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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 847 records · Page 47

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NASA NTRS1991

Application of a two-layer near wall model to fully developed and rotating channel turbulent flows

The two-layer near wall approach in combination with the k-epsilon model was applied to rotating flows. Validation studies show that the conventional length scales have to be modified to account for rotating effects. Guided by the Lam and Bremhorst's low Reynolds number model with the rotation-corrected k-epsilon model, a new set of length scales formulation is proposed. The developments and validations of the current model are reported. A fully elliptic numerical method developed to solve the two-dimensional Reynolds-averaged Navier-Stokes equations is employed for the computational study.

Chen, C. P.↗

NASA NTRS1999

A Numerical Analysis of Heat Transfer and Effectiveness on Film Cooled Turbine Blade Tip Models

A computational study has been performed to predict the distribution of convective heat transfer coefficient on a simulated blade tip with cooling holes. The purpose of the examination was to assess the ability of a three-dimensional Reynolds-averaged Navier-Stokes solver to predict the rate of tip heat transfer and the distribution of cooling effectiveness. To this end, the simulation of tip clearance flow with blowing of Kim and Metzger was used. The agreement of the computed effectiveness with the data was quite good. The agreement with the heat transfer coefficient was not as good but improved away from the cooling holes. Numerical flow visualization showed that the uniformity of wetting of the surface by the film cooling jet is helped by the reverse flow due to edge separation of the main flow.

Ameri, A. A.↗

DOE OSTI2024

Density estimation via measure transport: Outlook for applications in the biological sciences

Abstract One among several advantages of measure transport methods is that they allow or a unified framework for processing and analysis of data distributed according to a wide class of probability measures. Within this context, we present results from computational studies aimed at assessing the potential of measure transport techniques, specifically, the use of triangular transport maps, as part of a workflow intended to support research in the biological sciences. Scenarios characterized by the availability of limited amount of sample data, which are common in domains such as radiation biology, are of particular interest. We find that when estimating a distribution density function given limited amount of sample data, adaptive transport maps are advantageous. In particular, statistics gathered from computing series of adaptive transport maps, trained on a series of randomly chosen subsets of the set of available data samples, leads to uncovering information hidden in the data. As a result, in the radiation biology application considered here, this approach provides a tool for generating hypotheses about gene relationships and their dynamics under radiation exposure.

gene expression data↗

NASA NTRS1992

Computational evaluation of an airfoil with a Gurney flap

A 2D numerical investigation was performed to determine the effect of a Gurney flap on a NACA 4412 airfoil. A Gurney flap is a flat plate on the order of 1 to 3 percent of the airfoil chord length, oriented perpendicular to the airfoil chord line and located at the trailing edge of the airfoil. An incompressible Navier Stokes code, INS2D, was used to calculate the flow field about the airfoil. The fully turbulent results were obtained using the Baldwin-Barth one-equation turbulence model. Gurney flap sizes of 0.5 , 1, 1.25, 1.5, 2, and 3 percent of the airfoil chord were studied. Computational results were compared with experimental results where possible. The numerical solutions show that the Gurney flap increases airfoil lift coefficient with only a slight increase in drag coefficient. Use of a 1.5 percent chord Gurney flap increases the maximum lift coefficient by approximately 0.3 and decreases the angle of attack for a given lift coefficient by more than 3 deg. The numerical solutions exhibit detailed flow structures at the trialing edge and provide a possible explanation for the increased aerodynamic performance.

Jang, Cory S.↗

DOE OSTI2020

Molecular structure determination: Equilibrium structure of pyrimidine (m-C 4 H 4 N 2 ) from rotational spectroscopy (reSE) and high-level ab initio calculation (re) agree within the uncertainty of experimental measurement

