(Q53083891)

11 May 2018

title

In silico screening of metal-organic frameworks in separation applications. (English)

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11 May 2018

main subject

Metal-organic framework

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1

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11 May 2018

Jasper M. van Baten

object named as

Jasper M van Baten

series ordinal

2

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language of work or name

English

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publication date

3 May 2011

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11 May 2018

Physical Chemistry Chemical Physics

number of pages

24

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based on heuristic

inferred from page(s)

published in

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11 May 2018

volume

13

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11 May 2018

issue

22

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11 May 2018

page(s)

10593-10616

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11 May 2018

Systematic design of pore size and functionality in isoreticular MOFs and their application in methane storage

cites work

1 reference

https://api.crossref.org/works/10.1039%2FC1CP20282K

Control of pore size and functionality in isoreticular zeolitic imidazolate frameworks and their carbon dioxide selective capture properties.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1CP20282K

High-throughput synthesis of zeolitic imidazolate frameworks and application to CO2 capture

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1CP20282K

Porous, crystalline, covalent organic frameworks

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1CP20282K

Industrial applications of metal-organic frameworks

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1CP20282K

Metal-organic framework materials as catalysts

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1CP20282K

Metal-organic frameworks: a rapidly growing class of versatile nanoporous materials

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1CP20282K

Why hybrid porous solids capture greenhouse gases?

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1CP20282K

Selective gas adsorption and separation in metal-organic frameworks.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1CP20282K

Can metal-organic framework materials play a useful role in large-scale carbon dioxide separations?

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1CP20282K

Carbon dioxide capture: prospects for new materials

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1CP20282K

Sorbents for CO(2) capture from flue gas--aspects from materials and theoretical chemistry.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1CP20282K

Tuning MOF CO2 adsorption properties via cation exchange

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1CP20282K

Highly efficient separation of carbon dioxide by a metal-organic framework replete with open metal sites

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1CP20282K

Dramatic tuning of carbon dioxide uptake via metal substitution in a coordination polymer with cylindrical pores

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1CP20282K

Screening of metal-organic frameworks for carbon dioxide capture from flue gas using a combined experimental and modeling approach

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1CP20282K

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1CP20282K

Impact of ligands on CO2 adsorption in metal-organic frameworks: first principles study of the interaction of CO2 with functionalized benzenes. I. Inductive effects on the aromatic ring.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1CP20282K

High and selective CO2 uptake in a cobalt adeninate metal-organic framework exhibiting pyrimidine- and amino-decorated pores

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1CP20282K

Strong CO2 binding in a water-stable, triazolate-bridged metal-organic framework functionalized with ethylenediamine.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1CP20282K

An Amine-Functionalized MIL-53 Metal−Organic Framework with Large Separation Power for CO2and CH4

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1CP20282K

Multiple functional groups of varying ratios in metal-organic frameworks

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1CP20282K

Zeolitic imidazolate framework membrane with molecular sieving properties by microwave-assisted solvothermal synthesis.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1CP20282K

Zeolitic imidazolate frameworks for kinetic separation of propane and propene

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1CP20282K

Ethane/ethene separation turned on its head: selective ethane adsorption on the metal-organic framework ZIF-7 through a gate-opening mechanism

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1CP20282K

Conductance and Stochastic Switching of Ligand-Supported Linear Chains of Metal Atoms

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1CP20282K

Monte Carlo simulation for the adsorption and separation of linear and branched alkanes in IRMOF-1.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1CP20282K

Separation and molecular-level segregation of complex alkane mixtures in metal-organic frameworks

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1CP20282K

Concise total synthesis of sintokamides A, B, and E by a unified, protecting-group-free strategy

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1CP20282K

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1CP20282K

Molecular simulation of carbon dioxide/methane/hydrogen mixture adsorption in metal-organic frameworks.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1CP20282K

Using molecular simulation to characterise metal-organic frameworks for adsorption applications.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1CP20282K

Rod Packings and Metal−Organic Frameworks Constructed from Rod-Shaped Secondary Building Units

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1CP20282K

A route to high surface area, porosity and inclusion of large molecules in crystals

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1CP20282K

Exceptional negative thermal expansion in isoreticular metal-organic frameworks.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1CP20282K

Pore-filling-dependent selectivity effects in the vapor-phase separation of xylene isomers on the metal-organic framework MIL-47.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1CP20282K

A breathing hybrid organic-inorganic solid with very large pores and high magnetic characteristics.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1CP20282K

Synthesis and hydrogen storage properties of Be(12)(OH)(12)(1,3,5-benzenetribenzoate)(4)

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1CP20282K

Broadly hysteretic H2 adsorption in the microporous metal-organic framework Co(1,4-benzenedipyrazolate).

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1CP20282K

Multistep N2 breathing in the metal-organic framework co(1,4-benzenedipyrazolate).

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1CP20282K

Entropy effects during sorption of alkanes in zeolites.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1CP20282K

Molecular simulations of zeolites: adsorption, diffusion, and shape selectivity

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1CP20282K

The role of molecular modeling in confined systems: impact and prospects

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1CP20282K

Understanding the role of sodium during adsorption: a force field for alkanes in sodium-exchanged faujasites.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1CP20282K

UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1CP20282K

Assessing guest diffusivities in porous hosts from transient concentration profiles.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1CP20282K

Assessing surface permeabilities from transient guest profiles in nanoporous host materials

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1CP20282K

Very large breathing effect in the first nanoporous chromium(III)-based solids: MIL-53 or Cr(III)(OH) x [O(2)C-C(6)H(4)-CO(2)] x [HO(2)C-C(6)H(4)-CO(2)H](x) x H(2)O(y).

