DOE/ER-0144/5 (DE87011210) September 1987 Distribution Categories UC-4 and UC-5 Summaries of FY 1987 Research in the Chemical Sciences U.S. Department of Energy Office of Energy Research Division of Chemical Sciences This report was compiled for the Office of Energy Research from project summaries con- tained in the Research-ln-Progress (RIP) data base of the Office of Scientific and Technical Information, Oak Ridge, Tennessee. The RIP data base describes new and ongoing energy and energy-related research projects carried out or sponsored by the Department of Energy. i / SUMMARIES OF FY 1987 RESEARCH PREFACE The purpose of this publication is to provide information to interests to the overall program. Proposals that expand this those interested in research supported by the Department of scope will also be considered or directed to more appropriate Energy's Division of Chemical Sciences, which is one of six offices. The research summarized here is intended to add sig- Divisions of the Office of Basic Energy Sciences in the Office nificantly to the knowledge base on which existing and future of Energy Research. This publication includes projects sup- energy technologies can evolve. For this purpose, scientific ported by both the Chemical Sciences budget and that por- excellence is a major criterion applied in the selection of tion of the Nuclear Sciences budget which is administered by research supported by the Division of Chemical Sciences. the Division of Chemical Sciences. Another important consideration is emphasis on chemical, Thesepro summaries e to m s of te s c ad physical, and chemical engineering subdisciplines which are These summaries provide to members of the scientific and . advancing in ways that produce new information related to technical public, as well as the legislative and executive branches of the Government, a means for becoming energy. acquainted, either generally or in some depth, with acquainted, either generally or in some depth, with the The program takes place in several different kinds of per- Chemical Sciences program. Areas of research supported by r r. h t pr r forming organizations. About half the projects are at DOE the Division are indicated in the section headings, the listing laboratories and half at universities and industrial labora- '_, ,.„. ^ «l laboratories and half at universities and industrial labora- of "Selected Topics of General Interest," and the summaries tories. In DOE laboratories much of the research utilizes tories. In DOE laboratories, much of the research utilizes themselves. Energy technologies that can be advanced by use themselves. Energy technologies that can be advanced by use special unique facilities which,. in some instances,. are national of the basic knowledge generated in this program are pro- ser ciliie. vided in the "Selected Topics" list and are often referenced in the summaries themselves. Questions about the details of an individual project may be Chemists, physicists, chemical engineers, and others consider- directed to the investigators involved or the persons in charge ing the possibility of proposing research for support will find at DOE Laboratories (who are identified at appropriate the publication useful for gauging the scope of the present places in this publication). Other questions about the program program in basic research and the relationship of their may be directed to the undersigned. Robert S. Marianelli, Director Division of Chemical Sciences Office of Basic Energy Sciences SUMMARIES OF FY 1987 RESEARCH / ii Chemical Sciences Division Office of Energy Research U. S. Department of Energy Washington, D.C. 20545 OFFICE OF THE DIVISION DIRECTOR Division Director Dr. Robert S. Marianelli (301)353-5804 Secretary Mrs. Peggy Winpigler (301)353-5804 FUNDAMENTAL INTERACTIONS BRANCH Branch Chief Dr. Allan H. Laufer (301)353-5820 Secretary Mrs. Tammy Simmons (301)353-5820 Photochemical and Radiation Sciences Technical Manager Dr. Mary E. Gress (301)353-5820 Chemical Physics Technical Manager Dr. William H. Kirchhoff (301)353-5820 Atomic Physics Technical Manager Dr. J. V. Martinez (301)353-5820 PROCESSES AND TECHNIQUES BRANCH Branch Chief Dr. F. Dee Stevenson (301)353-5802 Secretary Mrs. Sue Ellen Stottlemyer (301)353-5802 Chemical Energy Technical Manager Dr. F. Dee Stevenson (301)353-5802 Technical Manager Dr. John L. Burnett (301)353-5804 Technical Manager Dr. Stephen A. Butter (301)353-5802 Separations and Analysis Technical Manager Dr. F. Dee Stevenson (301)353-5802 Technical Manager Dr. Roland F. Hirsch* (301)353-5802 Chemical Engineering Science Technical Manager Dr. F. Dee Stevenson (301)353-5802 Heavy Element Chemistry Technical Manager Dr. John L. Burnett (301)353-5804 Isotope Preparations Technical Manager Dr. John L. Burnett (301)353-5804 *On leave from Seton Hall University. iii / SUMMARIES OF FY 1987 RESEARCH Each Branch of the Division of Chemical Sciences is atom and ion structures, energy levels and lifetimes of divided into programs which cover various disciplines. quantum states, and of transport and exchange The following summaries describe these programs. The processes characterizing transfer of energy and momen- staff members responsible for each program are indi- tum. These studies strive to obtain the most accurate cated on page ii. and complete fundamental knowledge of the properties and interactions of photons, electrons, atoms, ions, and Fundamental Interactions Branch (KC-03-01- simple molecules. Continued emphasis of this research is on the understanding of relatively high energy Photochemical and Radiation Sciences (KC-03-01-01) atomic physics that involves atoms stripped of all or The P andmic Riaion Sienc prora most all electrons and of atoms and ions in which elec- The Photochemical and Radiation Sciences program Th Pho e. atrons are promoted to upper energy levels. The study of consists of research on the interactions of radiation withwith matter. Emphasis is placed on fundamental processes. that leads to the .production of coherent radi- re.searh. .in ation and of how its statistical properties are manifest research in solar photochemical energy conversion, in atomic physics also constitute part of this program. whereby fuels or electricity may be produced by visible light excitation of small molecules or solids. The photo- rocesses and Techniques Branch (KC-03-02- chemistry research includes organic and inorganic pho- tocatalysis in homogeneous and heterogeneous media, Chemical Energy (KC-03-02-01) electron transfer rates and mechanisms, photosynthesis, and photoelectrochemistry. The radiation chemistry This program includes basic chemistry research related research is concerned with the chemical effects pro- to chemical transformations or conversions which are duced by absorption of energy from ionizing radiation. fundamental to new or existing concepts of energy pro- A small part of the program is devoted to research in duction and storage. Of particular interest are those hot atom chemistry, i.e., the study of the effects of research activities with the objectives of understanding nuclear decay and the consequent release of energy on the chemical aspects of (1) catalysis, both heterogene- chemical reactions. A growing program of photochem- ous and homogeneous, (2) the chemistry of fossil istry, spectroscopy, and related studies is centered at resources, particularly coal, including characterization the National Synchrotron Light Source at Brookhaven and transformation, (3) the conversion of biomass and National Laboratory. related cellulosic wastes, and (4) the chemistry of pre- cursors to advanced materials. The disciplines of Chemical Physics (KC-03-01-02) organic, organometallic, bio-, inorganic, physical, thermo-, and electrochemistry are central to these pro- The Chemical Physics program supports research in a grams. The emphasis is on understanding the chemical diverse set of disciplines with a goal of providing basic principles underlying the new and developing technolo- knowledge in areas related to the nation's energy needs. gies and on innovative chemical research with potential A significant portion of the program is in the many- for new energy concepts. faceted area of chemical kinetics, including energy transfer, chemical dynamics involving state-selected Separations and Analysis (KC-03-02-02) chemistry, unimolecular and bimolecular reaction The separations part of the program is directed toward kinetics, as well as the reactions of clusters. Research improving our basic understanding of methods for efforts in molecular structure, spectroscopy, and separating mixtures of gases, liquids, solids, and their theoretical chemistry are also well represented in this component molecules, cations, anions, and isotopes. program. In addition, there is a growing effort in sur- The program covers a broad spectrum of separations face dynamics. concepts, including membrane processes, extraction at .„.,~~~. * .** < i~~both standard and supercritical conditions, adsorption, Special emphasis is placed on basic research related to , chromatography, photodissociation, complexation, etc. combustion; spectroscopy, theory, and the kinetics of cho, , , The program is technique oriented rather than species elementary combustion reactions are of special interest. The program is technique oriented rather than species A major user-oriented facility the Combustion oriented; i.e., the research involves elucidating funda- mRajorcFail. CRF>-at Sni La bo ratorie mental chemical phenomena for improved separations Research Facility