'Mercury and other highly-toxic heavy metals such as cadmium and lead are present in many aquatic environments, and the remediation of such environments or the avoidance of heavy-metal contamination in the first place is an area of active interest. In recent years tougher environmental regulations and the high initial cost of new, more effective, and more selective extractants has made the reuse of extractant materials and the minimization of secondary waste volume a focus of their scientific effort. The authors research has involved the investigation of redox-active layered metal chalcogenides as selective, effective, and redox-recyclable extractants for heavy metals from aqueous solution.'

'The mobility of actinides in surface soils is a key issue of concern at several DOE facilities in arid and semiarid environments, including Rocky Flats, Hanford, Nevada Test Site, Idaho National Engineering Laboratory, and Los Alamos National Laboratory and the Waste Isolation Pilot Plant (WIPP). Key sources of uncertainty in assessing Pu mobility are the magnitudes of mobility resulting from three modes of transport: (1) wind erosion, (2) water erosion, and (3) vertical migration. Each of these three processes depend on numerous environmental factors and they compete with one another, particularly for actinides in very shallow soils ({approximately} 1 \265m). The overall goal of the study is to quantify the mobility of soil actinides from all three modes. The authors study is using field measurements, laboratory experiments, and ecological modeling to address these three processes at three DOE facilities where actinide kinetics are of concern: WIPP, Rocky Flats, and Hanford. Wind erosion is being measured with suite of monitoring equipment, water erosion is being studied with rainfall simulation experiments, vertical migration is being studied in controlled laboratory experiments, and the three processes are being integrated using ecological modeling. Estimates for clean up of soil actinides for the extensive tracts of …

The treatment for some thyroid carcinomas involves surgically removing the thyroid gland and administering the radiopharmaceutical Sodium iodide-{sup 131}I (NaI). A diagnostic dose of NaI is given to the patient to determine if remnant tissue from the gland remains or larger doses are administered in order to treat the malignant tissue. Past research regarding NaI uptake and retention in euthyroid individuals (normal functioning thyroid) reveal that radioiodine concentrates mainly in the thyroid tissue and the remaining material is excreted from the body. The majority of radioiodine in athyroid (without thyroid) individuals is also eliminated from the body; however, there has been recent evidence of a long-term retention phase for individuals with no radioiodine concentrating tissue. The general purpose of this study was to develop a kinetic model and estimate the absorbed dose to athyroid individuals regarding the distribution and retention of NaI.

The authors present an improved comparison of the strong couplings of gluons to light (u, d, and s), c, and b quarks, determined from multijet rates in flavor-tagged samples of hadronic Z{sup 0} decays recorded with the SLC Large Detector at the SLAC Linear Collider between 1993 and 1995. Flavor separation on the basis of lifetime and decay multiplicity differences among hadrons containing light, c, and b quarks was made using the SLD precision tracking system, yielding tags with high purity and low bias against {ge} 3-jet final states. They find: {alpha}{sub s}{sup uds}/{alpha}{sub s}{sup all} = 0.997 {+-} 0.011(stat) {+-} 0.011(syst) {+-} 0.005(theory), {alpha}{sub s}{sup c}/{alpha}{sub s}{sup all} = 0.984 {+-} 0.042 {+-} 0.053 {+-} 0.022, {alpha}{sub s}{sup b}/{alpha}{sub s}{sup all} = 1.022 {+-} 0.019 {+-} 0.023 {+-} 0.012.

The authors have measured production rates as a function of momentum of the identified hadrons {pi}{sup +}, K{sup +}, K{sup 0}, K*{sup 0}, {phi}, p, {Lambda}{sup 0} and their antihadrons in inclusive hadronic Z{sup 0} decays, as well as separately in decays into light, c and b flavors. In addition they have compared hadron and antihadron production rates in light quark (rather than antiquark) jets. The SLD Cherenkov Ring Imaging Detector was used to identify charged hadrons. The vertex detector was used to tag high-purity samples of light- and b-flavor events. The electron beam polarization was used to tag samples of quark and antiquark jets. Clear flavor dependences are observed, consistent with expectations based upon measured production and decay properties of heavy hadrons. They use the light-flavor results to test the predictions of MLLA QCD and of various fragmentation models. Differences between hadron and antihadron production in light quark jets are observed at high momentum fraction, providing direct evidence that higher-momentum particles are more likely to contain a primary quark or antiquark, and they use these results to make a new direct measurement of strangeness suppression in the jet fragmentation process.

