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Theme 8

Interfacial Geochemistry: From Nano-scale Processes to Meso-scale Results

Paul Fenter, ANL-Chicago,
Johannes Lützenkirchen, Karlsruhe, Germany,

Co-hosted sessions

SESSIONS

8a. Mineral growth and dissolution: modern approaches to molecular-level reaction mechanism determination with implications for toxic metal sequestration, biomineralization, and engineering.

(co-hosted by Themes 8, 18 and 19)

Co-convenors:
Andrew Stack (Oak Ridge National Laboratory) - stackagornl.gov
Steve Higgins (Wright State University) - steven.higginswright.edu
Frank Heberling (Karlsruhe Institute of Technology) - frank.heberlingkit.edu

Understanding the basis and mechanisms by which the growth and dissolution of minerals occurs has application in diverse settings, such as the prediction of the long term fate of contaminants for nuclear waste disposal, the design and implementation of carbon sequestration strategies, trapping of metal contaminants as impurities, and industrial processes like scale formation. This understanding is also important for the study of biomineralization and design of bio-inspired devices. Numerous challenges remain in unambiguously determining reaction mechanisms due to the complexity of these heterogeneous systems, including changing reaction mechanisms site reactivities with solution conditions, evolving morphologies of the minerals, as well as uncertainties in the theories used to predict the rates and extent of interface reactions (e.g., how far is toxic metal sequestration ruled by solid-solution thermodynamics or by precipitation kinetics?). In this session we will focus on recent and novel approaches to determine the mechanisms by which mineral growth and dissolution occur, either exclusively experimental, or work at the intersection of computation and experiment. The session is focused on molecular- or atomic-scale processes, with implications from the nano- to the meso-scale.

8b. Biologic mineralization and biomimetic model systems

Co-convenors:
Erika Griesshaber (LMU Munich, Germany) - e.griesshaberlrz.uni-muenchen.de
Helmuth Cölfen (University of Konstanz, Germany) - Helmut.Coelfenuni-konstanz.de
Wolfgang W.Schmahl (LMU Munich, Germany) - wolfgang.schmahllrz.uni-muenchen.de

Mineralization driven by biologic activity is relevant to global processes on earth throughout its history, the reconstruction of the history of life, and the materials science of life. Driven by classical ideas on crystal morphology, an excessive number of studies tried to understand biomineral growth. These efforts failed to produce anything like a biological hard tissue.

Research on real mineralized tissues proved that biological crystallization is very distinct from classical inorganic crystallization. Minerals in biological hard tissues crystallize via an amorphous precursor phase assembled from amorphous nanoparticles. A subsequent ordered and oriented growth process produces mesocrystals which compose the final biological hard tissue. Thus, the formation processes of biological and inorganic minerals are fundamentally distinct from each other, even though they share common physicochemical features.

The aim of the proposed session is to discuss and compare nucleation, crystal growth and mineralization of both fields: the biological and the non-biological regimes. Assessing similarities and highlighting the distinctness of mineralization processes aims to direct future biomimetic efforts on a more promising route based on a profound understanding of the particular processes that prevail when inorganic and biological materials are formed. We encourage the attendance of experimentalists as well as modelers.

8c. Structural incorporation of heavy metals/radionuclides into mineral phases in aqueous environment

(co-hosted by Themes 8 and 14)

Co-convenors:
Thorsten Stumpf (Karlsruhe Institute of Technology) thorsten.stumpfkit.edu
Thomas Neumann (Karlsruhe Institute of Technology) neumannkit.edu

The disposal of heavy metal and high-level nuclear waste in deep geological formations poses major scientific and social challenges to be met in the next decades. In recent years, various molecular-level retention mechanisms have been identified: outer-sphere adsorption, inner-sphere adsorption, ion exchange, and structural incorporation (solid solution formation). The structural incorporation of trace elements into host minerals via coprecipitation or recrystallization in aqueous systems is usually not yet considered in the safety analysis for repository systems, although these phenomena are quite common and extensively studied in natural systems. The main reason of this discrepancy is the lack of thermodynamic and kinetic data needed for the quantitative description of such processes.

