Understanding the bottlenecks of thermal transport in Metal-Organic Frameworks

Wieser, S. (Speaker), Kamencek, T. (Contributor), Zojer, E. (Contributor), Rochus Schmid (Contributor), Johannes P Dürholt (Contributor), O. N. Bedoya-Martínez (Contributor)

Activity: Talk or presentationTalk at conference or symposiumScience to science

Description

Metal-Organic Frameworks (MOFs) represent a family of highly porous
materials that have shown promising properties for numerous applications
including gas-storage and catalysis. As most of the applications
for MOFs rely on the effectiveness of heat dissipation, it is crucial to investigate
their thermal transport properties in detail. These materials
allow for easy modifications in their structural composition and architecture.
Thus, an in-depth understanding of the structure-to-property
relationship will allow a precise tailoring of the material to meet individual
requirements. Here we apply molecular dynamics (MD) simulations,
in combination with the MOF-FF force field potential, to
investigate the heat transport properties of MOFs with different composition
(i.e. varying the organic and inorganic components). Special
care is taken to analyze the periodic interfaces between the individual
segments occurring in MOFs, as they are identified as a major limiting
factor for heat transport. Furthermore, vibrational properties have
been investigated in the framework of density-functional-theory, in order
to provide further analysis leading to a more generally applicable
prediction of the thermal conductivity for different MOF morphologies.
Period3 Apr 2019
Held at2019 DPG-Frühjahrstagung
Event typeConference
LocationRegensburg, Germany, Bavaria
Degree of RecognitionInternational

Keywords

  • Thermal Transport
  • Metal-organic framework
  • Molecular Dynamics Simulation
  • Condensed Matter Physics
  • Advanced Materials Science
  • Theoretical