'The authors have begun to examine the extraction and recovery of heavy elements from aqueous waste streams using redox-active metal chalcogenides. They have been able to prepare extractants from known chalcogenide starting materials, studied the efficacy of the extractants for selective removal of soft metal ions from aqueous phases, studied the deactivation of extractants and the concomitant recovery of soft metal ions from the extractants, and characterized all of the solids and solutions thus far in the study. The study was proposed as two parallel tasks: Part 1 and Part 2 emphasize the study and development of known metal chalcogenide extractants and the synthesis and development of new metal chalcogenide extractants, respectively. The two tasks were divided into sub-sections that study the extractants and their chemistry as detailed below: Preparation and reactivity of metal chalcogenide host solids Extraction of target waste (guest) ions from simulated waste streams Examination of the guest-host solids recovery of the guest metal and reuse of extractant Each section of the two tasks was divided into focused subsections that detail the specific problems and solutions to those problems that were proposed. The extent to which those tasks have been accomplished and the continued efforts of the …

This report discusses results from several studies involved in the project. Investigations include: vibrational models for surface olefins and alkylidenes; mechanism of the formation and fragmentation of diosmacyclobutanes; reaction of dienes and allenes with diosmacyclobutanes; determination by nematic phase NMR of the structure of mononuclear and dinuclear ethylene complexes of osmium; and generation of ``coordinatively unsaturated`` complexes by protonation of methyl osmium complexes.

The SLD upgrade CCD vertex detector (VXD3) is described. Its 307 million pixels are assembled from 96 3.2 Mpixel CCDs of 13 cm{sup 2} each. The system has evolved from the pioneering CCD vertex detector VXD2, which has operated in SLD since 1992. The CCDs of VXD3 are mounted on beryllium ladders in three cylinders, providing three space point measurements along each track of about 5 microns resolution in all three co-ordinates. Significant improvements are achieved with VXD3 in impact parameter resolution (about a factor of two) and acceptance ({approximately}20%) through optimized geometry and reduced material. New readout electronics have been developed for this system.

The authors have measured production fractions and spectra for {pi}{sup {+-}}, K{sup {+-}} and p, and production spectra for K{sup 0} and {Lambda}{sup 0} in both hadronic Z{sup 0} decays and a Z{sup 0} {yields} light quark (uds) subset at SLD. The SLD Cherenkov Ring Imaging Detector was used to identify charged hadrons. The CCD vertex detector was used to select the enriched uds sample. For the global sample, the results are consistent with previous experiments. The authors observe a clear flavor dependence in production spectra, but only a small effect in hadron fractions and {xi} = ln(1/x{sub p}) peak positions.

Over the past decade or so the evolution and equilibria of persistent decks of stratocumulus climatologically clinging to the edge of summertime subtropical highs has been an issue of increased scientific inquiry. The particular interest in the microphysical structure of these clouds stems from a variety of hypotheses which suggest that anthropogenic influences or biogenic feedbacks may alter the structure of these clouds in a manner which may be climatically significant. Most hypotheses regarding boundary layer influences on climate have been formulated by an examination of the solution space of simple models. The earliest hypothesis of this sort (and the one on the most solid footing) is due to Twomey (1974), who posited that enhanced concentrations of CCN could lead to enhanced droplet reflectivity and enhanced albedos in clouds of modest optical depths. In low lying clouds where the albedo effect dominates, the climate sensitivity to a robust perturbation in cloud albedo may be significant. One of the primary objectives of this current research has been to explore the hypothesis of Twomey. The basic approach was to couple radiative calculations with detailed representations of the droplet spectra. The detailed representation of the droplet spectra was generated by the Large Eddy …

The attached reports and proposal summarize the work to date for the revised Ultrasonic Resonance Interferometry system. The most recent set of experiments, to determine the accuracy of the implementation of a new calibration curve to account for the variation of the wave speed with temperature, were never completed due to lack of funding. The general focus of the ongoing work, outlined in the weekly reports, had been improvements in accuracy of the measurement system using software modifications. The future focus of the project, as outlined in the attached proposal, was to incorporate a thermal conductivity probe with the ultrasonic measurement system to allow measurement of fluids which have a bimodal wavespeed vs. molarity relation.

