Thermodynamic Methods and Models to Study Flexible Metal-Organic Frameworks

被引:97
作者
Coudert, Francois-Xavier [1 ]
Boutin, Anne [2 ,3 ]
Jeffroy, Marie [4 ,5 ]
Mellot-Draznieks, Caroline [6 ]
Fuchs, Alain H. [1 ]
机构
[1] Chim ParisTech, F-75005 Paris, France
[2] CNRS, Ecole Normale Super, Dept Chem, F-75005 Paris, France
[3] UPMC, F-75005 Paris, France
[4] Univ Paris 11, Lab Chim Phys, F-1405 Orsay, France
[5] CNRS, F-1405 Orsay, France
[6] UCL, Dept Chem, London WC1H 0AJ, England
基金
英国工程与自然科学研究理事会;
关键词
adsorption; nanoporous materials; osmotic ensemble; soft porous crystals; statistical thermodynamics; NEGATIVE THERMAL-EXPANSION; CANONICAL MONTE-CARLO; MOLECULAR-DYNAMICS; STRUCTURAL TRANSITION; FORCE-FIELD; ZEOLITE-RHO; X-RAY; COORDINATION-POLYMER; PHASE-TRANSITION; HYDROGEN STORAGE;
D O I
10.1002/cphc.201000590
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
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.
引用
收藏
页码:247 / 258
页数:12
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