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SUMMARY:Searching beyond the lamppost: atomistic simulation of mineral-wat
 er interfaces
DTSTART:20261104T140000Z
DTEND:20261104T150000Z
DTSTAMP:20261103T055100Z
UID:indico-event-19512@indico.psi.ch
CONTACT:matthias.krack@psi.ch
DESCRIPTION:Speakers: Ardalan Hayatifar (University of Saskatchewan)\n\nTh
 e fate of metals and metalloids in natural waters is controlled by their i
 nteractions at mineral-water interfaces. These interfaces are difficult to
  probe experimentally\, because the interfacial signal is obscured by the 
 bulk. Surface complexation models reproduce macroscopic adsorption data\, 
 but they rely on postulated surface species and fitted\, often non-unique 
 constants that must be validated independently. Atomistic modeling faces i
 ts own limits: density functional theory (DFT) is restricted in length and
  time scale\, particularly for the geochemically important Fe-bearing phas
 es\, while classical force fields lack transferability and cannot describe
  reactivity.\nIn this talk\, I describe my journey from synthetic chemistr
 y to molecular simulation. I first summarize my doctoral work on germanium
  chemistry\, including germylium-mediated C-F bond activation and amide bo
 nd formation. I then discuss how combining ab initio molecular dynamics (A
 IMD) with synchrotron X-ray scattering resolves the uptake of vanadium by 
 schwertmannite\, a nanocrystalline mineral common in acid mine drainage en
 vironments. Next\, I examine the interaction of V with ferrihydrite\, anot
 her abundant Fe mineral\, using AIMD snapshots and embedded-cluster time-d
 ependent DFT to calculate V K-edge pre-edge features for comparison with e
 xperimental X-ray absorption spectra. I further present AIMD simulations o
 f Li2SO4·H2O under pressure that provide insight into the prograde "sulfa
 te surge" observed in deep hydrothermal fluids. Finally\, I discuss the MA
 CE-MP-0 foundation model as a starting point for machine-learning framewor
 ks to simulate these geochemical systems.\n\nhttps://indico.psi.ch/event/1
 9512/
LOCATION:OVGA/200
URL:https://indico.psi.ch/event/19512/
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