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

21 June 2019, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


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.


Metal-Organic Frameworks
Negative thermal expansion
Molecular Simulation Study

Supplementary materials

article SI


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