This session will focus on structural incorporation of heavy metals/radionuclides into relevant host minerals in the geosphere. We will bring together several expert groups in order to combine novel synthesis procedures with state-of-the-art spectroscopic methods and advanced thermodynamic approaches.

Keynote speakers:
Eric Breynaert (KULeuven, Belgium), eric.breynaertbiw.kuleuven.be
Jordi Bruno (Amphos & UPC Barcelonatech), jordi.brunoamphos21.com

8d. Geochemistry of nanoparticles: linking fundamental properties of nanoparticles to their fate and behavior in the environment

Co-convenors:
Caroline Jonsson (University of Gothenburg) - caroline.jonssonchem.gu.se
Benjamin Gilbert (Lawrence Berkeley National Laboratory) - bgilbertlbl.gov
Jörgen Rosenqvist (University of Leeds) - j.rosenqvistleeds.ac.uk

This session will highlight recent experimental and theoretical research in nanoparticle geochemistry. We welcome contributions from all areas of nanogeoscience, with emphasis on work that links the physical and chemical properties of natural and anthropogenic nanoparticles with their environmental reactivity and fate. Topics within this theme include, but are not limited to: (i) surface structure and chemistry, including surface complexation on metal (hydr)oxide nanoparticles; (ii) the influence of solution chemistry upon nanoparticle fate, including aggregation or transformation; (iii) the formation, structure and reactivity of sulfide nanoparticles; (iv) inorganic or biological electron transfer reactions involving nanoparticles. The session will incorporate presentations describing well-characterized laboratory materials and complex environmental particles.

Keynote speaker:
Jamie Lead (University of Birmingham), j.r.leadbham.ac.uk
Invited speakers:
Moira Ridley (Texas Tech University), moira.ridleyttu.edu
Amy Gartman (University of Delaware), agartmanudel.edu
Knud Dideriksen (University of Copenhagen), knudnano.ku.dk

8e.Towards the fundamentals of nanoparticle interactions with the living world: a life cycle perspective.

(co-hosted by Themes 8 and 14)

Co-convenors:
Armand Masion (CNRS and Aix Marseille University) masioncerege.fr
Frank von der Kammer (Vienna University) - frank.von.der.kammerunivie.ac.at
Thilo Hofman (University of Vienna) - thilo.hofmannunivie.ac.at

Nanomaterials are said to have different (often beneficial) properties compared to bulk materials. It has however become evident that particle size is not the only parameter responsible for what we call a nano-effect. Core material, shape, surface coatings, and also interactions between the coating material and the core of the particle change the behavior and possible beneficial or adverse effects. Additionally the surrounding hydrochemical conditions will influence the behavior of the particles in the application as well as their transformation over time.

Currently well over 1000 nanotechnology-based consumer products are already on the market. These products, and the nanomaterial they are based on, may be released into the environment at various stages of their life: production, use and disposal/recycling. This session aims at examining how nanomaterials of all kinds (organic, inorganic, engineered, natural) impact the surrounding biota during the entire life cycle of the product, i.e. from the pristine nanoparticle to the aging/aged nanoresidues. Contributions addressing speciation issues, interaction mechanisms with living organisms are particularly welcome.

Keynote speaker:
Jean-Yves Bottero (CEREGE CNRS-AMU, France), botterocerege.fr
Invited speakers:
Fadri Gottschalk (EMPA – ETH Zürich), fadri.gottschalkempa.ch
Eugenia Valsami-Jones (University of Birmingham, U.K.), e.valsamijonesbham.ac.uk
Ralf Kaegi (EAWAG, Dübendorf, Switzerland), ralf.kaegieawag.ch
Mohammed Baalousha (University of Birmingham, U.K.), m.a.baaloushabham.ac.uk
Keana Scott (NIST, Gaithersburg, MD, U.S.A.), keana.scottnist.gov

