BEGIN:VCALENDAR
VERSION:2.0
PRODID:-//Talks.cam//talks.cam.ac.uk//
X-WR-CALNAME:Talks.cam
BEGIN:VEVENT
SUMMARY:Thermal properties of MOF5: a comparison of molecular dynamics and
  Wigner transport approaches - Raffaela Cabriolu\, Norwegian University of
  Science and Technology (NTNU) 
DTSTART:20230227T143000Z
DTEND:20230227T150000Z
UID:TALK197716@talks.cam.ac.uk
CONTACT:Dr M. Simoncelli
DESCRIPTION:Metal-Organic Frameworks (MOFs) are crystalline materials that
  consist of an organic linker and a metal node. At present over 100\,000 M
 OFs have been synthesized with applications ranging from gas storage and s
 eparations to catalysis and sensing. The thermal conductivity (TC) of MOFs
  is an important parameter for many applications that have different requi
 rements. High thermal conductivity\, for instance\, is beneficial for gas 
 storage and separation\, as the heat that is released upon adsorption need
 s to be dissipated. Applications in thermoelectric energy conversion devic
 es\, instead\, require low TC to optimise their efficiency. Despite its im
 portance\, the transport of heat in MOFs is not yet understood. In this se
 minar I present the predictions from an exact classical-mechanics descript
 ion\, i.e. Green Kubo\, and from a novel quantum approach based on the Wig
 ner distribution\, in comparison with experimental results. At room temper
 ture\, the agreement among the three sets of data is good\, and the slight
  deviation between classical and quantum approach will be discussed.
LOCATION:Zoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHpt
 UXlRSkppQT09
END:VEVENT
END:VCALENDAR