The pure rotational spectrum of pyrimidine (m-C 4 H 4 N 2 ), the meta-substituted dinitrogen analog of benzene, has been studied in the millimeter-wave region from 235 GHz to 360 GHz. The rotational spectrum of the ground vibrational state has been assigned and fit to yield accurate rotational and distortion constants. Over 1700 distinct transitions were identified for the normal isotopologue in its ground vibrational state and least-squares fit to a partial sextic S-reduced Hamiltonian. Transitions for all four singly substituted 13 C and 15 N isotopologues were observed at natural abundance and were likewise fit. Deuterium-enriched samples of pyrimidine were synthesized, giving access to all eleven possible deuterium-substituted isotopologues, ten of which were previously unreported. Experimental values of rotational constants and computed values of vibration–rotation interaction constants and electron-mass corrections were used to determine semi-experimental equilibrium structures (r e SE ) of pyrimidine. The r e SE structure obtained using coupled-cluster with single, double, and perturbative triple excitations [CCSD(T)] corrections shows exceptional agreement with the re structure computed at the CCSD(T)/cc-pCV5Z level (≤0.0002 Å in bond distance and ≤0.03° in bond angle). Of the various computational methods examined, CCSD(T)/cc-pCV5Z is the only method for which the computed value of each geometric parameter lies within the statistical experimental uncertainty (2σ) of the corresponding semi-experimental coordinate. The exceptionally high accuracy and precision of the structure determination is a consequence of the large number of isotopologues measured, the precision and extent of the experimental frequency measurements, and the sophisticated theoretical treatment of the effects of vibration–rotation coupling and electron mass. Taken together, these demanding experimental and computational studies establish the capabilities of modern structural analysis for a prototypical monocyclic aromatic compound.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1992

Computation of three-dimensional effects on two dimensional wings

A 2-D numerical investigation was performed to determine the effect of a Gurney flap on a NACA 4412 airfoil. A Gurney flap is a flat plate on the order of 1 to 3 percent of the airfoil chord length, oriented perpendicular to the airfoil chord line and located at the trailing edge of the airfoil. An incompressible Navier Stokes code, INS2D, was used to calculate the flow field about the airfoil. The fully turbulent results were obtained using the Baldwin-Barth one-equation turbulence model. Gurney flap sizes of 0.5, 1, 1.25, 1.5, 2, and 3 percent of the airfoil chord were studied. Computational results were compared with experimental results where possible. The numerical solutions show that the Gurney flap increases airfoil lift coefficient with only a slight increase in drag coefficient. Use of a 1.5 percent chord Gurney flap increases the maximum lift coefficient by approximately 0.3 and decreases the angle of attack for a given lift coefficient by more than 3 degrees. The numerical solutions exhibit detailed flow structures at the trailing edge and provide a possible explanation for the increased aerodynamic performance.

Cummings, Russell M.↗

NASA NTRS1994

Head-on parallel blade-vortex interaction

An experimental and computational study was carried out to investigate the parallel head-on blade-vortex interaction (BVI) and its noise generation mechanism. A shock tube, with an enlarged test section, was used to generate a compressible starting vortex which interacted with a target airfoil. The dual-pulsed holographic interferometry (DPHI) technique and airfoil surface pressure measurements were employed to obtain quantitative flow data during the BVI. A thin-layer Navier-Stokes code (BV12D), with a high-order upwind-biased scheme and a multizonal grid, was also used to simulate numerically the phenomena occurring in the head-on BVI. The detailed structure of a convecting vortex was studied through independent measurements of density and pressure distributions across the vortex center. Results indicate that, in a strong head-on BVI, the opposite pressure peaks are generated on both sides of the leading edge as the vortex approaches. Then, as soon as the vortex passes by the leading edge, the high-pressure peak suddenly moves toward the low-peak-reducing in magnitude as it moves--simultaneously giving rise to the initial sound wave. In both experiment and computation, it is shown that the viscous effect plays a significant role in head-on BVIs.

