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DTSTAMP:20260425T105020Z
UID:66fe99f19625f867399429@ist.ac.at
DTSTART:20250327T110000
DTEND:20250327T120000
DESCRIPTION:Speaker: Sonia Cambiaso\nhosted by Andela Saric\nAbstract: Hydr
 ophobic nanoporous materials resist water intrusion due to confined spaces
  and hydrophobicity\, requiring pressure to force water in. In these condi
 tions\, water enters the nanopores only under pressure\, and vapor bubbles
  must nucleate to cause the opposite phenomenon of extrusion\, which typic
 ally occurs at lower pressures1. Controlling intrusion/extrusion (IE) hyst
 eresis is crucial for applications like energy materials\, high-performanc
 e liquid chromatography\, and liquid porosimetry2\, yet its molecular mech
 anisms remain unclear.We develop a coarse-grained (CG) model of a function
 alized silica nanopore to investigate how surface heterogeneities influenc
 e IE. While atomistic simulations often employ smooth hydrophobic surfaces
 \, our model explicitly accounts for organosilane grafting.Molecular Dynam
 ics simulations reveal how small variations in graftingsuch as chain lengt
 h and densitysignificantly impact IE\, modifying pressures\, their abruptn
 ess\, and energy dissipation. Local variations in pore radius and contact 
 angle\, induced by grafting heterogeneities\, can pin water\, shifting IE 
 pressures by up to 60 MPa and doubling energy dissipation.This CG approach
  bridges microscopic structure and macroscopic behavior\, offering new ins
 ights into the design of energy materials\, chromatography columns\, and p
 orosimetry analysis. We are extending the model to more realistic geometri
 es and pore networks\, closing the gap between idealized single-pore model
 s and complex porous matrices while maintaining sub-molecular resolution.(
 1) Giacomello\, A. et al.\, Eur. Phys. J. B 2021.(2) Fraux\, G. et al.\, C
 hem. Soc. Rev. 2017.
LOCATION:Office Bldg West / Ground floor / Heinzel Seminar Room (I21.EG.101
 )\, ISTA
ORGANIZER:cpetz@ist.ac.at
SUMMARY:Sonia Cambiaso: Grafting heterogeneities rule intrusion and extrusi
 on in nanopores
URL:https://talks-calendar.ista.ac.at/events/5669
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