scholarly journals Thermodynamic Exploration of Xenon/krypton Separation Based on a High-Throughput Screening

Author(s):  
Emmanuel Ren ◽  
François-Xavier Coudert

<div> <div> <div> <p>Nanoporous framework materials are a promising class of materials for energy-efficient technology of xenon/krypton separation by physisorption. Many studies on Xe/Kr separation by adsorption have fo- cused on the determination of structure/property relationships, the description of theoretical limits of performance, and the identification of top-performing materials. Here, we provided a study based on high-throughput screening of the adsorption of Xe, Kr, and Xe/Kr mixtures in 12,020 experimental MOFs materials, in order to provide a better comprehension of the thermodynamics behind Xe/Kr separation in nanoporous materials and the microscopic origins of Xe/Kr selectivity at both low and ambient pressure. </p> </div> </div> </div>

2021 ◽  
Author(s):  
Emmanuel Ren ◽  
François-Xavier Coudert

<div> <div> <div> <p>Nanoporous framework materials are a promising class of materials for energy-efficient technology of xenon/krypton separation by physisorption. Many studies on Xe/Kr separation by adsorption have fo- cused on the determination of structure/property relationships, the description of theoretical limits of performance, and the identification of top-performing materials. Here, we provided a study based on high-throughput screening of the adsorption of Xe, Kr, and Xe/Kr mixtures in 12,020 experimental MOFs materials, in order to provide a better comprehension of the thermodynamics behind Xe/Kr separation in nanoporous materials and the microscopic origins of Xe/Kr selectivity at both low and ambient pressure. </p> </div> </div> </div>


2021 ◽  
Author(s):  
Emmanuel Ren ◽  
François-Xavier Coudert

Nanoporous framework materials are a promising class of materials for energy-efficient technology of xenon/krypton separation by physisorption. Many studies on Xe/Kr separation by adsorption have focused on the determination of...


2013 ◽  
Vol 15 (9) ◽  
pp. 475-482 ◽  
Author(s):  
Alexandra C. Rinkenauer ◽  
Antje Vollrath ◽  
Anja Schallon ◽  
Lutz Tauhardt ◽  
Kristian Kempe ◽  
...  

2005 ◽  
Vol 894 ◽  
Author(s):  
Robert Lochhead ◽  
Lisa R. Huisinga ◽  
Christina Edwards ◽  
Anthony Hill

AbstractFormulators of complex mixtures have long known that the characteristics of their final formulation and the position of “equilibrium” often depends critically upon the order of addition of ingredients and the precise processing conditions under which the formulation was made. The large variety of possible outcomes derive from the many eigenstates that are available to each composition of a complex mixture due to the fact that the bonds between the component molecules are weak physical bonds and therefore a potential multitude of nanostructures can be formed. This is especially true of systems comprising polyelectrolytes and oppositely charged surfactants in the semi-dilute regime, because both polyelectrolyte conformation and surfactant micellar association structures are strongly influenced by the ionic environment of the polymer and surfactant molecules. This is especially important for 2-in-1 shampoos that depend upon the spontaneous creation of a polyelectrolyte/surfactant coacervate to deposit active conditioning, styling or antidandruff ingredients during the shampoo process. The investigation of the effects of order of addition requires exanimation of a myriad of samples and it is virtually impossible by conventional techniques. This task is ideally suited to investigation by a combinatorial approach aimed at the generation of libraries of pseudo-phase diagrams. In this study we developed a high-throughput screening method to generate phase diagrams over a large range of concentrations for cationic polysaccharide interaction with anionic surfactant in the presence and absence of dissolved electrolyte. Using a liquid handling system for sample preparation, we are able to analyze nearly 1000 samples per day, making the above goals of understanding electrolyte effects and coacervate structure-property relationships attainable.


Author(s):  
Francesca P. A. Fabbiani

High pressure has become an indispensable research tool in the quest for novel functional materials. High-pressure crystallographic studies on non-porous, framework materials based on coordination compounds are markedly on the rise, enabling the unravelling of structural phenomena and taking us a step closer to the derivation of structure–property relationships.


2020 ◽  
Vol 4 (11) ◽  
pp. 5513-5521 ◽  
Author(s):  
Carlos de la Cruz ◽  
Antonio Molina ◽  
Nagaraj Patil ◽  
Edgar Ventosa ◽  
Rebeca Marcilla ◽  
...  

DFT calculations reveal interesting structure–property relationships of the redox potentials of phenazines in non-aqueous media.


2019 ◽  
Vol 42 (18) ◽  
pp. 2968-2976 ◽  
Author(s):  
Mingrong Qian ◽  
Xiaoming Zhang ◽  
Huiyu Zhao ◽  
Xiaofeng Ji ◽  
Xiaodan Li ◽  
...  

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