| SUMMARIES OF FY 1996 RESEARCH IN THE CHEMICAL SCIENCES |
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Fundamental Interactions Team (KC-03-01)
Photochemical and Radiation Sciences (KC-03-01-01)
The Photochemical and Radiation Sciences program consists of research on the interactions of
radiation with matter. Emphasis is placed on exploration of fundamental photochemical processes
aimed at the capture and conversion of solar energy. The solar photochemistry research
encompasses organic and inorganic photochemistry, electron and energy transfer in homogeneous
and heterogeneous media, photocatalysis, and photoelectrochemistry. The photosynthetic reaction
center is studied as a model for design of efficient photoinduced charge separation in
biomimetic/photocatalytic assemblies. The radiation chemistry research is concerned with the
chemical effects produced by absorption of energy from ionizing radiation. Electron pulse
radiolysis techniques provide information on the nature of transient intermediates, kinetics, and
mechanisms of chemical reactions in the condensed phase.
Chemical Physics (KC-03-01-02)
The Chemical Physics program supports research on fundamental molecular processes related to
the mission of the Department in the areas of combustion, catalysis, and environmental
restoration. Specific areas of emphasis include gas phase chemical reaction theory, experimental
dynamics and spectroscopy, thermodynamics of reaction intermediates, chemical kinetics and
reaction mechanisms at high temperatures in the gas phase and at surfaces, combustion
diagnostics, and chemical dynamics and kinetics at surfaces and with metal and semiconductor
clusters.
A major user-oriented facility, the Combustion Research Facility at Sandia National Laboratories,
California, is supported by this program. This facility offers the use of advanced instrumentation
and computation to interested combustion scientists from industry, universities, and national
laboratories.
Atomic, Molecular, and Optical Physics (KC-03-01-03)
The Atomic, Molecular, and Optical Physics Program supports experimental and theoretical
studies relevant to energy technologies. These include studies
of atom and atomic ion structures, energy levels and lifetimes of quantum states, and of
transport and exchange processes associated with energy and momentum transfer. These studies
seek to obtain the most accurate and complete fundamental knowledge of the properties and
interactions of photons, electrons, atoms, and ions. Relatively high energy atomic physics research
involving atoms stripped of all or almost all electrons and of atoms and ions in which electrons are
promoted to upper energy levels provide basic information to assist thermonuclear energy
development. The study of processes that lead to the production of coherent radiation and its
statistical manifestations in atomic physics are included in this program to assist development of
other less well characterized energy technologies. Research on the manipulation of atoms with
coherent photon fields, on the behavior of plasmas generated by intense laser beams, and on the
physics of low-temperature plasmas relevant to materials processing is also supported.
Facility Operations (KC-03-01-04)
DOE operates large scientific facilities for the benefit of the scientific community. Major user
facilities permit forefront research to be conducted in areas important to DOE by scientists from
industry and universities in addition to DOE contractors/grantees. Operating support for these
expensive, unique facilities that are open to all qualified researchers is provided by DOE. Many of
the facilities are user oriented. The four operated by the Chemical Sciences Division are the
following: the Combustion Research Facility (CRF) at Sandia, Livermore, the High Flux Isotope
Reactor (HFIR) at Oak Ridge National Laboratory, the Stanford Synchrotron Radiation
Laboratory (SSRL) at Stanford, and, shared with the Material Sciences Division, the National
Synchrotron Light Source (NSLS) at Brookhaven National Laboratory. They represent research
resources for the general scientific community, and qualified scientists not associated with the
host laboratory are encouraged to make use of them. However, any activity that can be carried
out at commercially available laboratories is not appropriate for these DOE-supported facilities.
The process by which an off-site scientist can use a facility is discussed in each summary.
In addition, another facility at Oak Ridge is operated as a service to the scientific community: the Radiochemical Engineering Development Center (REDC).
Other facilities described in the "Special Facilities" section are also available for use through
collaboration with staff scientists. The names of individuals to contact for further information and
technical data on available instrumentation at each facility are described.
