Basic Energy Sciences (BES)

The mission of the Basic Energy Sciences (BES) program is to support fundamental research to understand, predict, and ultimately control matter and energy at the electronic, atomic, and molecular levels in order to provide the foundations for new energy technologies and to support other aspects of DOE missions in energy, environment, and national security. The portfolio supports work in the natural sciences by emphasizing fundamental research in materials sciences, chemistry, geosciences, and physical biosciences. BES-supported scientific facilities provide specialized instrumentation and expertise that enable scientists to carry out experiments not possible at individual laboratories.

Program Website: http://science.energy.gov/bes

BES mission priorities:

  • To design, model, fabricate, characterize, analyze, assemble, and use a variety of new materials and structures, including metals, alloys, ceramics, polymers, bioinspired and biomimetic materials and more-particularly at the nanoscale-for energy-related applications.
  • To understand, model, and control chemical reactivity and energy transfer processes in the gas phase, in solutions, at interfaces, and on surfaces for energy-related applications, employing lessons from inorganic and biological systems.
  • To develop new concepts and improve existing methods to assure a secure energy future, e.g., for solar energy conversion and for other energy sources.
  • To conceive, design, fabricate, and use new scientific instruments to characterize and ultimately control materials, especially instruments for x-ray, neutron, and electron beam scattering and for use with high magnetic and electric fields.

The BES research areas of interest include:

(a) Materials Chemistry

This activity supports fundamental research in the chemical synthesis and discovery of new materials. The major programmatic focus is on the discovery, design and synthesis of novel materials with an emphasis on the chemistry and chemical control of structure and collective properties. Major thrust areas include: nanoscale chemical synthesis and assembly; solid state chemistry for exploratory synthesis and tailored reactivities; novel polymeric materials and complex fluids; surface and interfacial chemistry including electrochemistry; and the development of new, science-driven laboratory-based analytical tools and techniques.

With the completion of the recent cycle of BES Basic Research Needs (and other) workshops and reports, the scientific community has articulated very clearly those areas of science and materials which are most relevant to energy. All of the reports variously identify the overarching goal of materials chemistry research as providing the knowledge needed to design and produce new materials with tailored properties from first principles. This program will make progress towards that goal by increasing activity in the following areas: development of new chemical means to direct and control the non-covalent assembly of materials, such as strategies to organize electron donors and acceptors; creation of ways to tailor the symmetry and dimensionality of crystalline lattices; and utilization of chemistry to control and design interfaces between dissimilar materials. Research will be conducted on materials that have potential for use in the next generation energy technologies, including research that underpins new approaches and chemistries related to carbon capture. Research to understand carbon capture phenomena will focus on kinetics and environments that include contaminants found in flue gases, with specific emphasis on the discovery and design of new materials tuned for optimum separation properties; understanding and controlling the atomic and molecular level interactions of the targeted species with the separation media; and tailored capture/release processes with alternative driving forces.

The program will seek to increase the proportion of research in classes that demonstrate promise in providing the properties required for energy solutions. Some examples of these classes include complex inorganic oxides, metamaterials, and liquid crystals with novel electronic, magnetic, photonic and thermal properties.

(b) Biomolecular Materials

This activity supports fundamental research in the discovery, design and synthesis of biomimetic and bioinspired functional materials and complex structures, and materials aspects of energy conversion processes based on principles and concepts of biology. The major program emphasis is the creation of robust, scalable, energy-relevant materials and systems with emergent behavior that work with the extraordinary effectiveness of molecules and processes of the biological world. Major thrust areas include: understanding, controlling, and building complex hierarchical structures by mimicking nature’s self- and directed-assembly approaches; design and synthesis of environmentally adaptive, self-healing multi-component materials and systems that demonstrate energy conversion and storage capabilities found in nature; biomimetic and/or bioinspired routes for the synthesis of energy relevant materials, e.g., semiconductor and magnetic materials under mild conditions; functional systems with collective properties not achievable by simply summing the individual components; and development of science-driven tools and techniques for the characterization of energy-relevant biomolecular and soft materials.

Enhanced integration of theory, computation, and experiment is sought to develop a more comprehensive understanding of bioinspired and biomimetic synthesis of inorganic materials, nanoscale structure, and non-equilibrium behavior of bioinspired/bioderivative materials and systems, leading to new design ideas and opportunities for discovery of transformational materials and processes for future energy technologies. In addition, research will be enhanced in areas for the discovery, design, and synthesis of materials for energy: dynamically adaptive and self-repairing materials; low-temperature synthesis; effective and unique strategies for interfacing biological and non-biological materials and systems in search of emergent behavior; artificial enzymes; material architectures for efficiently integrating light-harvesting, photo-redox, and catalytic functions; and functional structures that take inspiration from biological gates, pores, channels, and motors.

