Methodologies for screening and selection of crystalline microporous materials in mixture separations

[1]  R. Krishna,et al.  Using Molecular Dynamics simulations for elucidation of molecular traffic in ordered crystalline microporous materials , 2018 .

[2]  R. Krishna.  A Maxwell-Stefan-Glueckauf description of transient mixture uptake in microporous adsorbents , 2018 .

[3]  Zhong Li,et al.  An ethane-trapping MOF PCN-250 for highly selective adsorption of ethane over ethylene , 2018 .

[4]  R. Krishna,et al.  An Ideal Molecular Sieve for Acetylene Removal from Ethylene with Record Selectivity and Productivity , 2017, Advanced materials.

[5]  Kyoung Ho Cho,et al.  Highly selective adsorption of p-xylene over other C8 aromatic hydrocarbons by Co-CUK-1: a combined experimental and theoretical assessment. , 2017, Dalton transactions.

[6]  R. Krishna,et al.  Efficient separation of ethylene from acetylene/ethylene mixtures by a flexible-robust metal–organic framework , 2017 .

[7]  R. Krishna,et al.  Commensurate-incommensurate adsorption and diffusion in ordered crystalline microporous materials. , 2017, Physical chemistry chemical physics : PCCP.

[8]  R. Krishna.  Screening metal–organic frameworks for mixture separations in fixed-bed adsorbers using a combined selectivity/capacity metric , 2017 .

[9]  R. Krishna,et al.  Significant Enhancement of C2 H2 /C2 H4 Separation by a Photochromic Diarylethene Unit: A Temperature- and Light-Responsive Separation Switch. , 2017, Angewandte Chemie.

[10]  R. Krishna,et al.  Flexible-Robust Metal-Organic Framework for Efficient Removal of Propyne from Propylene. , 2017, Journal of the American Chemical Society.

[11]  R. Krishna,et al.  Screening metal-organic frameworks for separation of pentane isomers. , 2017, Physical chemistry chemical physics : PCCP.

[12]  R. Krishna,et al.  Potential of microporous metal–organic frameworks for separation of hydrocarbon mixtures , 2016 .

[13]  R. Krishna,et al.  A Porous Zirconium-Based Metal-Organic Framework with the Potential for the Separation of Butene Isomers. , 2016, Chemistry.

[14]  R. Krishna,et al.  Flexible Metal–Organic Frameworks with Discriminatory Gate‐Opening Effect for the Separation of Acetylene from Ethylene/Acetylene Mixtures , 2016 .

[15]  Christopher W. Jones,et al.  Direct Capture of CO2 from Ambient Air. , 2016, Chemical reviews.

[16]  Zhong Li,et al.  Ethane selective adsorbent Ni(bdc)(ted)0.5 with high uptake and its significance in adsorption separation of ethane and ethylene , 2016 .

[17]  M. Eddaoudi,et al.  A metal-organic framework–based splitter for separating propylene from propane , 2016, Science.

[18]  Aamod V. Desai,et al.  Harnessing Lewis acidic open metal sites of metal-organic frameworks: the foremost route to achieve highly selective benzene sorption over cyclohexane. , 2016, Chemical communications.

[19]  Rajamani Krishna,et al.  Pore chemistry and size control in hybrid porous materials for acetylene capture from ethylene , 2016, Science.

[20]  Satish K. Nune,et al.  Redox‐Active Metal–Organic Composites for Highly Selective Oxygen Separation Applications , 2016, Advanced materials.

[21]  M. O'keeffe,et al.  UTSA-74: A MOF-74 Isomer with Two Accessible Binding Sites per Metal Center for Highly Selective Gas Separation. , 2016, Journal of the American Chemical Society.

[22]  Rajamani Krishna,et al.  Adsorptive separation of C2/C3/C4-hydrocarbons on a flexible Cu-MOF: The influence of temperature, chain length and bonding character , 2016 .

[23]  R. Krishna,et al.  Exploiting the gate opening effect in a flexible MOF for selective adsorption of propyne from C1/C2/C3 hydrocarbons , 2016 .

[24]  Kyoung Ho Cho,et al.  Adsorptive Separation of Acetylene from Light Hydrocarbons by Mesoporous Iron Trimesate MIL-100(Fe). , 2015, Chemistry.

