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Results for “range decomposition”

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 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Reduction in the concentration of cation vacancies by proper Si-doping in the well layers of high AlN mole fraction Al{sub x}Ga{sub 1–x}N multiple quantum wells grown by metalorganic vapor phase epitaxy

Appropriate-amount Si-doping in the well layers significantly improved the luminescence efficiency of Al{sub 0.68}Ga{sub 0.32}N/Al{sub 0.77}Ga{sub 0.23}N multiple quantum wells. To understand the mechanisms, spatio-time-resolved cathodoluminescence measurements and self-consistent Schrödinger-Poisson calculations were carried out. The increase in the luminescence lifetime at room temperature, which reflects the decrease in the concentration of nonradiative recombination centers (NRCs), was correlated with increased terrace width of Si-doped wells. The results suggest the importance of H{sub 3}SiNH{sub 2} doping-reactant formation that gives rise to enhanced decomposition of NH{sub 3} and provides wetting conditions by surface Si-N bonds, which reduce the total energy and concentration of NRCs composed of cation vacancies.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Humidity Data for 9975 Shipping Packages with Softwood Fiberboard

The 9975 surveillance program is developing a technical basis to support extending the storage period of 9975 packages in K-Area Complex beyond the currently approved 15 years. A key element of this effort is developing a better understanding of degradation of the fiberboard assembly under storage conditions. This degradation is influenced greatly by the moisture content of the fiberboard, which is not well characterized on an individual package basis. Direct measurements of humidity and fiberboard moisture content have been made on two test packages with softwood fiberboard and varying internal heat levels from 0 up to 19W. Comparable measurements with cane fiberboard have been reported previously. With an internal heat load, a temperature gradient in the fiberboard assembly leads to varying relative humidity in the air around the fiberboard. However, the absolute humidity tends to remain approximately constant throughout the package, especially at lower heat loads.

42 ENGINEERING↗
DOE OSTI2019

Modeling anaerobic soil organic carbon decomposition in Arctic polygon tundra: insights into soil geochemical influences on carbon mineralization

Abstract. Rapid warming of Arctic ecosystems exposes soil organic matter (SOM) to accelerated microbial decomposition, potentially leading to increased emissions of carbon dioxide ( CO 2 ) and methane ( CH 4 ) that have a positive feedback on global warming. Current estimates of the magnitude and form of carbon emissions from Earth system models include significant uncertainties, partially due to the oversimplified representation of geochemical constraints on microbial decomposition. Here, we coupled modeling principles developed in different disciplines, including a thermodynamically based microbial growth model for methanogenesis and iron reduction, a pool-based model to represent upstream carbon transformations, and a humic ion-binding model for dynamic pH simulation to build a more versatile carbon decomposition model framework that can be applied to soils under varying redox conditions. This new model framework was parameterized and validated using synthesized anaerobic incubation data from permafrost-affected soils along a gradient of fine-scale thermal and hydrological variabilities across Arctic polygonal tundra. The model accurately simulated anaerobic CO 2 production and its temperature sensitivity using data on labile carbon pools and fermentation rates as model constraints. CH 4 production is strongly influenced by water content, pH, methanogen biomass, and presence of competing electron acceptors, resulting in high variability in its temperature sensitivity. This work provides new insights into the interactions of SOM pools, temperature increase, soil geochemical feedbacks, and resulting CO 2 and CH 4 production. The proposed anaerobic carbon decomposition framework presented here builds a mechanistic link between soil geochemistry and carbon mineralization, making it applicable over a wide range of soils under different environmental settings.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1980

A simple system for helicopter individual-blade-control and its application to gust alleviation

A new, advanced type of active control for helicopters and its application to gust alleviation is described. Each blade is individually controlled in the rotating frame over a wide range of frequencies up to the sixth harmonic of rotor speed. Considerable system simplification is achieved by means of modal decomposition. It is shown both analytically and experimentally that by utilizing a tip-mounted accelerometer as a sensor in the feedback path, significant reductions in blade flapping response to a sinusoidal gust can be achieved at the gust excitation frequency as well as at super- and subharmonics of rotor speed.

Ham, N. D.↗
DOE OSTI2022

Low Forward Voltage III-Nitride Red Micro-Light-Emitting Diodes on a Strain Relaxed Template with an InGaN Decomposition Layer

In this study, III-nitride red micro-light-emitting diodes (µLEDs) with ultralow forward voltage are demonstrated on a strain relaxed template. The forward voltage ranges between 2.00 V and 2.05 V at 20 A/cm 2 for device dimensions from 5 x 5 to 100 x 100 µm 2 . The µLEDs emit at 692 nm at 5 A/cm 2 and 637 nm at 100 A/cm 2 , corresponding to a blueshift of 55 nm due to the screening of the internal electric field in the quantum wells. The maximum external quantum efficiency and wall-plug efficiency of µLEDs are 0.31% and 0.21%, respectively. This suggests that efficient III-nitride red µLEDs can be realized with further material optimizations.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Theoretical and kinetic modeling study of H 2 S pyrolysis

