Sebastien Kerisit

Nutrient and contaminant incorporation in amorphous intermediates during carbonate nucleation and growth in biogeochemical systems

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Sebastien Kerisit

Project type

Large-Scale EMSL Research

Mineral nucleation and growth are key processes affecting the mobility of critical plant nutrients and contaminants in soils. Mineral precipitation often occurs via amorphous intermediates whose…

Reductive Transformation of Iron Oxides: Coupled Solution and Solid-State Pathways

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Kevin Rosso

Project type

Large-Scale EMSL Research

Reductive transformation of Fe(III)-oxides such as &#61537; Fe2O3 (hematite) by aqueous dissolution / re precipitation is a central part of the natural biogeochemical iron cycle in the…

Interfacial Investigations of Nuclear Waste Forms

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Joseph Ryan

Project type

Exploratory Research

EMSL resources are requested to enable an international team of collaborators to solve fundamental problems in interfacial glass corrosion chemistry. With the recent dismissal of Yucca Mountain as…

Mineral Reactivity and Transformations in Adsorbed Water Films

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

John Loring

Project type

Large-Scale EMSL Research

Transformations of minerals covered in thin films of adsorbed H2O are ubiquitous in nature and occur under unique chemical and physical constraints. But in contrast to bulk aqueous systems,…

Influence of Adsorbed Organic Acids on Soil Mineral Wettability

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

John Loring

Project type

Large-Scale EMSL Research

Soil wettability is dictated by the extent to which hydrophilic mineral surfaces are covered by hydrophobic soil organic carbon (SOC) from bacterial decomposition, decaying plant matter, or root…

Advances in Understanding Electron Transfer Kinetics at Environmental Interfaces

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Kevin Rosso

Project type

Large-Scale EMSL Research

This EMSL user proposal requests a continuation of EMSL access for a BER funded Environmental Molecular Sciences Institute (EMSI) project led by Dr. Rosso at PNNL. This project constitutes the PNNL…

Ab Initio Calculations of Charge Carrier Properties and Excited-State Processes in Scintillator Materials: Advanced Materials and Scintillation Mechanisms

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Renee Van Ginhoven

Project type

Exploratory Research

The development of new and improved materials for radiation detection is driven by unmet detector requirements for nuclear non-proliferation, homeland security, imaging for medical diagnosis and…

Using Corroded Ancient Glasses as a Means to an Improved Understanding of the Long-term Chemical Reactivity of Glasses

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Joseph Ryan

EMSL resources are requested to enable an international team of collaborators to solve fundamental problems in interfacial glass corrosion chemistry. With the recent dismissal of Yucca Mountain as a…

Contaminant immobilization through heterogeneous carbonate growth at mineral/water and mineral/microbe interfaces

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Sebastien Kerisit

Project type

Large-Scale EMSL Research

The presence of mineral surfaces and microorganisms significantly impacts the nature and composition of mineral phases formed in biogeochemical systems. Despite the importance of these heterogeneous…

Quantitative prediction of kink site formation rate on calcite and barite using metadynamics.

Lead Institution

Georgia Institute of Technology

Principal Investigator

Andrew Stack

Project type

Exploratory Research

Quantitative kinetic models in geochemistry are often hindered by a lack of knowledge of likely reaction pathways. Furthermore, experimental data of mineral surface reactions is often ambiguous,…

Experimental Capabilities and Fundamental Science for Geologic Carbon Sequestration: The PNNL In Situ Supercritical Suite (IS3)

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

John Loring

Project type

Large-Scale EMSL Research

This Science Theme proposal requests EMSL access for investigators in the In Situ Supercritical Suite (IS3) component of PNNL's Carbon Sequestration Initiative (CSI). The CSI is a multi-million…

Hydro-Biogeochemical Process Dynamics in the Groundwater-Surface Water Interaction Zone

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

John Zachara

This is a renewal proposal for a previous collaborative effort between the PNNL Scientific Focus Area (SFA) and EMSL.PNNL Scientific Focus Area. The PNNL SFA will develop a predictive understanding…