[25]  Aamod V. Desai,et al.  A π-electron deficient diaminotriazine functionalized MOF for selective sorption of benzene over cyclohexane. , 2015, Chemical communications.

[26]  R. Krishna,et al.  Separation of benzene from mixtures with water, methanol, ethanol, and acetone: highlighting hydrogen bonding and molecular clustering influences in CuBTC. , 2015, Physical chemistry chemical physics : PCCP.

[27]  R. Krishna.  Methodologies for evaluation of metal–organic frameworks in separation applications , 2015 .

[28]  R. Krishna,et al.  Microporous metal–organic framework with dual functionalities for highly efficient removal of acetylene from ethylene/acetylene mixtures , 2015, Nature Communications.

[29]  R. Krishna,et al.  Direct Observation of Xe and Kr Adsorption in a Xe-Selective Microporous Metal-Organic Framework. , 2015, Journal of the American Chemical Society.

[30]  R. Krishna,et al.  A combined theoretical and experimental analysis on transient breakthroughs of C2H6/C2H4 in fixed beds packed with ZIF-7 , 2015 .

[31]  J. Lee,et al.  Separation of p-divinylbenzene by selective room-temperature adsorption inside Mg-CUK-1 prepared by aqueous microwave synthesis. , 2015, Angewandte Chemie.

[32]  W. Jin,et al.  Natural gas purification using a porous coordination polymer with water and chemical stability. , 2015, Inorganic chemistry.

[33]  Aamod V. Desai,et al.  Exploiting Framework Flexibility of a Metal-Organic Framework for Selective Adsorption of Styrene over Ethylbenzene. , 2015, Inorganic chemistry.

[34]  R. Krishna,et al.  Entropic separation of styrene/ethylbenzene mixtures by exploitation of subtle differences in molecular configurations in ordered crystalline nanoporous adsorbents. , 2015, Langmuir : the ACS journal of surfaces and colloids.

[35]  Amy J. Cairns,et al.  Potential of metal-organic frameworks for separation of xenon and krypton. , 2015, Accounts of chemical research.

[36]  R. Krishna,et al.  Selective Adsorption of Water from Mixtures with 1-Alcohols by Exploitation of Molecular Packing Effects in CuBTC , 2015 .

[37]  R. Krishna.  Separating mixtures by exploiting molecular packing effects in microporous materials. , 2015, Physical chemistry chemical physics : PCCP.

[38]  R. Krishna,et al.  Utilizing the Gate-Opening Mechanism in ZIF-7 for Adsorption Discrimination between N2O and CO2 , 2014 .

[39]  R. Krishna,et al.  Separating xylene isomers by commensurate stacking of p-xylene within channels of MAF-X8. , 2014, Angewandte Chemie.

[40]  Soumya Mukherjee,et al.  Framework-Flexibility Driven Selective Sorption of p-Xylene over Other Isomers by a Dynamic Metal-Organic Framework , 2014, Scientific Reports.

[41]  P. F. Martin,et al.  Fluorocarbon adsorption in hierarchical porous frameworks , 2014, Nature Communications.

[42]  Amy J. Cairns,et al.  Made-to-order metal-organic frameworks for trace carbon dioxide removal and air capture , 2014, Nature Communications.

[43]  A. Rodrigues,et al.  Propylene/Nitrogen Separation in a By-Stream of the Polypropylene Production: From Pilot Test and Model Validation to Industrial Scale Process Design and Optimization , 2014 .

[44]  Shaohui Li,et al.  New Membrane Architecture with High Performance: ZIF-8 Membrane Supported on Vertically Aligned ZnO Nanorods for Gas Permeation and Separation , 2014 .

[45]  R. Krishna.  The Maxwell–Stefan description of mixture diffusion in nanoporous crystalline materials , 2014 .

[46]  Xiaoli Ma,et al.  Gas transport properties and propylene/propane separation characteristics of ZIF-8 membranes , 2014 .

[47]  R. Krishna,et al.  High CO2/N2/O2/CO separation in a chemically robust porous coordination polymer with low binding energy , 2014 .

