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Force Field Development from Periodic Density Functional Theory Calculations for Gas Separation Applications Using Metal-Organic Frameworks

Publications associées (39)

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Carbon Nanotubes

Jaap Kroes

This thesis studies carbon nanotubes using state-of-the-art computational methods. Using large-scale quantum-mechanical calculations, based on density-functional-theory, we investigate several important aspects of the physics and chemistry of single-walled ...

EPFL2014

Gas separations in metal-organic frameworks

Wendy Lee Queen

Owing to their high surface areas, tunable pore dimensions, and adjustable surface functionality, metal-org. frameworks (MOFs) can offer advantages for a variety of gas storage and gas sepn. applications. In an effort to help curb greenhouse gas emissions ...

American Chemical Society2014

Evaluating different classes of porous materials for carbon capture

Berend Smit, Johanna Maria Huck

Carbon Capture and Sequestration (CCS) is one of the promising ways to significantly reduce the CO2 emission from power plants. In particular, amongst several separation strategies, adsorption by nano-porous materials is regarded as a potential means to ef ...

Royal Soc Chemistry2014

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We introduce a new ab initio derived reactive potential for the simulation of CdTe within density functional theory (DFT) and apply it to calculate both static and dynamical properties of a number of systems (bulk solid, defective structures, liquid, surfa ...

Amer Chemical Soc2014

Capturing Non-local Effects in Kohn-Sham Density Functional Theory

Andrey Laktionov

Density Functional Theory (DFT) and its time-dependent extension (TDDFT) have become two of the most popular approaches for computer simulations of the electronic structure and response properties of quantum systems. A reasonable compromise between accurac ...

EPFL2014

A Classical and Quantum Trajectory Description of Nonadiabatic Dynamics within Time-Dependent Density Functional Theory

Basile Curchod

Characterizing and predicting the nuclear dynamics of electronically excited molecules is of paramount importance to the understanding of photochemical and photophysical processes in molecules and to the development of new technologies in domains like sola ...

EPFL2013

Understanding the effect of side groups in ionic liquids on carbon-capture properties: a combined experimental and theoretical effort

Berend Smit

Ionic liquids are an emerging class of materials with applications in a variety of fields. Steady progress has been made in the creation of ionic liquids tailored to specific applications. However, the understanding of the underlying structure-property rel ...

The Royal Society of Chemistry2013

Synthesis of 3,3-disubstituted oxindoles by one-pot integrated Brønsted base-catalyzed trichloroacetimidation of 3-hydroxyoxindoles and Brønsted acid-catalyzed nucleophilic substitution reaction

Qian Wang, Jieping Zhu, Cyril Piemontesi

Treatment of 3-hydroxyoxindoles with trichloroacetonitrile (1.3 equiv.) and a catalytic amount of DBU (0.1 equiv.) followed by addition of nucleophiles (1.5 equiv.) and diphenylphosphoric acid (0.2 equiv.) afforded the 3,3-disubstituted oxindoles in good t ...

Royal Soc Chemistry2013

Ab-initio Carbon Capture in Open-Site Metal Organic Frameworks

Berend Smit

During the formation of metal–organic frameworks (MOFs), metal centres can coordinate with the intended organic linkers, but also with solvent molecules. In this case, subsequent activation by removal of the solvent molecules creates unsaturated ‘open’ met ...

2012

We use density functional theory calculations with van der Waals corrections to study the role of dispersive interactions on the structure and binding of CO 2 within two distinct metal-organic frameworks (MOFs): Mg-MOF74 and Ca-BTT. For both classes of MOF ...

2012