The role of Fe(oxyhydr)oxides in regulating the biogeochemical cycling of the essential micronutrients zinc and copper

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Eugene Ilton

Project type

Large-Scale EMSL Research

Elements essential for plant growth and nutritious crops (e.g., Fe, Cu, and Zn) are often strongly associated with Fe (oxyhydr)oxides, particularly in more weathered terrains. For example, Zn…

Microscopic Mass Transfer of U and Tc in Subsurface Sediments

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Chongxuan Liu

Project type

Exploratory Research

This project will investigate microscopic mass transfer process and its influence on and coupling with geochemical and biogeochemical reactions in subsurface sediments. The research will focus on…

Multiscale processes of heteroepitaxial nucleation and growth at mineral-water interfaces

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Sebastien Kerisit

Project type

Large-Scale EMSL Research

The goal of the proposed research is to elucidate the mechanisms and quantify the rates of heteroepitaxial nucleation and growth at mineral-water interfaces. Despite several examples of heteroepitaxy…

Building a Predictive Understanding of Particle-Based Mineral Growth

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

James De Yoreo

Project type

Large-Scale EMSL Research

Traditional models of mineral formation through monomer-by-monomer addition have been challenged by recent evidence for crystallization through the addition of "particles," ranging from…

Role of Microenvironments and Transition Zones in Subsurface Reactive Contaminant Transport

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

James McKinley

Project type

Exploratory Research

The PNNL Scientific Focus Area (SFA) will resolve critical Hanford and basic subsurface science issues through integrated, multi-disciplinary, science-theme focused research on the role of…

Improving Geochemical Source-term Models though an Increased Understanding of the Structure, Reactivity, and Dynamics of Nuclear Waste Form Interfaces

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Joseph Ryan

Project type

Large-Scale EMSL Research

EMSL resources are requested to enable an international team of collaborators to solve fundamental problems in interfacial glass corrosion chemistry. With the recent dismissal of Yucca Mountain as…

Nuclear Processing
Science Initiative

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Sue Clark

The Nuclear Process Science Initiative (NPSI) is an internal, Laboratory Directed Research and Development (LDRD) program investment in support of the nuclear science and technology research…

(gc3564)Nanostructure Formation, Aggregation, and Reactivity

Lead Institution

Argonne National Laboratory

Principal Investigator

Larry Curtiss

Project type

Capability Research

This project is the outgrowth of several projects currently funded by DOE-BES at PNNL and ANL or new proposals co-authored by the participants and submitted to DOE?s Computational Nanoscience…

Directed Mesoscale Synthesis of Tunnel Structured Materials for Energy Applications

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Eugene Ilton

Many materials for energy applications function by reversibly absorbing and releasing charge carriers. Conventional synthesis of these materials typically results in complex aggregates of nano-scale…

Heteroepitaxial nucleation and growth of complex coatings at mineral/water interfaces

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Sebastien Kerisit

All realistic mineral surfaces in natural waters can be expected to be coated, and their reactive properties influenced by the presence of coatings. Heteroepitaxial growth is the templated growth of…

The Role of Interfacial Processes on Mineral Transformations in Wet Supercritical CO2

Lead Institution

Washington State University

Principal Investigator

Andrew Felmy

Project type

Large-Scale EMSL Research

We propose a comprehensive experimental and theoretical investigation of the role of interfacial water and CO2 on the energies, mechanisms, and rates of reactivity of a series of orthosilicate and…

Role of Microenvironments and Transition Zones in Subsurface Reactive Contaminant Transport

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

James McKinley

This is a renewal proposal for a previous collaborative effort between the PNNL Scientific Focus Area (SFA) and EMSL. The research proposed will resolve critical Hanford and basic subsurface science…

Understanding the effect of etching medium in tuning the surface polarity of silica nanoparticles for tuning the loading and release of anticancer drugs

Lead Institution

Environmental Molecular Sciences Laboratory

Principal Investigator

Mark Engelhard

Silica nanoparticles have traditionally been used in drug delivery owing to their easy synthesis, nearly inert behaviour and ability to tune its surfaces for attaching targeting moieties. Recently…

