos Campañá et al.   Journal of Chemical Theory and Computation

Transferable Force Field for Carbon Dioxide Adsorption in Zeolites

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

New Insights on CO2−Methane Separation Using LTA Zeolites with Different Si/Al Ratios and a First Comparison with MOFs

(2009) Miguel Palomino et al.   LANGMUIR

A comment on the flexibility of framework in molecular dynamics simulations of zeolites

(2009) Pierfranco Demontis et al.   MICROPOROUS AND MESOPOROUS MATERIALS

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

State-of-the-art Adsorption and Membrane Separation Processes for Carbon Dioxide Production from Carbon Dioxide Emitting Industries

(2009) Armin D. Ebner et al.   SEPARATION SCIENCE AND TECHNOLOGY

Adsorption of carbon dioxide in SAPO STA-7 and AlPO-18: Grand Canonical Monte Carlo simulations and microcalorimetry measurements

(2008) Irena Deroche et al.   ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY

Separation of CO2from Light Gas Mixtures using Ion-Exchanged Silicoaluminophosphate Nanoporous Sorbents

(2008) Milton E. Rivera-Ramos et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Reducing the Cost of CO2Capture from Flue Gases Using Pressure Swing Adsorption

(2008) Minh T. Ho et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Pure and Binary Adsorption Equilibria of Carbon Dioxide and Nitrogen on Silicalite

(2008) Peiyuan Li et al.   JOURNAL OF CHEMICAL AND ENGINEERING DATA

Influence of the Silicon Content and Chemical Disorder of the SAPO STA-7 Framework on the CO2 Adsorption Mechanism:  Grand Canonical Monte Carlo Simulations Combined to Microcalorimetry Measurements

(2008) I. Deroche et al.   Journal of Physical Chemistry C

Alkali and alkaline-earth cation exchanged chabazite zeolites for adsorption based CO2 capture

(2007) Jun Zhang et al.   MICROPOROUS AND MESOPOROUS MATERIALS