[48]  R. Krishna,et al.  Experiments and simulations on separating a CO2/CH4 mixture using K-KFI at low and high pressures , 2014 .

[49]  G. Pirngruber,et al.  Post-Combustion CO2 Capture by Vacuum Swing Adsorption Using Zeolites – a Feasibility Study , 2014 .

[50]  Stefano Brandani,et al.  A Multiscale Study of MOFs as Adsorbents in H2 PSA Purification , 2013 .

[51]  J. Caro,et al.  Ethene/ethane and propene/propane separation via the olefin and paraffin selective metal-organic framework adsorbents CPO-27 and ZIF-8. , 2013, Langmuir : the ACS journal of surfaces and colloids.

[52]  Alírio E. Rodrigues,et al.  Pressure swing adsorption process for the separation of nitrogen and propylene with a MOF adsorbent MIL-100(Fe) , 2013 .

[53]  Rajamani Krishna,et al.  Separation of Hexane Isomers in a Metal-Organic Framework with Triangular Channels , 2013, Science.

[54]  R. Krishna,et al.  Influence of adsorption thermodynamics on guest diffusivities in nanoporous crystalline materials. , 2013, Physical chemistry chemical physics : PCCP.

[55]  D. Vos,et al.  Selective Dynamic CO2 Separations on Mg-MOF-74 at Low Pressures: A Detailed Comparison with 13X , 2013 .

[56]  J. Long,et al.  Selective adsorption of ethylene over ethane and propylene over propane in the metal–organic frameworks M2(dobdc) (M = Mg, Mn, Fe, Co, Ni, Zn) , 2013 .

[57]  Rajamani Krishna,et al.  Carbon Dioxide Capture from Air Using Amine-Grafted Porous Polymer Networks , 2013 .

[58]  Rajamani Krishna,et al.  Computer-assisted screening of ordered crystalline nanoporous adsorbents for separation of alkane isomers. , 2012, Angewandte Chemie.

[59]  R. Krishna,et al.  Investigating the relative influences of molecular dimensions and binding energies on diffusivities of guest species inside nanoporous crystalline materials , 2012 .

[60]  A. Simon‐Masseron,et al.  Adsorption and Separation of Xylene Isomers: CPO-27-Ni vs HKUST-1 vs NaY , 2012 .

[61]  Rajamani Krishna,et al.  Metal–organic frameworks with potential for energy-efficient adsorptive separation of light hydrocarbons , 2012 .

[62]  Richard L. Martin,et al.  Large-scale computational screening of zeolites for ethane/ethene separation. , 2012, Langmuir : the ACS journal of surfaces and colloids.

[63]  R. Krishna,et al.  Cu-TDPAT, an rht-type dual-functional metal-organic framework offering significant potential for use in H2 and natural gas purification processes operating at high pressures , 2012 .

[64]  R. Krishna,et al.  Polyamine-tethered porous polymer networks for carbon dioxide capture from flue gas. , 2012, Angewandte Chemie.

[65]  R. Krishna,et al.  Microporous metal-organic framework with potential for carbon dioxide capture at ambient conditions , 2012, Nature Communications.

[66]  Rajamani Krishna,et al.  CO2/CH4, CH4/H-2 and CO2/CH4/H-2 separations at high pressures using Mg-2(dobdc) , 2012 .

[67]  Rajamani Krishna,et al.  Hindering effects in diffusion of CO2/CH4 mixtures in ZIF-8 crystals , 2012 .

[68]  Jeffrey R. Long,et al.  Capture of carbon dioxide from air and flue gas in the alkylamine-appended metal-organic framework mmen-Mg2(dobpdc). , 2012, Journal of the American Chemical Society.

[69]  Rajamani Krishna,et al.  Hydrocarbon Separations in a Metal-Organic Framework with Open Iron(II) Coordination Sites , 2012, Science.

[70]  Rajamani Krishna,et al.  Diffusion in porous crystalline materials. , 2012, Chemical Society reviews.

[71]  J. Long,et al.  CO2/CH4, CH4/H2 and CO2/CH4/H2 separations at high pressures using Mg2(dobdc) , 2012 .

[72]  Z. Lai,et al.  Effective separation of propylene/propane binary mixtures by ZIF-8 membranes , 2012 .