8f. Inorganic redox processes at mineral surfaces and nanoparticles

(co-hosted by Themes 8 and 18)

Co-convenors:
Udo Becker (University of Michigan) ubeckerumich.edu
Devon Renock (Dartmouth College) Devon.J.Renockdartmouth.edu
Kevin Rosso (Pacific Northwest National Laboratory) - Kevin.Rossopnnl.gov

Inorganic redox processes at mineral surfaces and nanoparticles can be key in controlling the mobility and toxicity of many chemical species in the environment. Nevertheless, at a fundamental level, the thermodynamics and kinetics of these processes are often unknown. A creative and combined approach of experimental methods such as spectroscopic, electrochemical, calorimetric, and temperature-dependent measurements in lab and field, as well as computational modeling studies is increasingly crucial to unravel complex redox processes and further our understanding of elementary steps at the molecular level. This session invites the latest research from different disciplines focused on the role of mineral surfaces as reductants, oxidants, or in catalyzing redox reactions, and on grasping the interplay between mineral surfaces, redox couples in solution, other potential determining ions and the electrical double layer at the mineral-water and nanoparticle-water interface.

Keynote speaker:
Alexandra Navrotsky (University of California-Davis), anavrotskyucdavis.ed

8g. Structure and dynamics of ions and water at mineral-water interfaces: insights from experimental and computational studies

(co-hosted by Themes 8 and 18)

Co-convenors:
Sang Soo Lee (Argonne National Laboratory) - ssleeanl.gov
Man Xu (Wright State University) - man.xuwright.edu
Louise J. Criscenti (Sandia National Laboratories) - ljcriscsandia.gov

Geochemical processes at mineral-water interfaces play a critical role in determining contaminant transport and nutrient availability in natural water environments. This session will highlight recent experimental and computation research on molecular-scale reactions at geochemical interfaces covering from well-characterized single-crystal surfaces to complex environmental particles. Topics of interest include, but are not limited to, mineral surface chemistry, ion adsorption/desorption mechanisms and rates, as well as interfacial water structure and dynamics. Presentations of results from laboratory-scale experiments, theoretical and computational studies, and applications of advanced techniques are encouraged.

Keynote speakers:
Tjisse Hiemstra (Wageningen University, Netherlands), tjisse.hiemstrawur.nl
Lynn Katz (The University of Texas at Austin), lynnkatzmail.utexas.edu
Invited speakers:
Heather Allen (Ohio State University), allenchemistry.ohio-state.edu
Moritz Schmidt (Argonne National Laboratory), mschmidtanl.gov
Evert Elzinga (Rutgers University), elzingaandromeda.rutgers.edu

8h. Surface complexation modeling: contemporary challenges and opportunities

(co-hosted by Themes 8 and 18)

Co-convenors:
James A. Davis (Lawrence Berkeley National Laboratory) - jadavislbl.gov
Michael L. Machesky (University of Illinois) - macheskyillinois.edu
Willem H. van Riemsdijk (Wageningen University) - willem.vanriemsdijkwur.nl
Janice P. L. Kenney (Umeå University, Sweden) - janice.kenneychem.umu.se
Daniel S. Alessi (École Polytechnique Fédérale de Lausanne) - daniel.alessiepfl.ch

Surface complexation models (SCMs) have been successfully utilized for more than 30 years to help interpret macroscopic ion adsorption data, especially those obtained in the laboratory from relatively simple adsorbent-adsorbate systems. A pressing current challenge is the application and extension of SCMs that can faithfully rationalize, describe and predict ion adsorption phenomena in light of the increasing variety of detailed spectroscopic, molecular modeling, multicomponent, and field-scale data becoming available. This session welcomes presentations concerned with addressing this challenge including the application of SCMs to biological surfaces, hydrothermal systems, and to fate and transport in the field.

