Basic Research Needs for Advanced Nuclear Energy SystemsBasic Research Needs for Advanced Nuclear Energy Systems

Panels:Materials under extreme conditionsChemistry under extreme conditionsSeparations scienceAdvanced actinide fuelsAdvanced waste formsPredictive modeling and simulationCrosscutting and grand-challenge science themes

Plenary Speakers:

David Hill, Tom Mulford, Sue Ion, Vic ReisSteve Zinkle, Carol Burns, Thom Dunning

Workshop ChargeTo identify basic research needs and opportunities in advanced nuclear energy systems and related areas, with a focus on new, emerging and scientifically challenging areas that have the potential to have significant impact in science and technologies. Highlighted areas will include improved and new materials and relevant chemical processes to overcome short-term showstoppers and long-term grand challenges for the effective utilization of nuclear energy.

235 attendeesexpected

Workshop Co-chairs

Tomas Diaz de la Rubia

JimRoberto

July 31–August 2, 2006July 31–August 2, 2006

US Lab38%

US Private3% Foreign

14%

Fed23%

US Univ22%

Workshop Process

"Technology Perspectives" document distributed to all panelists one month in advance of the workshop

Plenary session on DOE technology perspective, industrial perspective, international perspective, and science frontiers

Breakout panels with technology resources Technology challenges Current status of research Basic research challenges, opportunities, and needs Priority research directions Science/technology relationships

Plenary presentations by breakout panels at workshop midpoint and closing

Full workshop report in the next 8 weeks

Advanced Nuclear Energy Systems technology challenges

Predictive modeling of the design and performance of advanced nuclear energy systems, including fuel cycle modeling, reactor systems, chemical separation and conversion technologies for fuel fabrication and reprocessing, and waste form lifetime prediction

Radically improve the fundamental basis for developing and predicting the behavior of advanced fuel and waste forms, thus leading to outstanding fuel performance and the design of safer and more efficient nuclear energy systems Fuel fabrication and performance prediction have been treated as an empirical

endeavor. Development of theory guided methodology is needed for a cost effective and less time consuming path to development of fuels with tailored properties.

Advanced structural materials are required that can withstand higher temperatures, higher radiation fields, and harsher chemical environments.

Flexible and optimized separation and reprocessing schemes that will accommodate varying radiation fields generated from waste streams and input feeds are required

Advanced Nuclear Energy Systems technology challenges (cont.)

Predictive modeling of mechanical, thermal, and chemical properties of nuclear fuels, structural materials, and waste-form materials in high-radiation, high-temperature, and harsh chemical environment.

Avoiding separated plutonium and achieving improved yield and separation factors in PUREX and UREX+ processes (reducing stages, reducing footprints)

New and novel waste-form materials tailored a wide range of waste stream compositions from advanced fuel cycle technologies (e.g., reduced actinides and increased fission product concentrations).

Long-term prediction of waste form performance (e.g., corrosion rates and radiation effects) in coupled, complex, natural systems.

Proliferation resistance through physical protection and material accountability with improved precision in materials accountability for industrial-scale separations plants, including sampling methods and detectors

Current Status of Materials and Chemical Research for Advanced Nuclear Energy Systems

Most models are semi-empirical with little predictive capability

Limited understanding of microstructural evolution, kinetics, thermodynamics, and chemistry under extreme conditions

Theory and simulation inadequate to address complex, multi-component systems

Limited data on transuranic incorporation and properties

Limited capability to connect chemical and physical properties to nanoscale

Failure and corrosion mechanisms in chemical and radiation environments poorly understood

Limited understanding of radiolysis and radiation chemistry in separations

Current electronic structure methods fail for actinide materials

No robust way to link single-scale methods into a multi-scale simulation, or to perform long-time dynamics calculations

Basic Research Challenges, Opportunities, and Needs

Microstructural evolution and phase stability

Mass transport, chemistry, and structural evolution at interfaces

Chemical behavior in actinide and fission-product solutes

Solution phenomena

Nuclear, chemical, and thermomechanical phenomena in fuels and waste forms

First-principles theory for f-electron complexes and materials

Predictive capability across length and time scales

Material failure mechanisms

Understand and control chemical and physical phenomena in multi-component systems from femtoseconds to millennia, at temperatures to 1000°C, and radiation doses to hundreds of dpa

The greatest science opportunity lies in establishing a science base that enables us to move away from lengthy and costly empirical approaches to fuel development and qualification.

The greatest science need is a revolutionary advance in our ability to conduct science-driven experiments to promote an integrated understanding of nuclear materials and their behavior.

Advanced actinide fuels: Basic-science challenges, opportunities, and needs

The greatest science challenge is to understand and predict the broad range of nuclear, chemical, and thermo-mechanical phenomena that synergistically interact to dictate fuel behavior.

Potential scientific impact Potential impact on ANES

Summary of research directionScientific challenges

• Overcome limitations in current experimental/theoretical approaches to determining/describing actinide material properties

• Fundamental understanding of thermal properties of complex microstructure/composition materials

• New approach to modeling phase stability/compatibility in complex, multicomponent actinide systems

• Develop new quantum chemical/molecular dynamic approaches that can accommodate the additional complexity of 5f elements

• Utilize/develop non-conventional experimental techniques to measure and model thermal properties of complex behavior actinide materials

• Develop innovative defect models for multi-component actinide fuel/fission product systems

• Understanding/modeling thermal properties of complex materials

• Unique phase equilibria of 5f systems • Innovative theoretical approaches for 5f systems• Novel experimental thermochemical techniques

• Scientific basis for nuclear fuel design• Optimizing fuel development and testing • Reducing uncertainty in operational/safety

margins

Mystery of 5f-electron elements New paradigm for 5f-electron research

Breaking the code of fuel properties Beyond cook and look

Advanced actinide fuels: Develop a fundamental understanding of actinide-bearing materials properties

Technology Maturation & DeploymentApplied Research

New methods for electronic structure calculations in actinides

Integration of computational models: atomistic to continuum

Develop fundamental understanding of actinide-bearing material properties

Understand fundamental reaction mechanisms that control transport, and consolidation of atomic species in complex multi-component systems

Innovative experimental methods for dynamic, in situ measurements of fundamental properties

Understand and predict microstructural and chemical evolution in actinide fuel during irradiation

Revolutionary synthesis approaches and architectures for advanced fuel forms

Discovery Research Use-inspired Basic Research

Bench-scale and laboratory-scale sample fabrication and characterization

Out-of-pile testing for phenomenological understanding

Relevant irradiations, and post-irradiation examination of samples

Transient irradiations to study failure mechanisms and thresholds

Establishment of experimental database and predictive correlations

Develop fuel performance code

Office of Science: BESOffice of Science: BES Applied Energy Office: NEApplied Energy Office: NE

Demonstration of the scaling to production-scale by process prototyping

Process control, efficiency and cost

Maintenance Quality assurance Development and

validation of fuel licensing code for design and safety basis

Fabrication and characterization of lead test assemblies

Irradiation of lead test assemblies (LTAs) in prototypic environment

Relationships between the Science and the Technology Offices in DOE

Advanced actinide fuels

Priority Research Directions 1 (draft)

Microstructural evolution under extreme conditions of radiation, temperature, and aggressive environments

Properties of actinide-bearing materials, including solution- and solid-state chemistry and condensed matter physics of f-electron systems

Materials and interfaces that radically extend performance limits for structural applications, fuels, and waste forms

Effects of radiation and radiolysis in chemical processes and separations

Priority Research Directions 2 (draft)

Mastering actinide and fission-product chemistry, organization at multiple length scales, and non-aqueous and other novel approaches for next-generation separations

Chemistry of liquid-solid interfaces under extreme conditions

Behavior of trace species in radiation environments

Thermodynamic and kinetics of multi-component systems

Predictive multi-scale models for materials and chemical phenomena in multicomponent systems under extreme conditions

Overarching Themes

Strongly coupled, multi-scale experimental and computational studies

Nanoscale structure/dynamic and ultrafast experiments under realistic conditions

New approaches for enabling access to forefront tools for research on radioactive materials

An urgent need for assessment of workforce issues in nuclear-related research

Recognition of safety and nonproliferation opportunities

Technology Maturation & DeploymentApplied Research

Accurate relativistic electronic structure approaches for correlated f-electron systems

Integration of multi-physics, multi-scale computational models: atomistic to continuum

Reactivity, dynamics, molecular speciation and kinetic mechanisms at interfaces

Utilize microstructure control to impart radiation resistance to structural materials for ANES

Innovative experimental methods for dynamic, in situ measurements of fundamental properties

Predict microstructural and chemical evolution in actinide fuel, cladding and structural materials during irradiation

Identify self-protective interfacial reaction mechanisms capable of providing universal stability in extreme environments

Improve understanding of coordination geometry, covalency, oxidation state, and cooperative effects of actinides to devise next generation separation methods.

Predict the behavior of waste forms over millennia

Discovery Research Use-inspired Basic Research

Rational design and development of reactor fuels

Verified and validated modules for reactor-level multi-scale simulations

Develop 3D fuel performance code

Laboratory-scale sample fabrication and characterization with relevant post-irradiation examination of samples

Demonstrating new separation systems at bench scale

At-scale demonstration of waste form performance in deep geologic laboratory

Office of Science: BESOffice of Science: BES Applied Energy Office: NEApplied Energy Office: NE

Demonstration of the scaling to production-scale by process prototyping

Development and validation of fuel licensing code for design and safety basis

Fabrication and characterization of lead test assemblies

Irradiation of lead test assemblies (LTAs) in prototypic environment

Coupling waste form performance to design and performance of a repository.

Relationships between the Science and the Technology Offices in DOE (draft)