BEGIN:VCALENDAR
VERSION:2.0
PRODID:Linklings LLC
BEGIN:VTIMEZONE
TZID:Europe/Stockholm
X-LIC-LOCATION:Europe/Stockholm
BEGIN:DAYLIGHT
TZOFFSETFROM:+0100
TZOFFSETTO:+0200
TZNAME:CEST
DTSTART:19700308T020000
RRULE:FREQ=YEARLY;BYMONTH=3;BYDAY=-1SU
END:DAYLIGHT
BEGIN:STANDARD
TZOFFSETFROM:+0200
TZOFFSETTO:+0100
TZNAME:CET
DTSTART:19701101T020000
RRULE:FREQ=YEARLY;BYMONTH=10;BYDAY=-1SU
END:STANDARD
END:VTIMEZONE
BEGIN:VEVENT
DTSTAMP:20230831T095745Z
LOCATION:Davos
DTSTART;TZID=Europe/Stockholm:20230626T112000
DTEND;TZID=Europe/Stockholm:20230626T115000
UID:submissions.pasc-conference.org_PASC23_sess104_pos106@linklings.com
SUMMARY:P05 - Ab Initio Modeling of Magnetite Surfaces for Plutonium Reten
 tion
DESCRIPTION:Poster\n\nAnita S. Katheras and Konstantinos Karalis (Universi
 ty of Bern); Matthias Krack (Paul Scherrer Institute); Andreas C. Scheinos
 t (Helmholtz-Zentrum Dresden-Rossendorf); and Sergey V. Churakov (Paul Sch
 errer Institute, University of Bern)\n\nIn many countries, thick steel cas
 ks are used for the containment of high-level radioactive waste in deep ge
 ological repositories. In contact with pore-water, steel corrodes forming 
 mixed iron oxides, mainly magnetite at the surface. After tens of thousand
 s of years, casks may breach allowing leaching of the radionuclides by por
 e-water. The magnetite can retard dissolved radionuclides either by adsorp
 tion or structural incorporation [1,2]. Our goal is to better understand t
 hese interaction mechanisms by using computer simulations alongside experi
 ments [3]. Energetically favourable termination and stoichiometry of possi
 ble (111) Fe3O4 surfaces at repository relevant conditions are revealed ba
 sed on Kohn-Sham density functional theory with Hubbard correction (DFT+U)
  for Fe 3d electrons [4]. Further, classical molecular dynamics (MD) simul
 ations are applied to investigate the interaction at the water-magnetite i
 nterface. Moreover, after determining the U value to describe Pu 5f electr
 ons, ab initio MD simulations of sorption structures on expected magnetite
  (111) surfaces are performed.<br />[1] T. Dumas et al., ACS Earth Space C
 hem. 2019, 3, 2197-2206.<br />[2] R. Kirsch et al., Environ. Sci. Technol.
  2011, 45, 7267-7274.<br />[3] E. Yalçinta&#351; et al., Dalton Trans. 2016, 45
 , 17874-17885.<br />[4] A. Kéri et al., Environ. Sci. Technol. 2017, 51, 1
 0585-10594.\n\nSession Chair: Elaine M. Raybourn (Sandia National Laborato
 ries)
END:VEVENT
END:VCALENDAR