Understanding the bottlenecks of thermal transport in Metal Organic Frameworks

Wieser, S. (Speaker), Kamencek, T. (Contributor), Zojer, E. (Contributor), O. N. Bedoya-Martínez (Contributor)

Activity: Talk or presentationTalk at conference or symposiumScience to science

Description

Many of the applications for metal-organic frameworks (MOFs), like gas storage and catalysis, rely on the effectiveness of heat dissipation. Therefore it is crucial to investigate their thermal transport properties. As MOFs allow for easy modifications in their composition and architecture, an in-depth understanding of the structure-to-property relationship will allow a precise tailoring of the material to meet specific requirements. Here we apply classical molecular dynamics (MD) simulations, in combination with the MOF-FF force field potential, to investigate the heat transport properties of MOFs with
different composition. For determining the thermal conductivities of the observed systems both equilibrium and non-equilibrium molecular dynamics approaches have been applied.
The initial focus is on the isoreticular family of MOFs (IRMOFS) where different
combinations of metallic nodes and organic linkers are investigated. Special care is taken to analyze the node-linker interfaces occurring in MOFs, as they are identified as a major limiting factor for heat transport. Vibrational properties have also been investigated in the framework of density-functional-theory, in order to provide additional insight. We show that using lighter metallic nodes or smaller linkers can significantly increase thermal conductivity and that the nature of the organic-inorganic interface severely impacts thermal transport.
Period17 Sep 2019
Event titlePorous Materials@Work Summer School
Event typeConference
LocationGraz, Austria

Keywords

  • Thermal transport
  • Metal-organic framework
  • Molecular Dynamics Simulation

Treatment code (Nähere Zuordnung)

  • Theoretical

Fields of Expertise

  • Advanced Materials Science

ASJC Scopus subject areas

  • Condensed Matter Physics