Heavy Element Chemistry

This program accepts and reviews proposals continuously under the annual Funding Opportunity Announcement (FOA) entitled, “Continuation of Solicitation for the Office of Science Financial Assistance Program” available on the Open FOA page. Preproposals, commonly referred to as white papers, are strongly encouraged for all new proposals. Instructions for submission as a preapplication are included in the annual FOA. Further information about the proposal process and timing can be found on the Applications from Universities and Other Research Institutions page.

The Heavy Element Chemistry (HEC) program supports f-block & beyond fundamental chemical research that underpins the DOE missions in energy, environment, and national security with an emphasis on the chemical and physical properties of the transuranic elements. The unique molecular bonding of these elements is explored using experiment and theory to elucidate electronic and molecular structure, reaction thermodynamics, as well as quantum phenomena, such as coherence and entanglement. The overarching goal of the Heavy Element Chemistry program is to resolve the f-electron challenge. The f-electron challenge refers to the inadequacy of current electronic structure methods to accurately describe the behavior of f-electrons, in particular strong correlation, spin-orbit coupling, multiplet complexity, and associated relativistic effects. Theoretical proposals are considered that integrate closely with experimental research or otherwise demonstrate impact outside the theory community. Theoretical proposals should span the actinide series to the extent possible, and proposals with a scope that extends beyond the actinides to the transactinides (superheavy elements) are particularly desirable. While the HEC program does not support code development as an objective, it can be a tangential effort while in pursuit of HEC-aligned goals. Development or improvement of computational tools is better aligned with the BES Computational and Theoretical Chemistry program. Theoretical and experimental investigations of the superheavy elements where relativistic chemical effect dominate and the half-lives are short, are a challenging test of theoretical and chemical techniques; these proposals are highly encouraged.

The role of 5f electrons in bond formation remains the fundamental topic in actinide chemistry and is the overarching goal of this program. Theory and experiment show that 5f orbitals participate significantly in molecular actinide compounds. Resolving the role of the f-electrons is one of the three grand challenges identified in the Basic Research Needs for Advanced Nuclear Energy Systems (ANES) report of the Basic Energy Sciences Workshop (2006) and echoed in the report from the Basic Energy Sciences Advisory Committee: Science for Energy Technology: Strengthening the Link between Basic Research and Industry (2010). The ANES report describes in depth specific challenges that continue to underlie contemporary actinide science, and the recent Basic Research Needs for Future Nuclear Energy report (2017) expands upon some of these chemical challenges, focusing on understanding and mastering the chemistry and reactivity of actinides in multi-component, multi-phase systems under extreme conditions. Catalytic reactivity involving actinides is of current interest to this program, if the project yields insight into f-electron behavior. Exotic catalytic and redox behavior exhibited by actinides in extreme environments, such as the legacy nuclear waste tanks or molten salts, is also of particular interest to this program. Also of particular interest is the exploitation of the unique electronic properties of the f-elements for quantum information science applications (e.g. actinide qubits or the synthesis and investigation of strongly correlated multidimensional lattices).

The inclusion of data science methods that include machine learning and artificial intelligence are desirable and aligned with current DOE priorities. Based on programmatic priorities, the HEC program does not fund research on: the processes affecting the transport of subsurface contaminants, the form and mobility of contaminants including wasteforms, projects focused on the use of heavy-element surrogates, projects aimed at optimization of materials properties including radiation damage, device fabrication, data science efforts without chemical experimentation, or biological systems; which are all more appropriately supported through other DOE programs. The HEC program will consider proposals to understand how the unique electron structure of rare earth elements, including the role of f-electrons, determines the physical and chemical properties of molecules and materials, with the goal of accelerating their design to reduce or eliminate the use of critical elements. Research that is focused primarily on separations and does not address the unique properties of the heavy elements is better aligned with the BES Separation Science program. Proposals should be hypothesis-based.

To obtain more information about this research area, please see the proceedings of our Principal Investigators' Meetings.To better understand how this research area fits within the Department of Energy's Office of Science, please refer to the Basic Energy Science's organization chart and budget request.

For more information about this research area, please contact Dr. Philip Wilk.