scholarly journals Assessing negative thermal expansion in mesoporous metal–organic frameworks by molecular simulation

2019 ◽  
Vol 7 (41) ◽  
pp. 24019-24026 ◽  
Author(s):  
Jack D. Evans ◽  
Johannes P. Dürholt ◽  
Stefan Kaskel ◽  
Rochus Schmid
Keyword(s):  
Thermal Expansion ◽  
Porous Materials ◽  
Molecular Simulation ◽  
Mechanical Stability ◽  
Metal Organic Frameworks ◽  
Negative Thermal Expansion ◽  
Molecular Simulations ◽  
Considerable Effect ◽  
Metal Organic ◽  
Mesoporous Metal

Molecular simulations reveal that mesoporous metal–organic frameworks display large volumetric negative thermal expansion, which has a considerable effect on mechanical stability, outlining an alternative application for these ultra-porous materials.

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.

scholarly journals 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

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 Reversible switching between positive and negative thermal expansion in a metal–organic framework DUT-49

2020 ◽  
Vol 8 (39) ◽  
pp. 20420-20428
Author(s):  
Bikash Garai ◽  
Volodymyr Bon ◽  
Anastasia Efimova ◽  
Martin Gerlach ◽  
Irena Senkovska ◽  
...  
Keyword(s):  
Thermal Expansion ◽  
Single Crystal ◽  
Metal Organic Framework ◽  
Negative Thermal Expansion ◽  
X Ray Diffraction ◽  
Guest Molecules ◽  
X Ray ◽  
Metal Organic ◽  
Mesoporous Metal ◽  
Organic Framework

Reversible switching between positive and negative thermal expansion of a mesoporous metal-organic framework DUT-49 has been demonstrated and studied by synchrotron single-crystal X-ray diffraction with different guest molecules in the pores.

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 Compositional Inhomogeneity and Tuneable Thermal Expansion in Mixed-Metal ZIF-8 Analogues

2018 ◽  
Author(s):  
Adam Sapnik ◽  
Harry Geddes ◽  
Emily Reynolds ◽  
Hamish Yeung ◽  
Andrew Goodwin
Keyword(s):  
Thermal Expansion ◽  
Variable Temperature ◽  
Metal Organic Frameworks ◽  
Negative Thermal Expansion ◽  
Cation Substitution ◽  
X Ray ◽  
Thermal Expansion Behaviour ◽  
Metal Organic ◽  
Complete Miscibility ◽  
Expansion Behaviour

<div>We study the structural and thermomechanical effects</div><div>of cation substitution in the compositional family of</div><div>metal–organic frameworks Zn1􀀀xCdx(mIm)2 (HmIm = 2-</div><div>methylimidazole). We find complete miscibility for all</div><div>compositions x, with evidence of inhomogeneous distributions of Cd and Zn that in turn affect framework aperture characteristics. Using variable-temperature X-ray powder diffraction measurements, we show that Cd substitution drives a threefold reduction in the magnitude of thermal expansion behaviour. We interpret this effect in terms of an increased density of negative thermal expansion modes in the more flexible Cd-rich frameworks.</div>

scholarly journals Compositional Inhomogeneity and Tuneable Thermal Expansion in Mixed-Metal ZIF-8 Analogues

2018 ◽  
Author(s):  
Adam Sapnik ◽  
Harry Geddes ◽  
Emily Reynolds ◽  
Hamish Yeung ◽  
Andrew Goodwin
Keyword(s):  
Thermal Expansion ◽  
Variable Temperature ◽  
Metal Organic Frameworks ◽  
Negative Thermal Expansion ◽  
Cation Substitution ◽  
X Ray ◽  
Thermal Expansion Behaviour ◽  
Metal Organic ◽  
Complete Miscibility ◽  
Expansion Behaviour

<div>We study the structural and thermomechanical effects</div><div>of cation substitution in the compositional family of</div><div>metal–organic frameworks Zn1􀀀xCdx(mIm)2 (HmIm = 2-</div><div>methylimidazole). We find complete miscibility for all</div><div>compositions x, with evidence of inhomogeneous distributions of Cd and Zn that in turn affect framework aperture characteristics. Using variable-temperature X-ray powder diffraction measurements, we show that Cd substitution drives a threefold reduction in the magnitude of thermal expansion behaviour. We interpret this effect in terms of an increased density of negative thermal expansion modes in the more flexible Cd-rich frameworks.</div>

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