Publication

Evaluating mixture adsorption models using molecular simulation

Publications associées (51)

Selective adsorption of ethylene over ethane and propylene over propane in the metal-organic frameworks M2(dobdc) (M = Mg, Mn, Fe, Co, Ni, Zn)

A significant redn. in the energy costs assocd. with the cryogenic sepn. of ethylene-ethane and propylene-propane mixts. could potentially be realized through the use of selective solid adsorbents that operate at higher temps. The metal-org. frameworks M2( ...

2013

Large-Scale Computational Screening of Zeolites for Ethane/Ethene Separation

Berend Smit

Large-scale computational screening of thirty thousand zeolite structures was conducted to find optimal structures for separation of ethane/ethene mixtures. Efficient grand canonical Monte Carlo (GCMC) simulations were performed with graphics processing un ...

American Chemical Society2012

Unconventional, Highly Selective CO2 Adsorption in Zeolite SSZ-13

Wendy Lee Queen

Low-pressure adsorption of carbon dioxide and nitrogen was studied in both acidic and copper-exchanged forms of SSZ-13, a zeolite contg. an 8-ring window. Under ideal conditions for industrial sepns. of CO2 from N2, the ideal adsorbed soln. theory selectiv ...

2012

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

Berend Smit

Selected metal-organic frameworks exhibiting representative properties-high surface area, structural flexibility, or the presence of open metal cation sites-were tested for utility in the separation of CO2 from H 2 via pressure swing adsorption. Single-com ...

2011

Hydrogen storage properties of copper and silver exchanged zeolite SSZ-13

Wendy Lee Queen

Copper and silver cation-exchanged zeolite SSZ-13 present an interesting opportunity to study the mechanism of interaction of adsorbate gases, primarily hydrogen (H2), with the ion-exchange sites in zeolites as there is only one type of cation site, in con ...

American Chemical Society2011

Site-Specific CO2 Adsorption and Zero Thermal Expansion in an Anisotropic Pore Network

Wendy Lee Queen

Detailed neutron powder diffraction (NPD) expts. were carried out on the parent and CO2 adsorbed Mg-MOF-74 (MOF: metal-org. framework). Data collected at low temp. revealed two CO2 adsorption sites on the pore surface and multiple changes in the framework ...

2011

A micro gas preconcentrator with improved performance for pollution monitoring and explosives detection

Nico de Rooij, Danick Briand, El Hadji Malick Camara

This paper presents the optimization of a micro gas preconcentrator based on a micro-channel in porous and non-porous silicon filled with an adequate adsorbent. This micro gas preconcentrator is both applicable in the fields of atmospheric pollution monito ...

Elsevier2011

On measured activation volumes as relevant to ratcheting or cyclic creep

Andreas Mortensen, Sébastien Philippe Soubielle

We consider a material having a constant true activation volume and estimate the apparent activation volume that it displays in cyclic creep or ratcheting. We show that cyclic stresses have an effect on the measured value, and that this can be accounted fo ...

Elsevier2011

Molecular Simulation Studies of Separation of CO2/N-2, CO2/CH4, and CH4/N-2 by ZIFs

Berend Smit

In this work, molecular simulations were performed to evaluate the separation performance of two typical zeolitic imidazolate frameworks (ZIFs), ZIF-68 and ZIF-69, for CO2/N2, CO2/CH 4, and CH4/N2 mixtures. To do this, we first identified a suitable force ...

2010

Growth modification of seeded calcite using carboxylic acids: Atomistic simulations

Paul Bowen, Ulrich Aschauer

Molecular dynamics simulations were used to investigate possible explanations for experimentally observed differences in the growth modification of calcite particles by two organic additives, polyacrylic acid (PAA) and polyaspartic acid (p-ASP). The more r ...

Elsevier2010

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