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1CP20282K

Comparative molecular simulation study of CO2/N2 and CH4/N2 separation in zeolites and metal-organic frameworks

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1CP20282K

Hydrogen bonding effects in adsorption of water-alcohol mixtures in zeolites and the consequences for the characteristics of the Maxwell-Stefan diffusivities

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1CP20282K

Separation and permeation characteristics of a DD3R zeolite membrane

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1CP20282K

Monte Carlo simulation of n-alkane adsorption isotherms in carbon slit pores.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1CP20282K

Fuel Gas Storage and Separations by Metal−Organic Frameworks: Simulated Adsorption Isotherms for H2 and CH4 and Their Equimolar Mixture

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1CP20282K

Selective Adsorption and Separation of Xylene Isomers and Ethylbenzene with the Microporous Vanadium(IV) Terephthalate MIL-47

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1CP20282K

In silico screening of zeolite membranes for CO2 capture

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1CP20282K

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1CP20282K

Highlighting a Variety of Unusual Characteristics of Adsorption and Diffusion in Microporous Materials Induced by Clustering of Guest Molecules

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1CP20282K

Novel MOF-Membrane for Molecular Sieving Predicted by IR-Diffusion Studies and Molecular Modeling

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1CP20282K

Describing the Diffusion of Guest Molecules Inside Porous Structures

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1CP20282K

Onsager coefficients for binary mixture diffusion in nanopores

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1CP20282K

Insights into diffusion of gases in zeolites gained from molecular dynamics simulations

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1CP20282K

Unified Maxwell–Stefan description of binary mixture diffusion in micro- and meso-porous materials

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1CP20282K

Modelling issues in zeolite based separation processes

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1CP20282K

Separation of hydrocarbon mixtures using zeolite membranes: a modelling approach combining molecular simulations with the Maxwell–Stefan theory

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1CP20282K

A simplified procedure for estimation of mixture permeances from unary permeation data

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1CP20282K

Using molecular simulations for screening of zeolites for separation of CO2/CH4 mixtures

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1CP20282K

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1CP20282K

Adsorption and diffusion of alkanes in CuBTC crystals investigated using infra-red microscopy and molecular simulations

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1CP20282K

Molecular Simulations of Adsorption Isotherms for Linear and Branched Alkanes and Their Mixtures in Silicalite

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1CP20282K

United Atom Force Field for Alkanes in Nanoporous Materials

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1CP20282K

A computational study of CO2, N2, and CH4 adsorption in zeolites

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1CP20282K

Transferable Force Field for Carbon Dioxide Adsorption in Zeolites

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1CP20282K

Investigating the reasons for the significant influence of lattice flexibility on self-diffusivity of ethane in Zn(tbip)

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1CP20282K

A Molecular Dynamics investigation of the influence of framework flexibility on self-diffusivity of ethane in Zn(tbip) frameworks

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1CP20282K

Method for Analyzing Structural Changes of Flexible Metal−Organic Frameworks Induced by Adsorbates

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1CP20282K

Comment on “Modeling Adsorption and Self-Diffusion of Methane in LTA Zeolites: The Influence of Framework Flexibility”

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1CP20282K

A molecular dynamics investigation of the diffusion characteristics of cavity-type zeolites with 8-ring windows

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1CP20282K

Segregation effects in adsorption of CO2-containing mixtures and their consequences for separation selectivities in cage-type zeolites

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1CP20282K

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1CP20282K

Influence of segregated adsorption on mixture diffusion in DDR zeolite

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1CP20282K

Investigation of entropy effects during sorption of mixtures of alkanes in MFI zeolite

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1CP20282K

A rationalization of the Type IV loading dependence in the Kärger–Pfeifer classification of self-diffusivities

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1CP20282K

A molecular dynamics investigation of the unusual concentration dependencies of Fick diffusivities in silica mesopores

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1CP20282K

An investigation of the characteristics of Maxwell–Stefan diffusivities of binary mixtures in silica nanopores

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1CP20282K

Influence of adsorption on the diffusion selectivity for mixture permeation across mesoporous membranes

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1CP20282K

Describing Mixture Diffusion in Microporous Materials under Conditions of Pore Saturation

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1CP20282K

Incorporating the Loading Dependence of the Maxwell−Stefan Diffusivity in the Modeling of CH4and CO2Permeation Across Zeolite Membranes

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1CP20282K

Investigation of slowing-down and speeding-up effects in binary mixture permeation across SAPO-34 and MFI membranes

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1CP20282K

Modeling Permeation of CO2/CH4, CO2/N2, and N2/CH4Mixtures Across SAPO-34 Membrane with the Maxwell−Stefan Equations

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1CP20282K

Interpreting Unary, Binary, and Ternary Mixture Permeation Across a SAPO-34 Membrane with Loading-Dependent Maxwell−Stefan Diffusivities

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1CP20282K

Exploiting Configurational Entropy Effects for Separation of Hexane Isomers Using Silicalite-1

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1CP20282K

Separation of linear, mono-methyl and di-methyl alkanes in the 5–7 carbon atom range by exploiting configurational entropy effects during sorption on silicalite-1

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1CP20282K

Configurational Entropy Effects during Sorption of Hexane Isomers in Silicalite

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1CP20282K

On the Langmuir–Hinshelwood formulation for zeolite catalysed reactions

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1CP20282K

A moving bed reactor concept for alkane isomerization

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1CP20282K

Entropy effects in adsorption and diffusion of alkane isomers in mordenite: An investigation using CBMC and MD simulations

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1CP20282K

21 January 2018

Identifiers

DOI

10.1039/C1CP20282K

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11 May 2018

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11 May 2018