Lee, Soogab↗

DOE OSTI2025

Water effects on NH 3 -SCR over Cu-based small-pore zeolite catalysts: A review

The selective catalytic reduction (SCR) of NO x with NH 3 as the reductant over small-pore Cu-zeolite catalysts is a leading strategy for controlling emissions from diesel engines and mobile sources. While the hydrothermal stability of Cu-zeolites such as Cu-SSZ-13, Cu-SAPO-34, and Cu-SSZ-39 has been extensively studied, the multifaceted role of water vapor under operating conditions has only recently received systematic attention. Water impacts multiple aspects of SCR catalysis, including NO x conversion, N 2 O formation, Cu ion speciation, redox kinetics, and surface reactions. This review comprehensively summarizes recent advances in understanding the effect of water on NH 3 -SCR over Cu-based catalysts. For Cu-SSZ-13, water vapor induces both inhibitory and promotive effects depending on temperature, Cu loading, and Si/Al ratio by altering NH 3 adsorption, Cu mobility, and redox half-cycle kinetics. Studies have revealed that water can suppress ammonium nitrate formation at low temperatures and enhance nitrate pathways at higher temperatures. Over Cu-SAPO-34, water promotes NO conversion by improving Cu(II) reducibility and strengthening Brønsted acidity. First-principles calculations confirm that water-coordinated Cu species lower O 2 activation barriers. In Cu-SSZ-39, water was found to facilitate Cu reduction, migration, and O 2 activation, resulting in superior water tolerance and unexpected catalytic promotion. Both experimental and computational studies highlight that water vapor exerts complex, catalyst-dependent effects on NH 3 -SCR performance, underscoring the need for tailored catalyst designs that leverage beneficial water interactions while minimizing inhibitory impacts.

Ammonia selective catalytic reduction↗

DOE OSTI2025

Earth-Abundant Manganese Nitride Catalysts for Mild-Condition Ammonia Synthesis

Developing advanced catalytic materials for mild-condition ammonia (NH 3 ) synthesis is essential for improving the energy efficiency of the industrial Haber-Bosch process. Here, in this study, we report a ζ-phase manganese nitride (MnN 0.43 ) catalyst for low-temperature NH 3 synthesis. The as-synthesized MnN 0.43 catalyst is protected by a carbon shell, allowing for the storage and processing of the air-sensitive metal nitride under ambient conditions. After activation in situ, the MnN 0.43 catalyst exhibits high activity for NH 3 synthesis at 250–350 °C, surpassing the conventional noble metal based Ru/MgO catalyst. A combination of kinetic, chemisorption, isotope labeling and computational studies indicate that a nitrogen vacancy-mediated associative mechanism accounts for the catalytic enhancements. Our work highlights the great potential of earth-abundant transition metal nitrides for catalyzing mild-condition NH 3 synthesis.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Transient superconductivity at nano- and meso-scales

High-T c superconductivity is surpassed by few, if any, other unsolved problems in contemporary physics in terms of its richness, complexity, impact on other fields, and potential technological importance in energy applications. Recent discoveries reveal that the highest transition temperatures emerge under extraordinary experimental conditions such as the strong perturbation of a single atomic layer material by the underlying substrate, application of ~200 GPa pressure or ~MV/cm static electric fields, or irradiation by intense femtosecond optical fields. Research in superconductivity under extreme experimental conditions is challenging and requires the development of novel experimental methods and new theoretical tools suitable to tackle the problem. Our team has approached the challenges of transient superconductivity under intense optical fields by rethinking the types of experimental observables that are best suited to elucidate the physics of light-induced effects. This exercise has identified the need for: i) ultra-fast spatio-temporal probes enabling access to plasmonic properties and also nano-scale inhomogeneities that are ubiquitous in unconventional superconductors; ii) meso-scale structures and hybrid meta-surfaces imperative for strong enhancement of optical fields and iii) theoretical approaches suitable to explain and predict the response of superconductors under ultra-fast photo-excitation. Co-PIs have already made major advances with developing capabilities i)-iii). Therefore, our team is poised to make significant progress in transient superconductivity by exploring novel spatio-temporal effects that currently remain unattainable. Co-investigators will search for light-induced superconductivity in the high-T c cuprates to build upon spectacular recent results still lacking independent confirmations. Novel data acquisition methods combined with nano-plasmonic imaging will allow our team to test the hypothesis of photo-induced superconducting pairing. Spatio-temporal experiments will provide insights into the interplay between superconductivity and competing orders in the cuprates. Co-PIs will also investigate strong light-matter interaction and superconductivity in FeSe monolayers. Finally, we will study spatio-temporal electrodynamics of planar Josephson junctions. This latter direction will allow our team to thoroughly characterize one of the most fundamental examples of inhomogeneity in all of unconventional superconductivity. The proposed experiments in combination with theoretical analysis will provide information that is difficult to obtain using alternative methods. Basov and Averitt will carry out pump-probe spectroscopy and nano-imaging experiments. Averitt and Hone will design and fabricate state-of-the-art meta-surfaces. Theoretical and computational studies of ultrafast transient phenomena will be carried out by Millis and Fogler. Modeling of time-resolved nano-optical effects will be done by Fogler. The bulk of the requested budget will be used to support graduate students at Columbia & UCSD that will be co-supervised by co-PIs. The proposed program is transformative, since it will enable an entire suite of experiments previously either impossible or technically implausible. It will deliver critically important insights not only into mechanisms of unconventional superconductivity but also to many other correlated quantum materials.

