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SUMMARY:IMX Seminar Series - Operando modeling of realistic functional nan
 oporous materials
DTSTART:20210927T131500
DTEND:20210927T141500
DTSTAMP:20260427T202653Z
UID:af0f22e651960629a8c36b6d18408995108892bbf32e100dc84d6c01
CATEGORIES:Conferences - Seminars
DESCRIPTION:Prof. Veronique van Speybroek\, Center for Molecular Modeling\
 , Belgium\nNanoporous materials having pores with dimensions less than 100
  nm\, are omnipresent in many application fields such as catalysis\, separ
 ation\, energy storage\, etc. The ultimate dream would be to design materi
 als to specific needs such as having the desired surface area\, nanoconfin
 ement\, etc. This is a very ambitious goal both for theoreticians and expe
 rimentalists\, as one is confronted with an inherent problem of attainable
  length and time scales. From experimental characterization point of view\
 , one tries to push the limits of spatial and temporal resolution to syste
 matically smaller scales\, whereas modeling typically adopts a bottom-up a
 pproach\, starting from atomistic information and trying to bridge to expe
 rimental scales. So far\, theoretically attainable length scales within th
 e field of nanostructured materials are limited to a few tens of nanometer
 s and common molecular dynamics (MD) runs extend well into the nanosecond 
 range\, depending on the level of theory used to calculate the forces betw
 een the atoms.\nAdditionally\, it is important to realize that the functio
 nal response of materials is largely affected by the conditions in which t
 hey do the work. Therefore\, it is essential to account in a modeling appr
 oach for so called operando conditions taking into account realistic tempe
 ratures\, pressures\, presence of moisture\, etc. Operando modeling can ce
 rtainly not be achieved with one single technique. Instead a range of mode
 ls based on molecular dynamics (MD) methods\, microkinetic models\, and ma
 chine learning algorithms are currently explored. Within this talk\, I wil
 l highlight how advanced molecular dynamics simulations can help in unders
 tanding the function of nanoporous materials under operating conditions. I
  will illustrate various modeling concepts by examples in the field of zeo
 lite catalysis\, phase transformations in Metal-organic Frameworks. It wil
 l become clear how modeling in close synergy with experiment is quintessen
 tial in understanding the function of nanostructured materials. I will end
  with some perspectives on modeling spatiotemporal behavior in nanoporous 
 materials.
LOCATION:https://epfl.zoom.us/j/63529996287
STATUS:CONFIRMED
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