Keynote speakers:
Jeremy Fein (University of Notre Dame, Indiana, USA), feinnd.edu
David Dzombak (Carnegie Mellon University, Pennsylvania), dzombakcmu.edu
Invited speakers:
Yang Gan (Harbin Institute of Technology, China), yganhit.edu.cn
Douglas Kent (USGS – Menlo Park, CA), dbkentusgs.gov
Carla Koretsky (Western Michigan), carla.koretskywmich.edu
Bhoopesh Mishra (Illinois Institute of Technology), bmishraanl.gov
Jean-François Boily (Umeå Universitet, Sweden), jean-francois.boilychem.umu.se
Christopher Daughney (GNS Science, New Zealand), c.daughneygns.cri.nz

8i. Interactions at the interface between organic components and minerals

(co-hosted by Themes 8 and 20)

Co-convenors:
Patricia Maurice (Notre Dame University) - patricia.a.maurice.3nd.edu
Keshia Koehn (Notre Dame University) - kkoehnnd.edu
Per Persson (Umeå Unversity) - per.perssonchem.umu.se
Dharni Vasudevan (Bowdoin College) - dvasudevbowdoin.edu

Mineral surfaces serve as the interface between the biotic and abiotic worlds, hosting a complex array of organic and microbial processes. This session focuses on interactions between organic molecules and mineral surfaces from the atomic to the field scale. We encourage presentations dealing with a broad range of organic components, from simple organic acids to polyfunctional organic compounds, to hydrophobic organic contaminants to high molecular weight natural organic molecules, and focusing on processes involving organic constituents, such as sorption, mineral growth and dissolution, redox and catalysis, as well as mineral-microbe interactions within biofilms.

8j. Pore scale geochemical processes

(co-hosted by Themes 8 & 19)

Co-convenors:
Simon Emmanuel (The Hebrew University of Jerusalem) simonemcc.huji.ac.il
Carl Steefel (Lawrence Berkeley Laboratory) CISteefellbl.gov

The pore scale is readily recognizable to geochemists, and yet it rarely receives much attention as a distinct scale or environment that is associated with its own set of questions and challenges. Is the pore scale merely an environment in which smaller scale (molecular) processes aggregate, or are there emergent phenomena unique to this scale? Is it simply a finer grained version of the “continuum” scale that is addressed in larger scale models and interpretations? This scale is important because it accounts for the pore architecture within which such diverse processes as multi-mineral reaction networks, microbial community interaction, and transport play out, giving rise to new behavior that might not be understood or predicted by considering smaller or larger scales alone.

In this session, we invite contributions that discuss experimental, characterization, and modeling approaches for understanding pore scale geochemical processes. Characterization approaches may include X-ray synchrotron techniques, Small Angle Neutron Scattering, optical microscopy-based micromodels, confocal microscopy, and FIB-SEM mapping of pores. Experimental and modeling studies may range from the single pore to pore network scale, and those that combine the two with advanced characterization techniques are particularly encouraged.

8k. Trace element interactions with soils and sediments: implications for transport

Co-convenors:
Brandy Stewart (Montana State University) - brandy.stewarterc.montana.edu
Matthew Polizzotto (North Carolina State University) - matt_polizzottoncsu.edu

Soils and sediments play a key role in influencing contaminant transport through a range of physical and biogeochemical processes. In this session, we welcome contributions that describe interactions between trace elements (e.g. As, Cr, U, Se) and solid subsurface media, including mineral precipitation/dissolution, adsorption, redox transformation, and biogeochemical alteration. Research that describes changes in soil or sediment reactivity with implication for element transport is of particular interest, and work from a variety of spatial and temporal scales, ranging from molecular to field studies, is encouraged. In the end, we hope to better understand the factors governing transport of trace elements in the subsurface and to identify salient future questions according to the most recent research.

Co-hosted sessions:

Please note that for abstract submission purposes, the following sessions and their respective descriptions appear in their primary Theme assignments (numbers in red or before the title).

16g- Chemical and microbial electron transfer processes at mineral surfaces

Co-convenors: Andreas Kappler and Kevin Rosso/PNNL
(co-hosted by Themes 16 and 8)

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