(c) Synthesis and Processing Science

This activity supports fundamental research to understand the physical phenomena that underpin materials synthesis including diffusion, nucleation, and phase transitions; and for developing new techniques such as in situ diagnostics. The emphasis is on the synthesis of complex thin films and nanoscale materials with atomic layer-by-layer control; preparation techniques for high-quality single crystal and bulk materials with novel physical properties; understanding the contributions of the liquid and other precursor states to the processing of bulk nanoscale materials; and low-energy processing techniques for large-scale nanostructured materials. The program includes research that couples experiments and theory for discovery and design of materials. The focus of this activity on materials discovery and design by physical means is complementary to the BES Materials Chemistry and Biomolecular Materials research activities, which emphasize chemical and biomimetic routes to new materials.

Over the past few years, the activity has evolved an increasing interest in controlling defects in deposition processes, novel synthesis methods for bulk and nanocrystalline growth, understanding nanoscale morphology through nucleation and growth kinetics and mechanisms, and complex chemical and structural materials growth. Over the next several years, these directions are expected to strengthen research in bulk materials growth, deposition, and sintering and added emphasis in the fundamental understanding of the mechanisms for interfacing soft-hard hybrid materials and the organization of these structures. Expansion is planned in research for discovery of novel synthesis methods, especially using extreme environments of field and flux, and research to push the limits of our basic understanding in synthesis and processing related to use-inspired technologies including solid-state lighting, solar energy conversion, hydrogen storage, and electrical energy storage. This activity will continue to support hypothesis-driven fundamental science in synthesis and processing with a particular interest in high-risk, high-impact, innovative, and imaginative projects. The activity continues to support and encourages natural collaboration between theorists and experimentalists to address the opportunities described in the scientific challenges described above.

(d) Experimental Condensed Matter Physics

This activity supports experimental condensed matter physics research with an emphasis on understanding the relationships between electronic structure and properties of complex materials. The focus is largely on systems whose behavior derives from strong electron correlation effects, anisotropy, or reduced dimensionality. Scientific themes include superconductivity, magnetism and spin physics, low dimensional electron systems, nanoscale systems, and quantum-size effects. The program also supports the development of new techniques and instruments for characterizing the electronic states and properties of materials under extreme conditions, such as ultra-low temperatures (milli-Kelvin) and ultra-high magnetic fields (100 Tesla).

This program will foster research to support the search for new materials systems with which to explore the central scientific themes of the program. The portfolio will continue support research on electronic structure, surfaces and interfaces, and development of experimental techniques. Efforts will continue to strengthen research in unconventional superconductivity, including the high-temperature cuprate superconductors, heavy fermion superconductors, and the recently discovered iron-arsenide superconductors. Continued growth in support for spin physics and nanomagnetism is expected. Most recently the program has begun to explore the potential of cold atom research to provide insights into open questions about correlated electron behavior in condensed matter systems.

(e) Theoretical Condensed Matter Physics

This activity supports theoretical condensed matter physics with emphasis on the theory, modeling, and simulation of electronic correlations. Major research areas include nanoscale science, quantum transport, superconductivity, magnetism, and optics. Development of theory targeted at materials discovery and aiding the design and interpretation of experimental research supported by BES is also emphasized. The program will continue to emphasize the development of our understanding of matter on the atomic scale, expanding to address properties of materials at nanometer length scales. A rich future exists in basic science and applications surrounding highly correlated materials as well as novel superconductors. This research is motivated by the newest science of materials, as well as by the potential for impact on longstanding problems for energy technologies and for fundamental physics, including understanding of the physics of microstructure.

(f) Physical Behavior of Materials

This activity supports basic research on the behavior of materials in response to external stimuli, such as temperature, electromagnetic fields, chemical environments, and the proximity effects of surfaces and interfaces. Emphasis is on the relationships between performance (electrical, magnetic, optical, electrochemical, and thermal), the crystal structure and defects in the material. Included within the activity is research to establish the relationship of crystal and defect structures to diffusion and transport phenomena, phase equilibria, and kinetics of reactions. Basic research is also supported to develop new instrumentation, including in situ experimental tools, to probe the physical behavior in real environments encountered in energy applications.

The long term goals of this program are to understand the relationships between material properties and response to external stimuli. This can be achieved by determining structure over multiple length scales, with emphasis at the atomic level, and by understanding the response of nanometer and larger features to those external stimuli. Studies of the physical response of a single nanometer-scale feature needs to be related to the macroscopic behavior of the material. This can often be done with modeling, but further advances are necessary to fully couple the length scales from atomic to macroscopic scale. Developing and applying novel experimental, theoretical, and modeling techniques to address these problems will be emphasized. Increased investment in plasmonics, metamaterials and organic electronic materials will be considered. This program also seeks to foster theory, modeling, and simulation activities that address charge and energy transfer; electronic structure calculation; exciton dynamics and transport; and spin dynamics in energy relevant materials.

