Engineering Precisely Controlled Negative and Zero Thermal Expansion Behaviors in Metal-Organic Frameworks.

2019 ◽  
Author(s):  
Nicholas C Burtch
Keyword(s):  
Thermal Expansion ◽  
Metal Organic Frameworks ◽  
Metal Organic

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.

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

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

scholarly journals Negative Thermal Expansion Design Strategies in a Diverse Series of Metal–Organic Frameworks

2019 ◽  
Vol 29 (48) ◽  
pp. 1904669 ◽  
Author(s):  
Nicholas C. Burtch ◽  
Samuel J. Baxter ◽  
Jurn Heinen ◽  
Ashley Bird ◽  
Andreas Schneemann ◽  
...  
Keyword(s):  
Thermal Expansion ◽  
Metal Organic Frameworks ◽  
Negative Thermal Expansion ◽  
Design Strategies ◽  
Metal Organic

scholarly journals Geometric switching of linear to area negative thermal expansion in uniaxial metal–organic frameworks

CrystEngComm ◽  
2014 ◽  
Vol 16 (17) ◽  
pp. 3498-3506 ◽  
Author(s):  
Ines E. Collings ◽  
Matthew G. Tucker ◽  
David A. Keen ◽  
Andrew L. Goodwin
Keyword(s):  
Thermal Expansion ◽  
Metal Organic Frameworks ◽  
Negative Thermal Expansion ◽  
Metal Organic

The direction of anisotropic negative thermal expansion switches for the two quartzlike metal–organic frameworks deuterium indium terephthalate and zinc isonicotinate; we show this inversion to be geometric, rather than chemical, in origin.

scholarly journals Controlling Thermal Expansion: A Metal–Organic Frameworks Route

2016 ◽  
Vol 28 (22) ◽  
pp. 8296-8304 ◽  
Author(s):  
Salvador R. G. Balestra ◽  
Rocio Bueno-Perez ◽  
Said Hamad ◽  
David Dubbeldam ◽  
A. Rabdel Ruiz-Salvador ◽  
...  
Keyword(s):  
Thermal Expansion ◽  
Metal Organic Frameworks ◽  
Metal Organic
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