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.

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.

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.

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.

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.

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 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.

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.