(g) Mechanical Behavior and Radiation Effects

This activity supports basic research to understand defects in materials and their effects on the properties of strength, structure, deformation, and failure. Defect formation, growth, migration, and propagation are examined by coordinated experimental and modeling efforts over a wide range of spatial and temporal scales. Topics include deformation of ultra-fine scale materials, radiation-resistant material fundamentals, and microstructural design for increased strength, formability, and fracture resistance in energy relevant materials. The goals are to understand the fundamentals of defect behavior that will allow the development of predictive models for the design of materials having superior mechanical properties and radiation resistance. Due to the importance of defects from radiation damage and mechanical strain in self-assembly, physical behavior and chemical reactions, it is imperative to understand these interactions and synergies at a fundamental level. With the emerging importance of nanoscale structures with high surface-to-volume ratios, it is appropriate to take advantage of the new, unprecedented capabilities to fabricate and test tailored structures down to the nanoscale, as well as utilizing newly developed and more powerful parallel computational platforms and experimental tools.

Radiation is increasingly being used as a tool and a probe to gain a greater understanding of fundamental atomistic behavior of materials. Incoming fluxes can be uniquely tuned to generate a material’s response that can be detected in situ over moderate length and time scales. Materials also sustain damage after long times in high-radiation environments typical of current and projected nuclear energy reactors and in geological waste storage. As nuclear energy is projected to play a larger role in US energy production, fundamentals of the unit processes that lead to long-term damage need to be addressed.

(h) X-ray Scattering

This activity supports basic research on the fundamental interactions of photons with matter to achieve an understanding of atomic, electronic, and magnetic structures and excitations and their relationships to materials properties. The main emphasis is on x-ray scattering, spectroscopy, and imaging research, primarily at major BES-supported user facilities. Instrumentation development and experimental research in ultrafast materials science, including research aimed at manipulating and detecting ultrashort and ultrahigh-peak-power electron, x-ray, and laser pulses to study ultrafast physical phenomena in materials, is an integral part of the portfolio.

Advances in x-ray scattering and ultrafast sciences will continue to be driven by scientific opportunities presented by improved source performance and optimized instrumentation. The x-ray scattering activity will continue to fully develop the capabilities at the DOE facilities by providing support for instrumentation, technique development and research. A continuing theme in the scattering program will be the integration and support of materials preparation, especially when coupled to in situ investigation of materials processing. New investments in ultrafast science will focus on research that uses radiation sources associated with BES facilities and beam lines but also includes research with ultra short pulse x-ray, electron beam and THz radiation probes created by tabletop laser sources.

(i) Neutron Scattering

This activity supports basic research on the fundamental interactions of neutrons with matter to achieve an understanding of the atomic, electronic, and magnetic structures and excitations of materials and their relationship to materials properties. Major emphasis is on the application of neutron scattering, spectroscopy, and imaging for materials research, primarily at BES-supported user facilities. Development of next-generation instrumentation concepts, innovative optics, novel detectors, advanced sample environments, and polarized neutrons are distinct aspects of this activity.

The neutron scattering activity will continue its stewardship role to foster growth of the US neutron scattering community in the development of innovative, time-of-flight neutron scattering and imaging instrumentation concepts and their effective utilization for transformational research. A continuing theme in the neutron scattering program will be the integration and support of materials preparation such as single crystals required to enable important experiments on correlated and complex materials. New investments will be made in the development and application of neutron scattering techniques to understand the effects of interfaces on the collective behavior of multi-component systems consisting of hard and soft matter, enabling transformational research for energy.

(j) Electron and Scanning Probe Microscopies

This activity supports basic research in materials sciences using advanced electron and scanning probe microscopy and spectroscopy techniques to understand the atomic, electronic, and magnetic structures and properties of materials. The emphasis is to advance the instrumentation and techniques, including ultrafast diffraction and imaging techniques, to address forefront challenges in basic research.

Significant improvements in resolution and sensitivity will provide an array of opportunities for groundbreaking science. These include imaging functionality and understanding the electronic structure, spin dynamics, magnetism, and transport properties at the atomic or nanometer scale; correlation of structure and properties of nanostructured materials for energy applications; atomic-scale tomography; combining multiple probes in a single experiment; high resolution analyses of energy-relevant soft matter; and in situ analysis capabilities under perturbing parameters such as temperature, stress, magnetic field, and chemical environment. To address these challenges, new state-of-the-art microscopy and spectroscopy, as well as the associated theoretical tools to maximize understanding of the experiments, are needed.