None

The main thrust of this work was directed to the task of determining the thermodynamic behavior of condensed solids and fluids containing simple molecules. Properties calculated include specific heats, equations of state, compressibilities, sound velocities, virial coefficients, viscosities, and thermal expansion. In addition, details of the structural, orientational, and magnetic phase transitions were determined. Dynamical quantities calculated include the lattice, libron, and vibron mode frequencies at various pressures and temperatures. Also, we developed new techniques required to meet our objectives. One was a method for accurately calculating the Gibbs free energy of various phases. Another is the multiple-histogram Monte Carlo which can dramatically reduce computing time and can provide a continuous map of thermodynamic averages over a range of some thermodynamical variable.

Assignment of the vibrational modes Of Os{sub 2}(CO){sub 8}(CHCH{sub 3}) and Os(CO){sub 4}(C{sub 2}H{sub 4)} has given fingerprint vibrational spectra for the following species when chemisorbed on metal catalyst surfaces: ethylidene and ethylene bound in a metallacyclopropane mode. The formation and fragmentation of diosmacyclobutanes have been shown to involve slippage of the outgoing olefin onto a single osmium, and associative exchange of the olefin from that site. The incorporation of vinylcyclopropane without rearrangement has confirmed the absence of a diradical intermediate. The anomalous stability of the diosmacyclobutane derived from trans-2-butene has proven due to greater destabilization (by the substituent methyls) of the slipped intermediate than of the ground state. Reaction of an osmacyclobutane with 1,3- or 1,2-dienes (allenes) gives 1,2 rather than 1,4 addition to the diosmium unit. Treatment of Os(CO){sub 4}(C{sub 2}H{sub 4}) with triflic acid results in the formation of Os(CO){sub 4}(C{sub 2}H{sub 5})OTf. The authors have found that the reaction of an aryl iodine(III) reagent with propargyl stannanes or silanes results in o-iodo propargyl arenes.

This report describes work to conduct several investigations of thin-film polycrystalline solar cells. (1) An analysis of high-efficiency solar cells fabricated at the University of South Florida showed significant reduction in forward recombination current, and the cells were stable over a 3-month test period. (2) Transient voltage effects were documented in a large number of polycrystalline cells and were attributed to long-lived trapping states sensitive to voltage changes near one-half open-circuit voltage. (3) Collection efficiency and its voltage dependence were carefully calculated. The typical effect on photocurrent at operating voltages is about 2% for CuInSe{sub 2}, and less for other cells.

The overall goal of this research is to develop a scheme to parameterize diabatic heating, moisture/water substance, and momentum transports, and precipitation from mesoscale convective systems (MCSs) for use in general circulation models (GCMs). Our approach is to perform explicit cloud-resolving simulations of MCSs in the spirit of the GEWEX Cloud Systems Study (GCSS), by using the Regional Atmospheric Modeling System (RAMS) developed at Colorado State University (CSU). We then perform statistical analyses (conditional sampling, ensemble-averages, trajectory analyses) of simulated MCSs to assist in fabricating a parameterization scheme, calibrating coefficients, and provide independent tests of the efficacy of the parameterization scheme. A cloud-resolving simulation of ordinary cumulonimbi forced by sea breeze fronts has been completed. Analysis of this case and comparison with parameterized convection simulations has resulted in a number of refinements in the scheme. Three three-dimensional, cloud-resolving simulations of MCSs have been completed. Statistical analyses of model-output data are being performed to assist in developing a parameterization scheme of MCSs in general circulation models.

The objectives of the study were: to evaluate the response of grassland ecosystems to atmospheric change at regional and site scales, and to develop multiscaled modeling systems to relate ecological and atmospheric models with different spatial and temporal resolutions. A menu-driven shell was developed to facilitate use of models at different temporal scales and to facilitate exchange information between models at different temporal scales. A detailed ecosystem model predicted that C{sub 3} temperate grasslands wig respond more strongly to elevated CO{sub 2} than temperate C{sub 4} grasslands in the short-term while a large positive N-PP response was predicted for a C{sub 4} Kenyan grassland. Long-term climate change scenarios produced either decreases or increases in Colorado plant productivity (NPP) depending on rainfall, but uniform increases in N-PP were predicted in Kenya. Elevated CO{sub 2} is likely to have little effect on ecosystem carbon storage in Colorado while it will increase carbon storage in Kenya. A synoptic climate classification processor (SCP) was developed to evaluate results of GCM climate sensitivity experiments. Roughly 80% agreement was achieved with manual classifications. Comparison of lx and 2xCO{sub 2} GCM Simulations revealed relatively small differences.

