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SUMMARY:Ab initio free energy calculations for gas adsorption and separati
 on in nanoporous systems
DTSTART:20190214T160000
DTEND:20190214T170000
DTSTAMP:20260503T144823Z
UID:315e9a9fd3e7fbde09f6cda3abf84622ea85418037c3f44fbed22d9d
CATEGORIES:Conferences - Seminars
DESCRIPTION:Prof. Joachim Sauer\nInstitute of Chemistry\,\nHumboldt Univer
 sity\,\nBerlin\, Germany\nChE-605 - Highlights in Energy Research seminar 
 series\nMetal-organic frameworks (MOFs) are promising materials for gas st
 orage\, e.g. storage of energy carriers such as H2\, and gas separation pr
 ocesses\, e.g. removal of CO2 from CH4. The rational design of new adsorbe
 nts with enhanced separation performance at optimized separation condition
 s requires reliable predictions of adsorption isotherms and co-adsorption 
 selectivities with no other input than the atomic position. This we achiev
 e with Grand Canonical Monte Carlo (GCMC) simulations on a lattice of adso
 rption sites. The Hamiltonian is defined by Gibbs free energies of adsorpt
 ion on individual sites and lateral interaction energies (adsorbate-adsorb
 ate) calculated\, both obtained with quantum chemical ab initio calculatio
 ns.\nCurrently\, co-adsorption isotherms are almost exclusively obtained f
 rom single component isotherms using the Ideal Adsorbed Solution Theory (I
 AST). Based on our ab initio calculation we analyse the underlying approxi
 mations and propose an improved model for systems with strong lateral inte
 ractions.\n\nThe seminar can also be followed remotely by joining the onli
 ne Cisco WebEx meeting (connection possible 15 minutes before the talk).\n
 See here the documentation how to install the Cisco WebEx add-on on your c
 omputer.\nIn case of problem\, you can contact our IT support (37679 - it.
 vs@epfl.ch )\n 
LOCATION:I17 4 K2 https://plan.epfl.ch/?room==I17%204%20K2
STATUS:CONFIRMED
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