(k) Atomic, Molecular, and Optical Sciences (AMOS)

This activity supports experimental and theoretical research aimed at understanding the structural and dynamical properties of atoms, molecules and nanostructures. The research emphasizes fundamental interactions of these systems with photons and electrons to characterize and control their behavior. The goal is to develop accurate quantum mechanical descriptions of dynamical processes such as chemical bond breaking and forming, interactions in strong fields, electron correlation, ultracold chemistry, and light-matter interactions in nanoscale structures. Topics of interest include the development and application of novel, ultrafast optical probes of matter; the interactions of atoms and molecules with intense electromagnetic fields; and studies of collisions and highly correlated interactions in atomic and molecular systems. The AMOS activity will continue to support science that advances DOE and BES mission priorities. Closely related experimental and theoretical efforts will be encouraged. AMOS will continue to have a prominent role at BES facilities in understanding the interaction of intense x-ray pulses with matter and in the control and investigation of ultrafast light-matter interactions. Key targets for greater investment include ultrafast electron diffraction, attosecond science, electron-driven processes, and quantum control of molecular systems.

Research in AMO science is fundamental to meeting the grand challenges for basic energy sciences, as identified in the report from the Basic Energy Sciences Advisory Committee: Directing Matter and Energy: Five Challenges for Science and the Imagination. In recent years, AMO science has transformed from a field in which the fundamental interactions of atoms, molecules, photons, and electrons are probed to one in which they are controlled. Systems studied are increasingly complex, and exhibit highly correlated, non-perturbative interactions.

The program emphasizes ultrafast, ultra-intense, short-wavelength science, and correlated dynamics in atoms and molecules. Examples include the use of high-harmonic generation or its variants as soft x-ray sources, intense, ultrafast x-ray science at the Linac Coherent Light Source (LCLS), and development and characterization of femtosecond and attosecond pulses of x-rays at synchrotrons as well as accelerator-based and table-top sources. Applications of these light sources include ultrafast imaging of chemical reactions, diffraction and harmonic generation from aligned molecules, and atomic and molecular inner-shell photoionization. Control of nonlinear optical processes and tailoring of quantum mechanical wave functions with lasers will continue to be of interest, particularly in molecular systems. Theoretical advances are enabling modeling and simulation of increasingly complex systems to provide interpretation of existing data, and predictions for new experiments. These experimental and theoretical capabilities create opportunities to investigate chemical processes under conditions that are far from equilibrium, where complex phenomena are predominant and controllable, and on ultrafast timescales commensurate with the motions of atoms and electrons. Experimental and theoretical tools also will be used in the study of low-energy electron-molecule interactions in the gas and condensed phases, and collisions of ultracold molecules.

EXCLUSIONS: The AMOS program does not support research in quantum information science, ultracold quantum gases, condensates, or plasmas.

(l) Gas Phase Chemical Physics (GPCP)

The Gas Phase Chemical Physics (GPCP) Program supports research that improves our understanding of the dynamics and rates of chemical reactions at energies characteristic of combustion and the chemical and physical properties of key combustion intermediates. The overall aim is the development of a fundamental understanding of chemical reactivity enabling validated theories, models and computational tools for predicting rates, products, and dynamics of chemical processes involved in energy utilization by combustion devices. Important to this aim is the development of experimental tools for discovery of fundamental dynamics and processes affecting chemical reactivity. Combustion models using this input are developed that incorporate complex chemistry with the turbulent flow and energy transport characteristics of real combustion processes.

Major thrust areas supported by the GPCP program include: quantum chemistry, reactive molecule dynamics, chemical kinetics, spectroscopy, predictive combustion models, combustion diagnostics, and soot formation and growth. The GPCP program does not support research in the following areas: non-reacting fluid dynamics and spray dynamics, data-sharing software development, end-use combustion device development, and characterization or optimization of end-use combustion devices.

The focus of the GPCP program is the development of a molecular-level understanding of gas-phase chemical reactivity of importance to combustion. The desired evolution is toward multi-phase predictive capabilities that span the microscopic to macroscopic domains enabling the computation of individual molecular interactions as well as their role in complex, collective behavior in real-world devices. Currently, increased emphasis in gas-phase chemical physics is on validated theories and computational approaches for the structure, dynamics, and kinetics of open shell systems, experimental measurements of combustion reactions at high pressures, better insight into soot particle growth and an improved understanding of the interaction of chemistry with fluid dynamics.  

EXCLUSIONS: The GPCP program does not support research in the following areas: non-reacting fluid dynamics and spray dynamics, data-sharing software development, end-use combustion device development, and characterization or optimization of end-use combustion devices.

