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Thermodynamic Methods and Models to Study Flexible Metal–Organic Frameworks
Author(s) -
Coudert FrançoisXavier,
Boutin Anne,
Jeffroy Marie,
MellotDraznieks Caroline,
Fuchs Alain H.
Publication year - 2011
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201000590
Subject(s) - nanoporous , adsorption , metal organic framework , porosity , porous medium , materials science , nanotechnology , process (computing) , computer science , chemistry , composite material , operating system
Much attention has recently been focused on a fascinating subclass of metal‐organic frameworks that behave in a remarkable stimuli‐responsive fashion. These soft porous crystals feature dynamic crystalline frameworks displaying reversible, large‐amplitude structural deformations under external physical constraints such as temperature, electric field or gas exposure. The number of reported syntheses of such materials is rapidly growing and they are promising for practical applications, such as gas capture, purification and fluid separation. Herein, we summarize the recently developed thermodynamic tools that can help understand the process of fluid adsorption and fluid mixture coadsorption in these flexible nanoporous materials. These tools, which include both molecular simulation methods and analytical models, can help rationalize experimental results and predict adsorption properties over a wide range of thermodynamic conditions. A particular focus is given on how these methods can guide the experimental exploration of a large number of materials and working conditions (temperature, pressure, composition) to help design efficient processes relying on fluid adsorption in soft porous crystals.