Molecular Processes Team (KC-03-02)
Chemical Energy (KC-03-02-01)
The Chemical Energy program includes basic chemistry research related to chemical
transformations or conversions which are fundamental to new or existing concepts of energy
production and storage. Of particular interest are those research activities with the objectives of
understanding the chemical aspects of (1) catalysis, both heterogeneous and homogeneous; (2) the
chemistry of fossil resources, particularly coal, including characterization and transformation; (3)
the conversion of biomass and related cellulosic wastes; and (4) the chemistry of precursors to
advanced materials. The disciplines of organic, organometallic, inorganic, physical, thermo- and
electrochemistry are central to these programs. The emphasis is on understanding the fundamental
chemical principles underlying the new and developing technologies and on innovative chemical
research with potential for new energy concepts.
Separations and Analysis (KC-03-02-02)
The separations part of the program supports basic research directed toward improving our
understanding of methods for separating mixtures of gases, liquids, solids, and their component
molecules, cations, and anions. The program covers a broad spectrum of separations concepts,
including membrane processes, extraction under both standard and supercritical conditions,
adsorption, chromatography, photodissociation, complexation, etc. The research involves
elucidating fundamental chemical phenomena for improved or new separations rather than
developing specific processes.
The analysis part of the program supports research on phenomena basic to analytical methods, the
goal being to improve sensitivity, reliability, and/or productivity of analytical determinations.
Chemical and physical principles which can lead to entirely new methods of analysis are
investigated, although this program does not support instrument development. Research progress
is reported quickly in the open literature so that those interested in instrumental development can
build on work supported herein. The program is aimed at obtaining a thorough understanding of
the basic chemistry of analytical techniques so that their utility can be improved, rather than
solving specific problems in analysis.
Heavy Element Chemistry (KC-03-02-03)
The Heavy Element Chemistry program focuses on a study of the chemical and certain physical
properties of the actinide elements, principally the transuranium elements, because of the
importance of these elements to DOE's nuclear technology programs and to an understanding of
the basic science in general. A variety of investigations are pursued, including (1) organometallic
chemistry, (2) chemistry of excited spectroscopic states, (3) thermochemistry of actinide elements
and compounds, (4) chemistry of actinides in near-neutral aqueous solutions and the reactions of
aqueous actinide ions with various complexing agents, (5) development of preparative methods
for actinide metals and compounds, and (6) characterization of actinides in the solid state under
pressure. This research is performed principally at the national laboratories because of facilities
required for handling radioactivity.
Chemical Engineering Sciences (KC-03-02-04)
This program addresses energy aspects of chemically related engineering topics, including
thermodynamics, turbulence related to combustion, and physical and chemical rate processes.
Particular attention is given to experimental and theoretical aspects of phase equilibria, especially
of mixtures, including supercritical phenomena, and to the physics of gas phase turbulence. Also
included are fundamental studies of thermophysical and thermochemical properties. Emphasis is
given to improving and/or developing the scientific base for engineering generalizations and their
unifying theories.
Advanced Battery Research (KC-03-02-04)
The Advanced Battery Research program supports fundamental research in areas
critical to understanding the underlying limitations in the performance of
non-automotive electrochemical energy storage systems. Areas of research
include anode, cathode, and electrolyte systems and their interactions with
emphasis on improvements in battery size, weight, life, and recharge cycles.
Although both primary and secondary battery systems are considered, the
greatest emphasis is placed on rechargeable (i.e., secondary) battery systems.
The program covers a broad spectrum of research including fundamental studies
of composite electrode structures, failure and degradation of active electrode
materials, and thin film electrodes, electrolytes, and interfaces. Problems
of electrode morphology, corrosion, electrolyte stability, and the transport
properties of electrode and electrolyte materials and surface films are also
addressed. Investigations in computational modeling and simulation of the
underlying chemistry; including reactions, structure-function properties,
interactions at critical interfaces, film formation, phase change effects on
electrodes, and electrochemical characterization of crystalline and amorphous
materials are also of interest.
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