(m) Computation and Theoretical Chemistry

Computation and Theoretical Chemistry emphasizes sustained development and integration of new and existing theoretical and massively parallel computational approaches for the accurate and efficient prediction of processes and mechanisms relevant to the BES mission and for laying the groundwork for computational design of matter for energy technologies. Part of the focus is on next-generation simulation of processes that are so complex that efficient computational implementation must be accomplished in concert with development of theories and algorithms. Efforts should be tightly integrated with the research and goals of BES, especially the chemical physics programs, and should provide fundamental solutions that enhance or enable conversion to clean, sustainable, renewable, novel or highly efficient energy use. Efforts should include application to real molecular- and nano- scale systems. This may include the development or improvement of reusable computational tools that enhance analysis of measurements at the DOE facilities or efforts aimed at enhancing accuracy, precision, and applicability or scalability of all variants of quantum-mechanical simulation methods. This includes the development of spatial and temporal multi-scale/multistage methodologies that allow for time-dependent simulations of resonant, non-resonant and dissipative processes as well as rare events. Development of capabilities for simulation of light-matter interactions, conversion of light to chemical energy or electricity, and the ability to model and control externally driven electronic and spin-dependent processes in real environments are encouraged. These phenomena may be modeled using a variety of time-independent and time-dependent simulation approaches. Examples include:

  • Practical predictive methods for excited-state phenomena in complex molecular systems.
  • Nontraditional or novel basis sets, meshes and approaches for quantum simulation.
  • Simulation and coupling of all interactions/scales in a system including: electronic, vibrational and atomistic structure, dissipative ineractions, interactions between matter, radiation, fields and environment, spin-dependent and magnetic effects and the role of polarization, solvation and weak interactions.

Current interest includes applications to (i) energy storage, (ii) solar light harvesting including sunlight-to-fuel, (iii) interfacial phenomena, (iv) selective carbon-dioxide/gas separation, storage and capture, (v) next-generation combustion modeling, (vi) reactivity and catalysis, (vii) molecular and nano-scale electronic and energy transport, (viii) quantum simulation of biologically inspired mechanisms for energy management, and (ix) alternative fuel.

(n) Condensed Phase and Interfacial Molecular Science (CPIMS)

The Condensed Phase and Interfacial Molecular Science (CPIMS) activity emphasizes molecular understanding of chemical, physical, and electron- and photon-driven processes in aqueous media and at interfaces. Studies of reaction dynamics at well-characterized metal and metal-oxide surfaces and clusters lead to the development of theories on the molecular origins of surface-mediated catalysis and heterogeneous chemistry. Studies of model condensed-phase systems target first-principles understanding of molecular reactivity and dynamical processes in solution and at interfaces. The approach confronts the transition from molecular-scale chemistry to collective phenomena in complex systems, such as the effects of solvation on chemical structure and reactivity. Fundamental studies of reactive processes driven by radiolysis in condensed phases and at interfaces provide improved understanding of radiolysis effects and radiation-driven chemistry in nuclear fuel and waste environments.

Research in CPIMS is fundamental to meeting the grand challenges for basic energy sciences, as identified in the report from the Basic Energy Sciences Advisory Committee: Directing Matter and Energy: Five Challenges for Science and the Imagination. This activity supports experimental and theoretical investigations in the gas phase, condensed phase, and at interfaces aimed at elucidating the molecular-scale chemical and physical properties and interactions that govern chemical reactivity, solute/solvent structure, and transport. The impact of this cross-cutting program on DOE missions is far reaching, including energy utilization, catalytic and separation processes, energy storage, and environmental chemical and transport processes.

The desired evolution for CPIMS research is toward predictive capabilities that span the microscopic to macroscopic domains enabling the computation of individual molecular interactions as well as their role in complex, collective behavior in real-world devices. In surface chemistry, continued emphasis is on the development of a structural basis for gas/surface interactions, encouraging site-specific studies that measure local behavior at defined sites. At interfaces, emphasis is on aqueous systems and the role of solvents in mediating solute reactivity. Future emphasis includes the need to probe the chemical physics of energy transfer and reactivity in large molecules, to explore the molecular origins of condensed phase behavior and the nature and effects of non-covalent interactions including hydrogen bonding, and to investigate temporally resolved interfacial chemical dynamics and charge transfer using advances in chemical imaging. Renewed emphasis is anticipated in areas such as emergent behavior in condensed phase systems and for interfacial science relevant to electrical energy storage, including studies for electrode-electrolyte interfaces.

EXCLUSIONS: The CPIMS program does not fund research in bulk fluid dynamics, such as studies of laminar or turbulent flows. In addition, the program does not support applications such as micro-scale devices, and the CPIMS program does not support research on molecules or cells that is directed toward medical applications.

(o) Catalysis Science

This activity develops the fundamental scientific principles enabling rational catalyst design and chemical transformation control. Research includes the identification of the elementary steps of catalytic reaction mechanisms and their kinetics; construction of catalytic sites at the atomic level; synthesis of ligands, metal clusters, and bio-inspired reaction centers designed to tune molecular-level catalytic activity and selectivity; the study of structure-reactivity relationships ofinorganic, organic, or hybrid catalytic materials in solution or supported on solids; the dynamics of catalyst structure relevant to catalyst stability; the experimental determination of potential energy landscapes for catalytic reactions; the development of novel spectroscopic techniques and structural probes for in situ characterization of catalytic processes; and the development of theory, modeling, and simulation of catalytic pathways. A wealth of experimental information has been accumulated relating catalytic structure, activity, selectivity, and reaction mechanisms. However, for phenomenological catalysis to evolve into predictive catalysis, the principles connecting those kinetic phenomena must be more clearly and thoroughly identified. Better understanding of catalysis will result from synthesis of catalyst structures that are reproducible under working conditions; fast and ultrafast characterization of intermediate and transition states; and microkinetics analysis of complex reactions.