Hydrogen sulfide pyrolysis was investigated theoretically and through chemical kinetic modeling. Reactions on the SHH potential energy surface, primarily S + H 2 (+Ar) ⇌ H 2 S (+ Ar) (R1) and S + H 2 ⇌ SH + H (R6b) were characterized by ab initio calculations. Results for k 1 were in good agreement with experiment, but deviated strongly below 2000 K from values previously used in modeling. Collider efficiencies for H 2 S, S 2 , and N 2 compared to Ar were calculated for R1. Hydrogen sulfide decomposition experiments reported in literature were re-examined in terms of an updated detailed chemical kinetic model. Concentration profiles for the atomic S at high temperature in shock tubes supported the present value of k 1 and served to constrain the rate constants for reaction of S with SH and H 2 S. To explain results from batch and flow reactors, conducted at high H 2 S concentrations in the 900–1400 K range, a very fast rate constant was required for HSS + H ⇌ SH + SH. Under dilute conditions, the gas-phase chemistry was too slow to compete and the decomposition of H 2 S was controlled by loss on the reactor surface.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

The Origin, Succession, and Predicted Metabolism of Bacterial Communities Associated with Leaf Decomposition

Intraspecific variation in plant nutrient and defensive traits can regulate ecosystem-level processes, such as decomposition and transformation of plant carbon and nutrients. Understanding the regulatory mechanisms of ecosystem functions at local scales may facilitate predictions of the resistance and resilience of these functions to change. We evaluated how riverine bacterial community assembly and predicted gene content corresponded to decomposition rates of green leaf inputs from red alder trees into rivers of Washington State, USA. Previously, we documented accelerated decomposition rates for leaves originating from trees growing adjacent to the site of decomposition versus more distant locales, suggesting that microbes have a “home-field advantage” in decomposing local leaves. Here, we identified repeatable stages of bacterial succession, each defined by dominant taxa with predicted gene content associated with metabolic pathways relevant to the leaf characteristics and course of decomposition. “Home” leaves contained bacterial communities with distinct functional capacities to degrade aromatic compounds. Given known spatial variation of alder aromatics, this finding helps explain locally accelerated decomposition. Bacterial decomposer communities adjust to intraspecific variation in leaves at spatial scales of less than a kilometer, providing a mechanism for rapid response to changes in resources such as range shifts among plant genotypes. Such rapid responses among bacterial communities in turn may maintain high rates of carbon and nutrient cycling through aquatic ecosystems.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Simultaneous Thermal Analysis of Anion and Cation Exchange Resins

The decomposition reactions of one anion exchange resin (Bio-Rad AG MP-1) and one cerium-loaded cation exchange resin (DOWEX 50W-X8), both in nitrate form, were analyzed using simultaneous thermal analysis methods. Thermogravimetric analysis, dynamic scanning calorimetry, and evolved gas analysis were deployed in combination to probe the temperature profiles, reaction enthalpies, and off-gases from these resins under process-relevant temperature ranges. Analysis indicates that both resins undergo three clear phases during heating. The first is a dehydration step with prominent off-gassing of water, the second is a decomposition step with evolution of several gaseous species, and lastly is a combustion step with a large release of CO 2 . The temperature at which combustion ends varies slightly between AG MP-1 and DOWEX 50W: combustion completed at ~690°C and ~810°C, respectively. For the DOWEX cation resin, the combustion reaction showed greater sensitivity to the availability of oxygen under the test conditions. Both resins displayed broad exotherms during the combustion step of the decomposition, but the DOWEX cation resin demonstrated a 4.5 times higher specific enthalpy than that of the AG MP-1.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Nonmonotonic-potential description of polarization effects, fusion, and nuclear rainbows in elastic scattering of 6 Li + 12 C at 4.5–600 MeV

The experimental differential cross-section (CS) and analyzing power (AP) data of the 6 Li + 12 C elastic scattering over a wide laboratory energy scale (4.5MeV≤𝐸 lab ≤600MeV) are analyzed within the framework of the optical model (OPM) using nonmonotonic (NM) nucleus–nucleus potentials. The real part of the NM potentials is derived from the Pauli-embodied energy density-functional (EDF) formalism with the sudden approximation. The real part of the noncentral spin-orbit and tensor terms, as well as the imaginary parts, are treated phenomenologically. The effect of the radius of sensitivity on the CS and AP data is found to be more important at lower energies. The diffractive and refractive scattering with Airy structures in the whole angular region of the elastic scattering across the studied energy range is successfully described within the OPM using the NM 6 Li + 12 C potential. The near- and far-side (N and F) decomposition of the total elastic-scattering amplitudes has also been studied using our NM potentials. The evolution of the Airy minima in the angular distributions, coupled with the fitting of the AP data, provides an accurate description of Airy minima of different orders. The OPM calculations with the NM potentials describe exceptionally well the CS, vector analyzing power (VAP), and tensor analyzing power data at 𝐸 lab =9.0,19.24,20,30, and 50MeV. In agreement with our past successful descriptions of CS and the opposite signs of the VAP data for the 6 Li and 7 Li elastic scattering using NM potentials in OPM, the present results appear to provide a better fit, so far, than those obtained from the coupled-channels method. The fusion cross sections of 6 Li + 12 C have been predicted in the energy range (4.5MeV≤𝐸 lab ≤20MeV), fitting the experimental data well in the range 𝐸 lab =2.97–11.77MeV. The EDF potential without any energy dependence and renormalization is also found to describe satisfactorily the experimental CS and AP data at energies up to several hundreds of MeV.

6 ≤ A ≤ 19↗
DOE OSTI2017

Characterization of microstructure and tempering response of conventionally quenched, short- and long-time sub-zero treated PM Vanadis 6 ledeburitic tool steel

Highlights: • Sub-zero treatment refines the microstructural features of Vanadis 6 steel. • Sub-zero treatments foster the precipitation of M{sub 3}C carbides at low temperatures • Transformation of retained austenite is accelerated due to sub-zero treatment. • