CINaM - Centre Interdisciplinaire de Nanoscience de Marseille


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  • CINaM
  • Campus de Luminy
  • Case 913
  • 13288 Marseille Cedex 9
  • Tel : +33(0)4 91 17 28 00
  • Fax : +33(0)4 91 41 89 16

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A venir ...

Jeudi 14 Janvier 2016
Roberta Poloni
Science et Ingénierie des Matériaux et Procédés (SIMaP), Institut Polytechnique de Grenoble, 1130 rue de la Piscine - BP 75 - F-38402 ST MARTIN D HERES CEDEX
Ab initio calculations of metal-organic frameworks for efficient carbon capture technologies
Capturing and sequestering CO2 is a route to partial mitigation of climate change associated with anthropogenic carbon dioxide emissions. Among the most promising candidate methods for CO2 separation, physisorption and chemisorption by metal-organic frameworks (MOFs) are attracting much attention. MOFs are three-dimensional nanoporous extended solids composed of metal centers connected by organic molecules (called bridging ligands or linkers). In my talk I will show how first-principles calculations are used to identify and understand CO2 binding in several MOFs featuring open metal sites. In all cases, the physisorption of CO2 can be attributed to a combination of electrostatic and dispersion interactions. The role of the ligand and metal atom is discussed in this context. I will therefore show how the CO2 energetics in these materials can be tailored in a manner optimal for industrial CO2 capture by independently changing the organic ligand and the metal site. I will discuss recent advances on the methodology used to study the thermodynamics of gas adsorption in these materials, ranging from the choice of the exchange and correlation frunctional in DFT to the development of DFT-derived force fields to an efficient hybrid insertion Monte Carlo scheme. Then, I will discuss how the chemisorption of CO2 in amine-functionalized MOFs can lead to an extraordinary CO2 uptake. The adsorption mechanism elucidated in these studies by using computed NEXAFS spectra reveals how crucial the combination of amine length with the MOF morphology is for new types of reactivity leading to an higher performance compared to the current carbon capture technologies. The results presented in this talk are discussed in the context of recent experiments performed at the University of Berkeley, California. This shows how the computational design of new materials from first-principles and therefore guided by chemical/physical comprehension, can be used as the first step towards the development of a successful technology in conjunction with the experimental activity.

Jeudi 21 Janvier 2016
Olivia du Roure
Cell Biophysics team Physique et Mécanique des Milieux Hétérogènes (PMMH) ESPCI Paristech 10 rue Vaucquelin 13005 Paris

Jeudi 28 Janvier 2016
Abdul Barakat
Cardiovascular and Cellular Engineering Lab Hydrodynamics Laboratory (LadHyX) Ecole Polytechnique Route de Saclay 91128 Palaiseau France

Jeudi 04 Février 2016
Mario Barbatti
Aix-Marseille Université, Institut de Chimie Radicalaire