[73]  Kenji Sumida,et al.  Carbon dioxide capture in metal-organic frameworks. , 2012, Chemical reviews.

[74]  Shamsuzzaman Farooq,et al.  Separation of Methane–Nitrogen Mixture by Pressure Swing Adsorption for Natural Gas Upgrading , 2011 .

[75]  D. D’Alessandro,et al.  Enhanced carbon dioxide capture upon incorporation of N,N′-dimethylethylenediamine in the metal–organic framework CuBTTri , 2011 .

[76]  Kenji Sumida,et al.  Evaluating metal–organic frameworks for post-combustion carbon dioxide capture via temperature swing adsorption , 2011 .

[77]  R. Krishna,et al.  Investigating the potential of MgMOF-74 membranes for CO2 capture , 2011 .

[78]  R. Krishna,et al.  In silico screening of metal-organic frameworks in separation applications. , 2011, Physical chemistry chemical physics : PCCP.

[79]  R. Krishna,et al.  Investigating the validity of the Knudsen prescription for diffusivities in a mesoporous covalent organic framework , 2011 .

[80]  Rajamani Krishna,et al.  Metal-organic frameworks as adsorbents for hydrogen purification and precombustion carbon dioxide capture. , 2011, Journal of the American Chemical Society.

[81]  R. Krishna,et al.  Ethene/ethane separation by the MOF membrane ZIF-8: Molecular correlation of permeation, adsorption, diffusion , 2011 .

[82]  B. Majumdar,et al.  Adsorption and Diffusion of Methane and Nitrogen in Barium Exchanged ETS-4 , 2011 .

[83]  R. Krishna,et al.  A molecular dynamics investigation of the diffusion characteristics of cavity-type zeolites with 8-ring windows , 2011 .

[84]  F. Kapteijn,et al.  Ethane/ethene separation turned on its head: selective ethane adsorption on the metal-organic framework ZIF-7 through a gate-opening mechanism. , 2010, Journal of the American Chemical Society.

[85]  Rajamani Krishna,et al.  In silico screening of zeolite membranes for CO2 capture , 2010 .

[86]  Wei Zhou,et al.  Adsorption Sites and Binding Nature of CO2 in Prototypical Metal−Organic Frameworks: A Combined Neutron Diffraction and First-Principles Study , 2010 .

[87]  Alírio E. Rodrigues,et al.  Vacuum Pressure Swing Adsorption to Produce Polymer-Grade Propylene , 2010 .

[88]  Fangyi Liang,et al.  Zeolitic imidazolate framework ZIF-7 based molecular sieve membrane for hydrogen separation , 2010 .

[89]  Henk Verweij,et al.  Synthesis of ultrathin zeolite Y membranes and their application for separation of carbon dioxide and nitrogen gases. , 2010, Langmuir : the ACS journal of surfaces and colloids.

[90]  Gary T. Rochelle,et al.  Amine Scrubbing for CO2 Capture , 2009, Science.

[91]  Alírio E. Rodrigues,et al.  A parametric study of layered bed PSA for hydrogen purification , 2008 .

[92]  Rajamani Krishna,et al.  Segregation effects in adsorption of CO2-containing mixtures and their consequences for separation selectivities in cage-type zeolites , 2008 .

[93]  L. Robeson,et al.  The upper bound revisited , 2008 .

[94]  Rajamani Krishna,et al.  Onsager coefficients for binary mixture diffusion in nanopores , 2008 .

[95]  Freek Kapteijn,et al.  Separation and permeation characteristics of a DD3R zeolite membrane , 2008 .

[96]  Jasper M. van Baten,et al.  Investigation of slowing-down and speeding-up effects in binary mixture permeation across SAPO-34 and MFI membranes , 2008 .

[97]  R. Krishna,et al.  A computational study of CO2, N2, and CH4 adsorption in zeolites , 2007 .

[98]  Shuji Himeno,et al.  Synthesis and Permeation Properties of a DDR-Type Zeolite Membrane for Separation of CO2/CH4 Gaseous Mixtures , 2007 .

[99]  Rajamani Krishna,et al.  Screening of zeolite adsorbents for separation of hexane isomers: A molecular simulation study , 2007 .

