BEGIN:VCALENDAR
VERSION:2.0
PRODID:-//Memento EPFL//
BEGIN:VEVENT
SUMMARY:High-Throughput Computational Screening of MOFs for CO2 Separation
DTSTART:20200402T160000
DTEND:20200402T170000
DTSTAMP:20260609T075831Z
UID:82334106c60aa60ba41c8dcff5c1a03d418081b56410f7872d0bd2fe
CATEGORIES:Conferences - Seminars
DESCRIPTION:Prof. Seda Keskin\nDepartment of Chemical and Biological Engin
 eering\,\nKoc University\, Istanbul\, Turkey\nChE-606 - Highlights in Ener
 gy Research seminar series\nWe have witnessed the quick growth of a new ge
 neration nanoporous materials named as metal organic frameworks (MOFs) in 
 the last decade. MOFs have exceptional physical\, chemical and structural 
 properties such as low densities\, large surface areas and high porosities
  which make them promising materials for a large variety of applications\,
  mainly for CO2 separation. The number of MOFs has been increasing very ra
 pidly and experimental identification of materials exhibiting high CO2 sep
 aration potential is simply impractical. High-throughput computational scr
 eening studies in which several thousands of MOFs are evaluated to identif
 y the best candidates for a target gas separation is crucial in directing 
 experimental efforts to the most useful materials. In this talk\, we will 
 show how molecular simulations were used to screen the MOF database to ide
 ntify the best materials for CO2 separation from flue gas (CO2/N2) and lan
 dfill gas (CO2/CH4) in addition to CO2/H2 and CH4/H2 separations. We first
  validated molecular simulations by comparing the simulated CO2 uptakes\, 
 CO2/N2\, CO2/CH4\, and CO2/H2 selectivities of various types of MOFs with 
 the available experimental data and then computed several adsorbent evalua
 tion metrics such as selectivity\, working capacity\, and regenerability o
 f MOFs. The top performing MOFs for each gas separation were identified ba
 sed on the combination of these metrics. We will also discuss the relation
 s between structural properties of MOFs and their separation performances 
 to provide structure-property relationships that can serve as a map for ex
 perimental synthesis of new MOFs with better performances. These results w
 ill accelerate the design and development of novel materials for efficient
  CO2 capture and separation.\n\nThe seminar can also be followed remotely 
 by joining the online Cisco WebEx meeting (connection possible 15 minutes 
 before the talk).\nYou can find how to use 'Cisco WebEx' on MacOS (PDF fil
 e) or on a Windows system (PDF file).\nIn case of problem\, you can contac
 t our IT support (37679 - it.vs@epfl.ch)
LOCATION:Tzeuzier\, I17 4 K2 https://plan.epfl.ch/?room==I17%204%20K2
STATUS:CANCELLED
END:VEVENT
END:VCALENDAR