Massive Anisotropic Thermal Expansion and Thermo-Responsive Breathing in Metal-Organic Frameworks Modulated by Linker Functionalization

2013 ◽  
Vol 23 (48) ◽  
pp. 5990-5996 ◽  
Author(s):  
Sebastian Henke ◽  
Andreas Schneemann ◽  
Roland A. Fischer
Keyword(s):  
Thermal Expansion ◽  
Metal Organic Frameworks ◽  
Anisotropic Thermal Expansion ◽  
Metal Organic

Negative, anisotropic thermal expansion in monolithic thin films of crystalline metal-organic frameworks

2016 ◽  
Vol 222 ◽  
pp. 241-246 ◽  
Author(s):  
Zhengbang Wang ◽  
Peter G. Weidler ◽  
Carlos Azucena ◽  
Lars Heinke ◽  
Christof Wöll
Keyword(s):  
Thin Films ◽  
Thermal Expansion ◽  
Metal Organic Frameworks ◽  
Anisotropic Thermal Expansion ◽  
Metal Organic ◽  
Crystalline Metal

scholarly journals Unravelling thermal stress due to thermal expansion mismatch in metal–organic frameworks for methane storage

2021 ◽  
Author(s):  
Jelle Wieme ◽  
Veronique Van Speybroeck
Keyword(s):  
Thermal Expansion ◽  
Thermal Stress ◽  
Pressure Coefficient ◽  
Metal Organic Frameworks ◽  
Methane Storage ◽  
Thermal Expansion Mismatch ◽  
Thermal Pressure ◽  
Temperature Changes ◽  
Metal Organic ◽  
The Impact

Thermal stress is present in metal–organic frameworks undergoing temperature changes during adsorption and desorption. We computed the thermal pressure coefficient as a proxy for this phenomenon and discuss the impact of thermal expansion mismatch.

scholarly journals Retrofitting metal-organic frameworks

2019 ◽  
Vol 10 (1) ◽  
Author(s):  
Christian Schneider ◽  
David Bodesheim ◽  
Julian Keupp ◽  
Rochus Schmid ◽  
Gregor Kieslich
Keyword(s):  
Thermal Expansion ◽  
Low Cost ◽  
Metal Organic Framework ◽  
Metal Organic Frameworks ◽  
Computational Framework ◽  
Expansion Behavior ◽  
Open Metal Sites ◽  
Metal Organic ◽  
Set Up ◽  
Linker Molecules

Abstract The post-synthetic installation of linker molecules between open-metal sites (OMSs) and undercoordinated metal-nodes in a metal-organic framework (MOF) — retrofitting — has recently been discovered as a powerful tool to manipulate macroscopic properties such as the mechanical robustness and the thermal expansion behavior. So far, the choice of cross linkers (CLs) that are used in retrofitting experiments is based on qualitative considerations. Here, we present a low-cost computational framework that provides experimentalists with a tool for evaluating various CLs for retrofitting a given MOF system with OMSs. After applying our approach to the prototypical system CL@Cu3BTC2 (BTC = 1,3,5-benzentricarboxylate) the methodology was expanded to NOTT-100 and NOTT-101 MOFs, identifying several promising CLs for future CL@NOTT-100 and CL@NOTT-101 retrofitting experiments. The developed model is easily adaptable to other MOFs with OMSs and is set-up to be used by experimentalists, providing a guideline for the synthesis of new retrofitted MOFs with modified physicochemical properties.

Assessing Negative Thermal Expansion in Mesoporous Metal-Organic Frameworks by Molecular Simulation

2019 ◽  
Author(s):  
Jack D. Evans ◽  
Johannes P. Dürholt ◽  
Stefan Kaskel ◽  
Rochus Schmid
Keyword(s):  
Thermal Expansion ◽  
Molecular Simulation ◽  
Mechanical Stability ◽  
Metal Organic Frameworks ◽  
Negative Thermal Expansion ◽  
Considerable Effect ◽  
Vibrational Modes ◽  
Opposite Behavior ◽  
Metal Organic ◽  
Mesoporous Metal

Most conventional materials display expansion upon heating, so there is considerable interest in identifying materials that display the opposite behavior, negative thermal expansion (NTE). In the current study, seven mesoporous metal-organic frameworks (MOFs) of varying topology and composition, which exhibit outstanding porosity, were investigated using molecular simulation for temperature-induced contraction. We find exceptional NTE for the most porous MOFs and a correlation between the coefficient of NTE and porosity. The large molecular subunits of the MOFs were further studied to find they intrinsically display NTE, corresponding to terahertz vibrational modes. As a result, NTE has a considerable effect on the mechanical properties of these MOFs and is an important consideration for understanding the mechanical stability of new extremely porous materials.

Exceptional Negative Thermal Expansion in Isoreticular Metal–Organic Frameworks

2007 ◽  
Vol 119 (24) ◽  
pp. 4580-4583 ◽  
Author(s):  
David Dubbeldam ◽  
Krista S. Walton ◽  
Donald E. Ellis ◽  
Randall Q. Snurr
Keyword(s):  
Thermal Expansion ◽  
Metal Organic Frameworks ◽  
Negative Thermal Expansion ◽  
Metal Organic
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