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SUMMARY:Sipping from the Holy Grail: Simulating the Self Assembly of Nanop
 orous Materials
DTSTART:20180329T103000
DTEND:20180329T113000
DTSTAMP:20260510T082004Z
UID:5f1e80f4717ee2c0cb1a61df723569f3e2925c6513f6b9bca6a8822c
CATEGORIES:Conferences - Seminars
DESCRIPTION:Scott AUERBACH\nProfessor of Chemistry and Chemical Engineerin
 g\,\nUMass Amherst\, USA\nChE-605 - Highlights in Energy Research seminar 
 series\nZeolites are the most used catalysts by weight on earth and offer 
 the potential for new applications in carbon dioxide capture\, biofuel pro
 duction\, and nano-electronics. The applications of zeolites arise from th
 eir nanoporous crystalline structures and stabilities. Despite the great i
 mportance of zeolites\, zeolite chemists still rely heavily on trial-and-e
 rror in their search for new materials\, because the mechanisms controllin
 g zeolite formation remain poorly known. Understanding such mechanisms wi
 ll be critical to one of the "holy grails" of materials science -- rationa
 l design of tailor-made nanoporous materials. In this lecture\, we tell th
 e story of a multi-scale molecular modeling programme [1] in search of thi
 s holy grail.\nWe begin by reviewing present-day understanding of zeolite 
 synthesis with a focus on the role of "structure directing agents" (SDAs).
  We study this problem through a multi-scale application of Density Functi
 onal Theory (DFT) and Monte Carlo (MC) methods. Our DFT calculations provi
 de key structural and energetic parameters\, and explain the curiously wid
 e range of bulk moduli observed for silica polymorphs. We then discuss mod
 els of silica polymerization sampled with MC to simulate amorphous silica\
 , silica-SDA nanoparticles\, zeolites\, and mesoporous silica. Our MC simu
 lations reproduce NMR signatures of silica polymerization\; predict that s
 uch polymerization is not diffusion controlled\; and reveal sought-after s
 tructures of silica-SDA nanoparticles. Replica exchange MC is found to be 
 essential for modeling zeolite crystallization\, allowing predictions of S
 DA sizes that optimize zeolite yield and crystallization rate. We conclude
  with remarks about the potential for molecular modeling to peer even more
  deeply into the atomic dance of nanopore formation.\n[1] SM Auerbach\, W
  Fan\, and PA Monson\, “Modeling the Assembly of Nanoporous Silica Mater
 ials”\, International Reviews in Physical Chemistry 34\, 35-70 (2015). 
 (https://doi.org/10.1080/0144235X.2014.988038)\n\nThe seminar can also be 
 followed remotely by joining the online Cisco WebEx meeting (connection po
 ssible 15 minutes before the talk).\nSee here the documentation how to ins
 tall the Cisco WebEx add-on on your computer.\nIn case of problem\, you ca
 n 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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