[100]  Rajamani Krishna,et al.  Modeling Permeation of CO2/CH4, CO2/N2, and N2/CH4 Mixtures Across SAPO-34 Membrane with the Maxwell-Stefan Equations , 2007 .

[101]  Rajamani Krishna,et al.  Incorporating the Loading Dependence of the Maxwell-Stefan Diffusivity in the Modeling of CH4 and CO2 Permeation Across Zeolite Membranes , 2007 .

[102]  Rajamani Krishna,et al.  Interpreting Unary, Binary, and Ternary Mixture Permeation Across a SAPO-34 Membrane with Loading-Dependent Maxwell-Stefan Diffusivities , 2007 .

[103]  J. Winkelmann.  Diffusion of oxygen , 2007 .

[104]  Jong‐San Chang,et al.  Porous cobalt(II)-organic frameworks with corrugated walls: Structurally robust gas-sorption materials. , 2007, Angewandte Chemie.

[105]  C. Ania,et al.  A computational study of CO 2 , N 2 , and CH 4 adsorption in zeolites , 2007 .

[106]  E Beerdsen,et al.  Force field parametrization through fitting on inflection points in isotherms. , 2004, Physical review letters.

[107]  Rajamani Krishna,et al.  United Atom Force Field for Alkanes in Nanoporous Materials , 2004 .

[108]  Miguel Menéndez,et al.  Separation of CO2/N2 mixtures using MFI‐type zeolite membranes , 2004 .

[109]  G. Bennett,et al.  Adsorbents: Fundamentals and Applications , 2004 .

[110]  Ray Bert.  Book Review: \IMovable Bridge Engineering\N by Terry L. Koglin. Hoboken, New Jersey: John Wiley & Sons, Inc. 2003 , 2003 .

[111]  S. Sircar,et al.  Gas Separation by Zeolites , 2003 .

[112]  Katsuki Kusakabe,et al.  Influence of alkali cations on permeation properties of Y-type zeolite membranes , 2002 .

[113]  Katsuki Kusakabe,et al.  Separation of co2-ch4 and co2-n2 systems using ion-exchanged fau-type zeolite membranes with different si/al ratios , 2002 .

[114]  Alírio E. Rodrigues,et al.  Propylene/propane separation by vacuum swing adsorption using 13X zeolite , 2001 .

[115]  Timothy Christopher Golden,et al.  Purification of Hydrogen by Pressure Swing Adsorption , 2000 .

[116]  B. Smit,et al.  Molecular Simulations of Adsorption Isotherms for Linear and Branched Alkanes and Their Mixtures in Silicalite , 1999 .

[117]  Takahiro Kuroda,et al.  Formation of a Y-Type Zeolite Membrane on a Porous α-Alumina Tube for Gas Separation , 1997 .

[118]  S. Farooq.  Sorption and diffusion of oxygen and nitrogen in molecular sieve RS-10 , 1995 .

[119]  R. T. Yang,et al.  Diffusion of oxygen, nitrogen and their mixtures in carbon molecular sieve , 1994 .

[120]  K. S. Knaebel,et al.  Pressure swing adsorption , 1993 .

[121]  K. Hidajat,et al.  A predictive model for a kinetically controlled pressure swing adsorption separation process , 1993 .

[122]  W. Goddard,et al.  UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations , 1992 .

[123]  G. Nagel,et al.  Estimation of component loadings in fixed-bed adsorption from breakthrough curves of binary gas mixtures in nontrace systems , 1991 .

[124]  S. L. Mayo,et al.  DREIDING: A generic force field for molecular simulations , 1990 .

[125]  R. T. Yang,et al.  Gas Separation by Adsorption Processes , 1987 .

[126]  Alan L. Myers,et al.  Thermodynamics of mixed‐gas adsorption , 1965 .

[127]  H. Habgood.  THE KINETICS OF MOLECULAR SIEVE ACTION. SORPTION OF NITROGEN–METHANE MIXTURES BY LINDE MOLECULAR SIEVE 4A , 1958 .

[128]  W. A. Goddard,et al.  a Full Periodic Table Force Field for Molecular Mechanics and Molecular Dynamics Simulations , 2022 .