36 MATERIALS SCIENCE↗

NASA NTRS1993

Interpretation of waverider performance data using computational fluid dynamics

A computational study was conducted to better understand experimental results obtained from wind tunnel tests of a Mach 4 waverider model and a comparative reference configuration. The experimental results showed that the performance of the reference configuration was slightly better than that of the waverider model. These results contradict waverider design theory, which suggests that a waverider optimized for maximum lift-to-drag should provide better performance than any other non-waverider configuration at a given design point, especially at hypersonic speeds. The computational results showed that the predicted surface pressure values and the integrated lift and drag coefficients from the pressure distributions were much lower for the reference model than for the flat-top model, due to the reference model bottom surface having a slight expansion. The lift-to-drag ratios for the flat-top model were higher due to a relatively low drag for the same amount of lift. These results indicate that the performance advantage of the reference model was due to the shape of the bottom surface and not due to the flat top surface. The results also showed that the reference model exhibited the same shock attachment characteristics as the waverider because the planform shapes were identical. CFD predictions show that the planform shape gives the waverider an advantage in performance over conventional hypersonic vehicles and that altering the bottom surface of a waverider does not cause significant performance degradation.

Cockrell, Charles E., Jr.↗

NASA NTRS2004

Experimental and Computational Evaluation of Flush-Mounted, S-Duct Inlets

A new high Reynolds number test capability for boundary layer ingesting inlets has been developed for the NASA Langley Research Center 0.3-Meter Transonic Cryogenic Tunnel. Using this new capability. an experimental investigation of four S-duct inlet configurations was conducted. A computational study of one of the inlets was also conducted using a Navier-Stokes solver. The objectives of this investigation were to: 1) develop a new high Reynolds number inlet test capability for flush-mounted inlets; 2) provide a database for CFD tool validation; 3) evaluate the performance of S-duct inlets with large amounts of boundary layer ingestion; and 4) provide a baseline inlet for future inlet flow-control studies. Tests were conducted at Mach numbers from 0.25 to 0.83. Reynolds numbers (based on duct exit diameter) from 5.1 million to a full-scale value of 13.9 million, and inlet mass-flow ratios from 0.39 to 1.58 depending on Mach number. Results of the experimental study indicate that inlet pressure recovery generally decreased and inlet distortion generally increased with increasing Mach number. Except at low Mach numbers, increasing inlet mass-flow increased pressure recovery and increased distortion. Increasing the amount of boundary layer ingestion or ingesting a boundary layer with a distorted profile decreased pressure recovery and increased distortion. Finally, increasing Reynolds number had almost no effect on inlet distortion but increased inlet recovery by about one-half percent at a Mach number near cruise. The computational results captured the inlet pressure recovery and distortion trends with Mach number and inlet mass-flow well: the reversal of the pressure recovery trend with increasing inlet mass-flow at low and high Mach numbers was predicted by CFD. However, CFD results were generally more pessimistic (larger losses) than measured experimentally.

Berrier, Bobby L.↗

NASA NTRS1993

Interpretation of Waverider Performance Data Using Computational Fluid Dynamics

Cockrell, Charles E., Jr.↗

NASA NTRS2018

Nozzle Plume/Shock Interaction Experimental and Computational Sonic Boom Analyses from the NASA Ames 9- by 7-Foot Supersonic Wind Tunnel