The convergence of heterogeneous, homogeneous, and biocatalysis is emerging and being used to derive new biomimetic catalysts. Designed secondary and tertiary structures add structural flexibility and chemical specificity that affect catalytic properties of inorganic catalysts. In terms of applications, the research will focus on understanding and controlling the synthesis and chemistry of novel inorganic, organic, and hybrid catalysts. New strategies for design of selective catalysts for fuel and chemical production from both fossil and renewable biomass feedstocks will be explored. Selective and low-temperature activation of alkanes, CO2, and multifunctional molecules will continue to receive attention. Increased emphasis will be placed on the use of theory, intense-radiation-source spectroscopy, microscopy and ultrafast techniques to probe and understand catalytic systems under realistic working conditions. Emphasis will also be placed on the investigation of catalytic mechanisms and pathways bond rearrangements under electrochemical and photoelectrochemical conversion of small as well as complex molecules into chemicals and fuels.

(p) Separations and Analysis

This activity supports fundamental research to advance understanding and control of the atomic and molecular interactions between target species and separations media associated with a broad spectrum of new or improved separation concepts, including membrane processes, extraction under both standard and supercritical conditions, adsorption, chromatography, and complexation. Also supported is work to improve the sensitivity, reliability, and productivity of analytical determinations and to the development of new approaches to analysis in complex, heterogeneous environments, including techniques that combine chemical selectivity and spatial and temporal resolution to achieve chemical imaging. The separations and analysis activity is inspired by the common, and often tightly coupled, fundamental underpinnings associated with a wide range of energy related chemical recognition, separation, and analysis problems. These problems include those arising in the development, processing and utilization of current and future fuels, including emerging carbon capture requirements, and the production of strategic energy-relevant materials. The overall goal is to obtain a predictive understanding, at molecular and nanoscale dimensions, of the basic chemical and physical principles involved in separations systems and analytical tools so that innovative approaches to these problems may be discovered and advanced. 

Separations research will continue to seek innovative science involving multifunction separations media; supramolecular recognition (using designed, multi-molecule assemblies to attract specific target species); synthesis of new porous/hierarchical materials, understanding and control of interface properties at the molecular/nanoscale; ligand design and synthesis of extractant molecules; mechanisms of transport and fouling in polymer and inorganic membranes; and relevant solvation in supercritical and ionic liquids. Analytical research will pursue the elucidation of ionization, ion chemistry, and excitation mechanisms for optical and mass spectrometry; single molecule detection, characterization, and observation; nano- and molecular-scale analytical methods including biomolecules relevant to DOE’s bioenergy interests; and laser and tip-enhanced methods for high-resolution spectroscopy and for presentation of samples for mass spectrometry. This research will also pursue the underlying science needed to achieve true chemical imaging, i.e., the ability to image selected chemical moieties at the molecular scale and to do so with temporal resolution that allows one to follow physical and chemical processes relevant to energy science.

EXCLUSIONS: This activity does not support engineering or scale up of particular processes or devices. Research that is directed toward medical applications is not supported.

(q) Heavy Element Chemistry

The mission of the Heavy Element Chemistry (HEC) program is to support basic chemical research of the heavy elements, focusing primarily on the actinides (elements with atomic numbers from 89 to 103 – actinium through lawrencium), but also including some fission products and the transactinide elements (the elements beyond lawrencium). Modern experimental techniques and relativistic quantum theory are utilized to explore the unique molecular bonding of these heavy elements, their reaction thermodynamics, and their reaction kinetics in order to understand the underlying chemical and physical principles that determine the behavior of these elements. Knowledge of the chemical characteristics of materials that incorporate actinides and fission-products, under realistic conditions, provides a basis for advanced fission fuel cycles. Fundamental understanding of the chemistry of these long-lived radioactive species is required to accurately predict and mitigate their transport and fate in environments associated with the storage of radioactive wastes.

The role of 5f electrons in bond formation remains the major fundamental topic in actinide chemistry. As most actinide species have partly-filled 5f electron subshells and all have highly charged nuclei, simple models cannot be extrapolated to the heavy elements. Resolving the role of the 5f-electrons is one of the grand challenges identified by the Department of Energy. Efforts aimed at implementing quantum-mechanical theories that allow more quantitative treatments of spin-orbit interactions and relativistic effects are necessary in order to better understand the role of the 5f-electrons. Determining the chemical behavior of the actinide and transactinide elements assists the development and validation of computer codes at the extreme limits of the periodic table and can expand our ability to predict actinide and fission product chemical behavior under conditions relevant to all stages of fuel reprocessing and environmental remediation.

