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PRODID:https://murmitoyen.com/events/vanille/udem/
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BEGIN:VEVENT
UID:69da42caaf55d
DTSTAMP:20260411T084706
DTSTART:20180907T113000
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TRANSP:OPAQUE
DTEND:20180907T123000
URL:https://murmitoyen.com/events/vanille/udem/detail/822184-atomistic-simu
 lations-of-ordered-and-disordered-carbons-lmimickingr-ltargetingr-and-lima
 gingr-roland-pellenq-mit
LOCATION:Pavillon Roger-Gaudry \, 2900\, boul. Édouard-Montpetit\, Local M
 -415\, Montréal\, QC\, Canada
SUMMARY:Atomistic simulations of ordered and disordered carbons: “mimicki
 ng”\, “targeting” and “imaging” - Roland Pellenq (MIT)
DESCRIPTION:Atomistic simulation techniques have become extremely valuable 
 tools for the elucidation of the structure of disordered or (partially) or
 dered materials. These techniques not only allow for the production of lar
 ge-scale three-dimensional representations of the materials from the atomi
 c scale\, but also to predict most of their properties\, and in some cases
 \, to assess their formation mechanisms. In this talk\, I will focus on ca
 rbon materials that can be ordered as well as disordered. There two routes
  to obtain realistic molecular-scale reconstruction of porous carbons: mim
 icking their formation process and targeting a “final” state by constr
 aining/guiding the simulation using experimental texture information. Obvi
 ously the first is a priori more predictive than the second but requires d
 ealing upfront with chemistry (through reactive force fields) than can be 
 rather complex with kinetically hindered processes.
\n 
\nTo illustrate t
 he mimicking route\, I will present (i) the Grand-Canonical numerical synt
 hesis of ordered carbon phases by carbon vapor deposition on zeolites and 
 MCM-type mesoporous oxides\, (ii) the Replica Exchange MD simulation of th
 e geological degradation of organic matter (lignin\, cellulose and fatty a
 cids) into disordered nanoporous carbons and kerogen phases with the produ
 ction of a complex liquid phase. The so-called targeting route will be ill
 ustrated with the example of the kerogen phases using the Hybrid-Reverse M
 onte-Carlo approach with an extension towards their mechanical properties 
 from elasticity to failure (fracture). Finally\, I will present new electr
 on-tomography 3D images with sub-nanometric resolution that allow structur
 al characterization of disordered organic porous networks as well as mecha
 nical and confined fluid transport properties to be derived in a consisten
 t manner including knowledge that was gained from atomistic simulations. A
 pplied to kerogen phases\, the results of this unprecedented approach evid
 enced i) increasingly tortuous and connected pore networks with respect to
  thermal maturity\, ii) the crucial effect of topology and adsorbed fluids
  on the mechanical behavior\, and iii) the dominant impact of diffusion me
 chanisms occurring within the nanoporosity on hydrocarbon transport at the
  mesoscale.
\n 
\nLa conférence est pour tout public et le café est ser
 vi dès 11h30.
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