This project addressed two main goals and one much smaller one. The main goals were (1) to improve the significance, reliability and information content in high-resolution NMR (nuclear magnetic resonance) characterization of coal samples and (2) to develop chemically informative NMR imaging techniques for coal. The minor goal was to explore advanced features of dynamic nuclear polarization (DNP) as a technique for coal characterization; this included the development of two DNP probes and the examination of DNP characteristics of various carbonaceous samples, including coals. {sup 13}C NMR advances for coal depended on large-sample MAS devices, employing either cross-polarization (CP) or direct polarization (DP) approaches. CP and DP spin dynamics and their relationships to quantitation and spin counting were elucidated. {sup 1}H NMR studies, based on CRAMPS, dipolar dephasing and saturation with perdeuteropyridine, led to a {sup 1}H NMR-based elucidation of chemical functionality in coal. {sup 1}H and {sup 13}C NMR imaging techniques, based on magic-angle spinning and rotating magnetic field gradients, were developed for introducing chemical shift information (hence, chemical detail) into the spatial imaging of coal. The TREV multiple-pulse sequence was found to be useful in the {sup 1}H CRAMPS imaging of samples like coal.

A fully-parameterized model for the formation and growth of aerosols via gas-to-particle conversion has been developed and tested. A particularly significant contribution is a new method for the prediction of numbers of particles nucleated using information on the vapor source rate, relative humidity, and preexisting aerosol alone, thus eliminating the need to solve a system of coupled ODEs. Preliminary tests indicate substantial reduction in computational costs, but it is recommended that the BIMODAM model be incorporated into a large-scale model of the sulfur cycle in order to more fully test its computational feasibility.

Focus has been mainly on preparation and characterization of triply bridged dinuclear complexes containing a tris-2-2'- bipyridineruthenium chromophore and a second tris-bipyridine metal complex which is to serve as electron donor or acceptor, and of linked RuL[sub 3]-containing D-C-A complexes where D is a phenothiazine donor and A is a diquat type acceptor. (DLC)

Focus has been mainly on preparation and characterization of triply bridged dinuclear complexes containing a tris-2-2`- bipyridineruthenium chromophore and a second tris-bipyridine metal complex which is to serve as electron donor or acceptor, and of linked RuL{sub 3}-containing D-C-A complexes where D is a phenothiazine donor and A is a diquat type acceptor. (DLC)

The report is divided into: vibrational models for surface ethylidenes (on catalyst surfaces); alpha vs beta hydrogen elimination in formation of propene from an osmacyclobutane; mechanism of formation and fragmentation of diosmacyclobutanes; reaction of dienes and allenes with diosmacyclobutanes; structure of Os(CO)[sub 4](C[sub 2]H[sub 4]), an osmacyclopropane; and reaction of [mu]-oxobis [(trifluoromethanesulfanato) (phenyl)iodine(III)] with Group 14 propargyl derivatives and a propargyl ether. 16 refs, figs.

The report is divided into: vibrational models for surface ethylidenes (on catalyst surfaces); alpha vs beta hydrogen elimination in formation of propene from an osmacyclobutane; mechanism of formation and fragmentation of diosmacyclobutanes; reaction of dienes and allenes with diosmacyclobutanes; structure of Os(CO){sub 4}(C{sub 2}H{sub 4}), an osmacyclopropane; and reaction of {mu}-oxobis [(trifluoromethanesulfanato) (phenyl)iodine(III)] with Group 14 propargyl derivatives and a propargyl ether. 16 refs, figs.

This report is divided into 5 sections: Ru[sub 4]/Fe complexes of tetra(4[prime]-methyl-2,2[prime]-bipyridine)porphyrin--catalytic epoxidation of olefins; water oxidation catalysis by doubly linked [mu]-oxo ruthenium complexes; polymer films formed by oxidation of transition metal electrodes into solutions of bisbipyridinealkane ligands; polymer films containing [CpMo([mu]-S)][sub 2]S[sub 2]CHR dinuclear clusters;and conducting polymer films for catalyst incorporation.