The Influence of Reaction Pathways on the Reduction of U(VI) to U(IV): The Role of the Intermediate U(V) Species

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Eugene Ilton

Project type

Large-Scale EMSL Research

This proposal is focused on the interfacial oxidation/reduction mechanisms of polyvalent metal ions important in subsurface systems. The current research is targeted at unraveling the reaction…

The Role of Interfacial Water on Mineral Transformations in Wet Supercritical CO2

Lead Institution

Washington State University

Principal Investigator

Andrew Felmy

Project type

Large-Scale EMSL Research

We propose a comprehensive experimental and theoretical investigation of the molecular mechanisms governing the role of interfacial water in the reactivity of mineral phases in supercritical carbon…

Can Mineral Growth by Oriented Attachment Lead to Incorporation of Uranium into the Structure of Fe(oxyhydr)oxides?

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Eugene Ilton

Project type

Large-Scale EMSL Research

Previous laboratory work has shown that uranium can be incorporated into the structure of hematite and goethite during co-precipitation and redox transformation of ferrihydrite, respectively. However…

Mechanistic Understanding of Glass-Water Reaction

Lead Institution

Oak Ridge National Laboratory

Principal Investigator

Eric Pierce

Project type

Large-Scale EMSL Research

The construction of valid rate models, such as the Transition State Theory Kinetic Rate Equation, to describe the dissolution of rock-forming minerals, the evolution of soils, and the corrosion…

Probing the Mesoscale Structure at Complex Electrode-Electrolyte Interfaces

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Vijayakumar Murugesan

Project type

Large-Scale EMSL Research

Molecular interactions at electrode-electrolyte interface are pivotal to the modern energy storage/conversion and microelectronic devices. However, our predictive understanding about the impact of…

Growth of and contaminant incorporation in complex carbonate coatings at mineral/water interfaces

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Sebastien Kerisit

Project type

Large-Scale EMSL Research

All realistic mineral surfaces in natural waters can be expected to be coated, and their reactive properties influenced by the presence of coatings. It is a common but challenging interfacial process…

Ab Initio Calculations of Charge Carrier Properties and Excited-State Processes in Scintillator Materials

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Renee Van Ginhoven

Project type

Exploratory Research

The development of new and improved materials for radiation detection is driven by unmet detector requirements for nuclear non-proliferation, homeland security, imaging for medical diagnosis and…

Towards a Predictive Thermodynamic Model for Oxidation States of Uranium Incorporated in Fe (hydr)oxides

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Eugene Ilton

Project type

Large-Scale EMSL Research

Bacterially facilitated and abiotic heterogeneous reduction of UVI to UIV has been intensively studied due to the vastly different solubility of hexavalent and tetravalent uranium, with ramifications…

Improving Radiological Fate and Transport Models though an Increased Understanding of Interfacial Reactivity, Geochemistry, Transport, and Biodegradation

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Joseph Ryan

This research is part of an international collaborative effort to address the wide diversity of environmental roles that radionuclides can play during their lifetime within corroding nuclear wastes…

Multi-Resolution Structure and Reactivity of Kinetically
Roughened Oxide Surfaces: Nanometric Scaling Behavior
and Molecular-Scale Controls (Rosso BES,PNNL Scope #43862. Rosso BES)

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Kevin Rosso

Project type

Exploratory Research

Surfaces of Fe oxides, Mn oxides and Si oxides (quartz) minerals in natural settings exhibit a significant degree of morphological heterogeneity on scales from 1-1000 nm. Surface roughness and its…

Directed Mesoscale Synthesis of Tunnel Structured Materials for Energy Applications

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Eugene Ilton

Many materials for energy applications function by reversibly absorbing and releasing charge carriers. Conventional synthesis of these materials typically results in complex aggregates of nano-scale…

Investigation of Ion Exchange and Its Impact on Radionuclide Release and Surface Reactivity in Glass Waste Forms

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Charmayne Lonergan

Due to the long lifetimes of radionuclide species found in nuclear waste, the vitrified waste forms need to retain all hazardous species for thousands of years. With the current inability to…

Mechanisms and dynamics of abiotic and biotic interations at Environmental Interfaces (Rosso EMSI-Stanford, PNNL Scope # 47286).

