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SUMMARY:Why implementation of multiscale simulation strategies to screenin
 g porous materials for adsorption applications is (so) challenging
DTSTART:20180517T103000
DTEND:20180517T113000
DTSTAMP:20260407T210856Z
UID:2be73adb39b34ebae13c3cdbe78efd45728de9a2fd9cbea73ea83624
CATEGORIES:Conferences - Seminars
DESCRIPTION:Prof. Lev Sarkisov\nThe University of Edinburgh\nChE-605 - Hig
 hlights in Energy Research seminar series\nThe discovery of new classes of
  porous adsorbents such as metal-organic frameworks (MOFs) has opened acce
 ss to a very large number of porous structures with a wide range of functi
 onalities\, which can be potentially exploited in different separation app
 lications. Experimental evaluation of all these materials for specific app
 lications is not feasible\, and as a result\, this prompted the developmen
 t of high throughput computational screening methods.\n \nIn this present
 ation\, I will reflect on the development of the multiscale strategies tha
 t combine molecular simulations and pressure swing adsorption modelling an
 d optimization to predict performance of the materials on the process scal
 e. Specifically\, I will focus on the challenges associated with the inter
 face between molecular and process levels of description and demonstrate t
 hat the emerging picture is quite complex. As a case study\, a well-known 
 4-step vacuum swing adsorption (VSA) cycle with light product pressurizati
 on (LPP)\, and Zeolite 13X as adsorbent in application to carbon dioxide r
 emoval from a typical flue gas stream (15% CO2\, 85% N2\, 1 atm) will be c
 onsidered. I will discuss (a) the effect of the protocol for fitting exper
 imental adsorption data with analytical adsorption models (e.g. dual-site 
 Langmuir model)\, (b) influence of the pellet porosity and (c) influence o
 f the pellet size on the process performance and material raking. Another 
 aspect of the multiscale strategies we intend to explore is the accuracy o
 f the molecular force fields\, particularly in reproducing nitrogen isothe
 rms\, and how this affects predictions for the performance of the material
  in a process and the resulting ranking.
LOCATION:I17 4 K2 https://plan.epfl.ch/?room==I17%204%20K2
STATUS:CONFIRMED
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