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DTSTAMP:20260605T154542Z
LOCATION:Bldg. 6 - Room 004
DTSTART;TZID=Europe/Stockholm:20260630T134500
DTEND;TZID=Europe/Stockholm:20260630T154500
UID:submissions.pasc-conference.org_PASC26_sess143@linklings.com
SUMMARY:MS3C - Nanomaterials in Aquatic Environments: Modeling, Risks, and
  Earth-System Interactions
DESCRIPTION:Organizer(s): Miroslava Nedyalkova (University of Geneva), and
  Marco Lattuada (University of Fribourg)\n\nNanomaterials are increasingly
  present in rivers, lakes, groundwater, and through atmospheric deposition
 , raising new scientific questions that span multiple spatial and temporal
  scales. While engineered and incidental nanomaterials can provide benefit
 s through advanced sensing, catalysis, and environmental remediation, they
  may also pose risks to aquatic ecosystems, water resources, and biogeoche
 mical cycles. Understanding these dual roles requires computational and ex
 perimental approaches capable of linking molecular-scale interactions to h
 ydrological and Earth-system dynamics. This minisymposium brings together 
 researchers from environmental science, computational chemistry, and mater
 ials science to discuss emerging methods for characterizing the behavior, 
 fate, and impacts of nanomaterials in aquatic environments. A central focu
 s is the development of multiscale modeling frameworks that integrate chem
 ical reactivity, surface processes, aggregation and transformation pathway
 s. . At the nanoscale, material properties such as surface chemistry, diss
 olution behavior, and environmental aging critically influence mobility, p
 ersistence, and ecological effects.\n\nData-Driven Prediction of Spin-Cros
 sover Systems Using Electronic Structure Calculations\n\nSpin-crossover (S
 CO) systems exhibit reversible transitions between high-spin and low-spin 
 states, making them promising candidates for molecular switches, sensors, 
 and memory devices. In this work, we present a data-driven framework that 
 integrates electronic structure calculations with statistical...\n\n\nJord
 i Cirera (University of Barcelona)\n---------------------\nWater-Mediated 
 Aluminum Migration at the Amorphous Alumina–Zeolite Interface\n\nIndustria
 l catalysts are commonly fabricated with binders to convert fine powders i
 nto mechanically robust structures, such as pellets, capable of withstandi
 ng demanding industrial conditions. Although often considered inert, binde
 rs play an important role in enhancing mechanical strength, controlli...\n
 \n\nMattia Turchi and Ivan Lunati (Empa) and Giovanni Maria Piccini (Unimo
 re)\n---------------------\nChemical Determinants of Metabolite Corona For
 mation on Silver Nanoparticles in Aquatic Systems\n\nSilver nanoparticles 
 (AgNPs) are increasingly detected in aquatic environments due to their wid
 espread use. Their behaviour is governed by interactions with biomolecules
  that form eco- and bio-coronas. While previous studies have largely focus
 ed on proteins and lipids, the role of low-molecular-weig...\n\n\nMiroslav
 a Nedyalkova (University of Fribourg)\n---------------------\nSpectra to M
 olecule: Language Models for Automated Structure Elucidation\n\nStructure 
 elucidation is integral in the day-to-day operation of any organic chemist
 ry laboratory allowing the composition of unknown substances to be determi
 ned. Most commonly this is achieved via different spectroscopic techniques
 . First among them Nuclear Magnetic Resonance (NMR), Infrared (IR) s...\n\
 n\nMarvin Alberts (IBM Research)\n\nDomain: Climate, Weather, and Earth Sc
 iences\n\nSession Chair: Marco Lattuada (Universiity of Fribourg)
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