Improved modeling of actinide transport requires an understanding of the processes describing sorption on surfaces such as colloidal particles. Greater understanding of chemical bonding, reactivity, and spectroscopic properties of molecules that contain actinides in environmentally relevant species leads to a more fundamental understanding of separations processes and aids the development of ligands to sequester actinides in the environment.

(r) Geosciences Research

The Geosciences research activity supports basic experimental, theoretical and computational research in geochemistry and geophysics. Geochemical research emphasizes fundamental understanding of geochemical processes and reaction rates, focusing on aqueous solution chemistry, nanoscale geochemical processes, mineral-fluid interactions, and isotopic distributions and migration in natural systems. Geophysical research focuses on new approaches to understand the subsurface physical properties of fluids, rocks, and minerals and develops techniques for determining such properties at a distance. The activity includes improved small-scale imaging of chemical processes and properties using x-ray sources, neutron sources, and scanning microscopy, and improved large-scale imaging of physical processes and properties using seismic, electromagnetic and other sensing technology. Geosciences activities will link physical and chemical investigations with improved analytical capabilities and with computational capabilities at the nano-, micro- and macro-scales to provide understanding of geoscience processes occurring at natural time and length scales. Because targeted topical research in Geosciences is funded by a number of applied programs across the Department priority in Basic Energy Sciences funding is placed on research that has multiple potential applications areas.   

(s) Solar Photochemistry

This activity supports fundamental, molecular-level research on solar energy capture and conversion in the condensed phase and at interfaces. These investigations of solar photochemical energy conversion focus on the elementary steps of light absorption, charge separation, and charge transport within a number of chemical systems, including those with significant nanostructured composition. Although the long term mission of this Program is an understanding of the science behind solar-driven production of fuels and electricity, it is recognized that fundamental research in the interaction of light, matter and electrons in these systems is essential to the achievement of Program goals.

Supported research areas include organic and inorganic photochemistry, catalysis and photocatalysis, and photoinduced electron and energy transfer in the condensed phase and across interfaces, photoelectrochemistry, and artificial assemblies for charge separation and transport that mimic natural photosynthetic systems. An enhanced theory and modeling effort is needed for rational design of these artificial solar conversion systems.

Among the challenges for catalytic fuels production, knowledge gained in charge separation and electron transfer needs to be applied in a meaningful way to activation of small molecules including, among others, CO2 in its reduction to fuels and H2O in its oxidation or reduction via transformative catalytic cycles. This spans the range from dark catalytic reactions to those driven by the energy of an absorbed photon and in both homogeneous and heterogeneous environments. The major scientific challenge for photoelectrochemical energy conversion for fuel generation is that small band gap semiconductors capable of absorbing solar photons are susceptible to oxidative degradation, whereas wide band gap semiconductors, which are resistant to oxidative degradation in aqueous media, absorb too little of the solar spectrum. Also of emphasis are new hybrid systems that feature molecular catalysis at solid surfaces and new nanoscale structures for the photochemical generation of fuels.

Research areas concerned with separation of charge that might result in electricity include multi-bandgap, multilayer cascade-type semiconductors, photosensitized nanoparticulate solids, and the study of the mechanism of multiple exciton generation within nanoparticles. There are also challenges in fundamental understanding of photoconversion processes – energy transfer and the generation, separation, and recombination of charge carriers – in organic-based molecular semiconductors, which could lead to a new type of inexpensive and flexible solar cell.

Another regime of chemistry initiated through creation of high energy excited states is highly ionizing radiation, as can be produced through electron pulse radiolysis, to investigate reaction dynamics, structure, and energetics of short-lived transient intermediates in the condensed phase. Among many topics, fundamental research is of interest in areas which have a long term impact upon the understanding of radiolytic degradation of nuclear tank waste, the reactivity of solid surfaces in reactor coolant systems, and the chemistry of reagents used in separations processes in nuclear cycles.

EXCLUSIONS: Solar Photochemistry does not fund research on device development or optimization.

(t) Photosynthetic Systems

This activity supports basic research on the biological capture and conversion of solar energy to chemically stored forms of energy in plants, algae, and photosynthetic microbes. Topics of study include light harvesting, exciton transfer, charge separation, transfer of reductant to carbon dioxide, as well as the biochemistry of carbon fixation, metabolism, and storage (e.g. Calvin-Benson cycle and RuBisCO). Also of interest are studies to increase understanding of the processes and mechanisms of biological energy transduction and storage, such as redox reactions and carbon storage in organic molecules and polymers. Research involving strong intersection between biological sciences and energy-relevant chemical sciences and physics is particularly encouraged, such as in self-assembly of photosynthetic components, efficient photon capture and charge separation, and self-regulating/repairing systems.