A wind tunnel test and a computational study were conducted to investigate the complex interactions between a supersonic nozzle plume and shock waves of differing strengths generated from various aft surfaces typical of supersonic aircraft. These analytically-defined aft surfaces were representative of horizontal tails of various sizes, and an aft deck. CFD simulations of many proposed model configurations allowed for assessments of the detailed flow interactions of components in close proximity to the nozzle, as well as assessments of the nozzle jet flow itself. The evaluation of the computational results for many candidate configurations guided the design of model components. The interactions of the waveforms from these surfaces with the jet exhaust plume can have significant adverse effects on the loudness of the sonic boom if the surfaces are not carefully integrated into an aircraft design. The greatest discrepancy in estimating sonic boom loudness for low-boom flight vehicles is currently in predicting the signatures from the aft part of an aircraft, including the interactions with the plume flow. The objectives of this test were to gain a better understanding of these interactions, and to provide a detailed experimental database from multiple sources for use as validation cases for CFD tool development. The subject test was run in the NASA Ames 9- by 7-Ft Supersonic Wind Tunnel in February 2016 at Mach numbers of 1.6 and 2.0, and was funded by the NASA Commercial Supersonics Technology (CST) Project. The nozzle flow was provided by high-pressure air (HPA) pumped through the model, and pressure signature data were acquired with the NASA 14-inch sonic boom pressure rail. The rail measured the locations of the shocks and expansions at various distances and off-track angles from the model. This enabled the impact of the nozzle plume/shock interactions on the near- and mid-field sonic boom pressure waveforms to be quantified. Schlieren images of the flow field around and behind the model were obtained with an RBOS (Retroreflective Background-Oriented Schlieren) technique to determine the origins of the shock and expansion waves, to identify the shape and boundaries of the plume, and to determine the changes in incoming and exiting waveforms within the plume. A total pressure rake was positioned closely behind the model nozzle in order to measure the total pressure profiles of the flow above, within, and below the nozzle exhaust. Model angles and positions in the tunnel were measured by photogrammetry using two cameras since the lack of a model force balance prevented the measurement of model deflections under load.Navier-Stokes computations using two different CFD codes were compared to the experimental sonic boom pressure signature data, and the rake total pressure data in the plume. A computational schlieren technique was used to compare the computed flow field with the RBOS images. The computational results were also used to complement the test data with flow field quantities that could not be measured, such as Mach number and pressure distributions to distinguish shock waves and expansion waves.

sonic boom↗

DOE OSTI2023

The role of stiffness in training and generalization of ResNets

Neural ordinary differential equations (NODEs) have recently regained popularity as large-depth limits of a large class of neural networks. In particular, residual neural networks (ResNets) are equivalent to an explicit Euler discretization of an underlying NODE, where the transition from one layer to the next is one time step of the discretization. The relationship between continuous and discrete neural networks has been of particular interest. Notably, analysis from the ordinary differential equation viewpoint can potentially lead to new insights for understanding the behavior of neural networks in general. In this work, we take inspiration from differential equations to define the concept of stiffness for a ResNet via the interpretation of a ResNet as the discretization of a NODE. Here, we then examine the effects of stiffness on the ability of a ResNet to generalize, via computational studies on example problems coming from climate and chemistry models. We find that penalizing stiffness does have a unique regularizing effect, but we see no benefit to penalizing stiffness over L 2 regularization (penalization of network parameter norms) in terms of predictive performance.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

Concerted proton–electron transfer reactions of manganese–hydroxo and manganese–oxo complexes

The enzymes manganese superoxide dismutase and manganese lipoxygenase use MnIII–hydroxo centres to mediate proton-coupled electron transfer (PCET) reactions with substrate. As manganese is earth-abundant and inexpensive, manganese catalysts are of interest for synthetic applications. Recent years have seen exciting reports of enantioselective C–H bond oxidation by Mn catalysts supported by aminopyridyl ligands. Such catalysts offer economic and environmentally-friendly alternatives to conventional reagents and catalysts. Mechanistic studies of synthetic catalysts highlight the role of Mn–oxo motifs in attacking substrate C–H bonds, presumably by a concerted proton–electron transfer (CPET) step. (CPET is a sub-class of PCET, where the proton and electron are transferred in the same step.) Knowledge of geometric and electronic influences for CPET reactions of Mn–hydroxo and Mn–oxo adducts enhances our understanding of biological and synthetic manganese centers and informs the design of new catalysts. In this Feature article, we describe kinetic, spectroscopic, and computational studies of MnIII–hydroxo and MnIV–oxo complexes that provide insight into the basis for the CPET reactivity of these species. Systematic perturbations of the ligand environment around MnIII–hydroxo and MnIV–oxo motifs permit elucidation of structure–activity relationships. For MnIII–hydroxo centers, electron-deficient ligands enhance oxidative reactivity. However, ligand perturbations have competing consequences, as changes in the MnIII/II potential, which represents the electron-transfer component for CPET, is offset by compensating changes in the pKa of the MnII–aqua product, which represents the proton-transfer component for CPET. For MnIV–oxo systems, a multi-state reactivity model inspired the development of significantly more reactive complexes. Weakened equatorial donation to the MnIV–oxo unit results in large rate enhancements for C–H bond oxidation and oxygen-atom transfer reactions. These results demonstrate that the local coordination environment can be rationally changed to enhance reactivity of MnIII–hydroxo and MnIV–oxo adducts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Single-Walled Carbon Nanotubes with Confined Chalcogens as the Catalysts and Electrodes for Oxygen Reduction Reaction in Fuel Cells

