@article {640, title = {Nanoporous chalcogenides for adsorption and gas separation}, journal = {Physical Chemistry Chemical Physics}, volume = {18}, year = {2016}, month = {May-21-2016}, pages = {13449-13458}, abstract = {

The adsorption and gas separation properties of amorphous porous chalcogenides such as GeS2 are investigated using statistical mechanics molecular simulation. Using a realistic molecular model of such amorphous adsorbents, we show that they can be used efficiently to separate different gases relevant to environmental and energy applications (H-2, CO2, CH4, N-2). In addition to shedding light on the microscopic adsorption mechanisms, we show that coadsorption in this novel class of porous materials can be described using the ideal adsorbed solution theory (IAST). Such a simple thermodynamic model, which allows avoiding complex coadsorption measurements, describes the adsorption of mixture from pure component adsorption isotherms. Our results, which are found to be in good agreement with available experimental data, paves the way for the design of gas separation membranes using the large family of porous chalcogenides.

}, issn = {1463-9076}, doi = {10.1039/C6CP00467A}, url = {http://xlink.rsc.org/?DOI=C6CP00467A}, author = {Guido Ori and Carlo Massobrio and Pradel, Annie and Ribes, Miche and Benoit A. Coasne} } @article {180, title = {Structure and Dynamics of Ionic Liquids Confined in Amorphous Porous Chalcogenides}, journal = {Langmuir}, volume = {31}, year = {2015}, month = {Jun-23-2015}, pages = {6742 - 6751}, abstract = {
Abstract Image

Besides the abundant literature on ionic liquids in porous silica and carbon, the confinement of such intriguing liquids in porous chalcogenides has received very little attention. Here, molecular simulation is employed to study the structural and dynamical properties of a typical ionic liquid confined in a realistic molecular model of amorphous chalcogenide with various pore sizes and surface chemistries. Using molecular dynamics in the isobaric\–isothermal (NPT) ensemble, we consider confinement conditions relevant to real samples. Both the structure and self-dynamics of the confined phase are found to depend on the surface-to-volume ratio of the host confining material. Consequently, most properties of the confined ionic liquid can be written as a linear combination of surface and bulk-like contributions, arising from the ions in contact with the surface and the ions in the pore center, respectively. On the other hand, collective dynamical properties such as the ionic conductivity remain close to their bulk counterpart and almost insensitive to pore size and surface chemistry. These results, which are in fair agreement with available experimental data, provide a basis for the development of novel applications using hybrid organic\–inorganic solids consisting of ionic liquids confined in porous chalcogenides.

}, issn = {0743-7463}, doi = {10.1021/acs.langmuir.5b00982}, author = {Guido Ori and Carlo Massobrio and Pradel, Annie and Ribes, Michel and Benoit A. Coasne} }