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Kevin Rosso

Project type

Exploratory Research

I. STANFORD EMSI SCIENCE OVERVIEW The main scientific focus of the Stanford EMSI is on chemical and microbiological interactions at solid-aqueous solution interfaces of relevance to Earth?s near…

Role of Microenvironments and Transition Zones in Field scale microbial ecology and biogeochemistry

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

James McKinley

Project type

Exploratory Research

This is a renewal proposal for a previous collaborative effort between the PNNL Scientific Focus Area (SFA) and EMSL. The research proposed will resolve critical Hanford and basic subsurface science…

Role of Microenvironments and Transition Zones in Subsurface Reactive Contaminant Transport

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

James McKinley

This is a renewal proposal for a previous collaborative effort between the PNNL Scientific Focus Area (SFA) and EMSL. The research proposed will resolve critical Hanford and basic subsurface science…

Reactivity of Soil Organic Carbon with Minerals under Low Water Conditions

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

John Loring

Project type

Exploratory Research

The manner in which soil organic carbon (SOC) binds to and reacts with mineral surfaces affects SOC (bio)degradation, SOC mobility, soil wettability, mineral dissolution, and the bioavailability of…

Thrust Area #2: Molecular modeling of electron transfer in Fe(III) oxides

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Kevin Rosso

Project type

Grand Challenge

Molecular modeling and simulation studies in combination with electron transfer theory calculations will be carried out to characterize the cytochrome mediated electron transfer process across the…

Role of Microenvironments and Transition Zones in Field Scale Microbial Ecology and Biogeochemistry

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

James McKinley

Project type

Limited Scope

This is a renewal proposal for a previous collaborative effort between the PNNL Scientific Focus Area (SFA) and EMSL. The research proposed will resolve critical Hanford and basic subsurface science…

Probing the Mesoscale Structure of Complex Electrode-Electrolyte Interfaces

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Vijayakumar Murugesan

Project type

Large-Scale EMSL Research

Molecular interactions at electrode-electrolyte interface are pivotal to the modern energy storage/conversion and microelectronic devices. However, our predictive level understanding about the…

Characterization of Interfacial Reactivity, Geochemistry, Transport, and Biodegradation for Nuclear Waste Forms

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Joseph Ryan

This research is part of an international collaborative effort to address the wide diversity of environmental roles that radionuclides can play during their lifetime within corroding nuclear wastes…

Oxide Surface Structure and Acidity

Lead Institution

Brigham Young University

Principal Investigator

Barry Bickmore

Project type

Large-Scale EMSL Research

If we are to understand interfacial geochemical reactions on a molecular scale and apply the insights we gain to field-scale modeling, we must find ways to integrate the results of molecular-scale…

Characterization of Energy Storage Systems Using In Situ and Ex Situ Nuclear Magnetic Resonance Spectroscopy

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Jian-zhi Hu

Project type

Large-Scale EMSL Research

Fundamental research in stationary battery has been limited and an in-situ NMR method to probe transient electrochemical reactions has yet to be developed. We propose to develop unique in situ NMR…

Molecular-scale controls on heteroepitaxy at mineral-water interfaces

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Sebastien Kerisit

Project type

Large-Scale EMSL Research

The objective of the proposed research is to elucidate and quantify the molecular-scale mechanisms of heteroepitaxial nucleation and growth at mineral-water interfaces. Despite several examples of…

Contaminant immobilization through heterogeneous carbonate growth at mineral/water and mineral/microbe interfaces

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Sebastien Kerisit

Project type

Large-Scale EMSL Research

The presence of mineral surfaces and of microorganisms significantly impacts the nature and composition of mineral phases formed in biogeochemical systems. Despite the importance of these…

Molecular Computational Studies In Geochemistry and Environmental Chemistry

Lead Institution

Corning, Inc.

Principal Investigator

James Rustad

Project type

Capability Research

This project is focused on prediction of reaction rates, mechanisms, and associated isotopic fractionation factors of key processes in low-temperature geochemistry. Such processes can play a key role…

Projects