The goal of this project is to synthesize and characterize a new non-metal electro-catalyst for oxygen reduction reaction (ORR) for fuel cell applications. The intended catalyst is a composite material composed of sulfur chains encapsulated in narrow diameter single-walled carbon nanotubes (S@SWNTs). S@SWNTs were successfully synthesized through sulfur vapor infusion method, and validated with Raman spectroscopy. However, the electrochemical analysis on the ORR catalytic activity of S@SWNTs indicated that it had low ORR catalytic activity. Our theoretical study based on density functional theory (DFT) revealed that the poor oxygen adsorption (low binding energy) on the surface of S@SWNTs was the bottleneck of the entire catalytic reaction. The focus of the project was subsequently pivoted to the development of a new non-noble metal ORR catalyst that could provide durability in acidic electrolyte. The hypothesis was to encapsulate small iron (Fe) clusters in SWNTs (Fe@SWNTs) can provide ORR electro-catalytic activity and long durability in acidic environment. DFT-based computational studies were carried out to explore the feasibility of the Fe@SWNTs catalyst. The theoretical study indicated that Fe@SWNTs indeed could catalyze the ORR with lower theoretical overpotential than platinum (Pt). However, its weaker bonding energy with oxygen was the bottleneck of the overall reaction. On the other hand, Fe clusters (composed of 7 Fe atoms) encapsulated in nitrogen-doped SWNTs (Fe 7 @N 4 WSNTs) showed proper oxygen adsorption by the Fe cluster and low theoretical overpotential of ORR. Comparing to the Fe single atom catalyst on N-doped SWNTs (Fe-N 4 SWNTs), which is one the best non-noble metal ORR catalysts reported in the literature, the Fe 7 @N 4 WSNTs showed lower overpotential and better resistance to acidic environment. Fe encapsulated N-doped SWNTs were synthesized with ferrocene as the Fe precursors through vapor infusion method, and experimental validate is underway. This study theoretically demonstrated the feasibility of a new type of non-noble metal electro-catalyst for ORR that could have high catalytic activity and long durability.

08 HYDROGEN↗

DOE OSTI2024

Radiation‐Induced Defects in Uranyl Trinitrate Solids

Abstract Actinides are inherently radioactive; thus, ionizing radiation is emitted by these elements can have profound effects on its surrounding chemical environment through the formation of free radical species. While previous work has noted that the presence of free radicals in the system impacts the redox state of the actinides, there is little atomistic understanding of how these metal cations interact with free radicals. Herein, we explore the effects of radiation (UV and γ) on three U(VI) trinitrate complexes, M[UO 2 (NO 3 ) 3 ] (where M=K + , Rb + , Cs + ), and their respective nitrate salts in the solid state via electron paramagnetic resonance (EPR) and Raman spectroscopy paired with Density Functional Theory (DFT) methods. We find that the alkali salts form nitrate radicals under UV and γ irradiation, but also note the presence of additional degradation products. M[UO 2 (NO 3 ) 3 ] solids also form nitrate radicals and additional DFT calculations indicate the species corresponds to a change from the bidentate bound nitrate anion into a monodentate NO 3 • radical. Computational studies also highlight the need to include the second sphere coordination environment around the [UO 2 (NO 3 ) 3 ] 0,1 species to gain agreement between the experimental and predicted EPR signatures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