Such research will lead to increased understanding and control of the weak intermolecular forces governing molecular assembly in photosynthetic systems; knowledge of the biological machinery for cofactor insertion into proteins and protein subunit assemblies; adaptation and use of combinatorial, directed evolution, and other methods to enhance energy production in photosynthetic systems; characterization of the structural and mechanistic features of photosynthetic complexes; and discovery of the physical and chemical rules that underlie biological mechanisms of repair and photo-protection. The strengths of the Photosynthetic Systems program in biochemistry and molecular biology combined with advances in powerful technologies, such as imaging and computation/modeling, will allow an unprecedented biophysical understanding of photosynthesis and related processes such as carbon fixation and metabolism. Such fundamental knowledge, in turn, can provide important insights and strategies for the future development of bio-inspired, bio-hybrid, and biomimetic energy systems.

Electron pulse radiolysis methods will investigate reaction dynamics, structure, and energetics of short-lived transient intermediates in the condensed phase. Fundamental studies on reactivity of nitrogen oxides in aqueous solution are pertinent to understanding radiolytic degradation of nuclear tank waste. Studies of solvent effects on free radical reaction rates in supercritical fluids are relevant to next-generation supercritical water-cooled nuclear power plants.

EXCLUSIONS: Photosynthetic Systems does not fund research: 1) in prokaryotic systems related to human/animal health or disease; 2) on development or optimization of devices/processes; or 3) on development or optimization of microbial strains or plant varieties for biofuel/biomass production. Projects should ideally be hypothesis-driven. Projects that develop or rely solely on high-throughput screening approaches will not be supported.

(u) Physical Biosciences

This activity supports basic research that combines the tools from the physical sciences with biochemistry and molecular biology approaches to further our understanding of the ways plants and/or non-medical microbes capture, transduce, and store energy. Research supported includes studies that investigate mechanisms by which energy transduction systems are assembled and maintained, the processes that regulate energy-relevant chemical reactions within the cell, the underlying biochemical and biophysical principles determining the architecture of biopolymers and the plant cell wall, and active site protein chemistries that provides a basis for highly selective and efficient bioinspired catalysts.

Future impact is, in general, envisioned through increased use of physical science and computational tools (ultrafast laser spectroscopy, current and future x-ray light sources, and quantum chemistry) to probe spatial and temporal properties of biological systems. For instance, the application of such tools to the study of individual enzymes (and multi-enzyme complexes) will enable the design of improved industrial catalysts and processes (e.g. more cost-effective, highly-efficient, etc) through a more complete understanding of structure and mechanistic principles. One such priority area for the program is achieving a greater understanding of the active site chemistries of multi-electron redox reactions; of particular interest is carbon dioxide assimilation and reduction in the Archaea. Another unique aspect of biological systems is their ability to self-assemble and self-repair. These capabilities occur via complex processes that are not well-understood, and enhanced efforts will be devoted to the identification of the underlying chemical/physical principles that govern such behaviors. Still another area of emphasis for the program lies in the application of these same tools to achieve a more detailed understanding of the structure – and dynamics – of complex plant and non-medical microbial systems such as cell walls, biological motors, and cytoskeletal and other assemblies involved in energy capture, transduction, and storage.

EXCLUSIONS: Physical Biosciences does not fund research: 1) in prokaryotic systems related to human/animal health or disease; 2) on development or optimization of devices/processes; or 3) on development or optimization of microbial strains or plant varieties for biofuel/biomass production. Projects should ideally be hypothesis-driven. Projects that develop or rely primarily on high-throughput screening approaches will not be supported.

(v) Scientific User Facilities-Related Research

The Scientific User Facilities (SUF) Division supports the research and development, planning, construction, and operation of scientific user facilities for the development of novel nanomaterials and for materials characterization through x-ray, neutron, and electron beam scattering. These facilities provide unique capabilities to the scientific community and are a critical component of maintaining U.S. leadership in the physical sciences. The SUF Division also supports research activities leading to the improvement of today's facilities, paving the foundation for the development of next generation facilities. The SUF research focus area for this funding announcement is listed below.

Research areas include ultrashort (attosecond) free electron laser (FEL) pulses, new seeding techniques and other optical manipulations to improve performance of next generation FELs, and very high frequency laser photocathodes which can influence the design of linac-based FELs at high repetition rates. Research includes studies on creating, manipulating, transporting, and performing diagnostics of ultrahigh brightness beams, studies of properties of cathodes materials and factors that limit cathode lifetime, and modeling of ultrashort beam dynamics.

Detector research is a crucial component in the optimal utilization of user facilities. The emphasis is on research leading to new and more effective generation of photon and neutron detectors. Improved detectors are especially important in the study of multi-length scale systems such as protein- membrane interactions as well as nucleation and crystallization in nanophase materials.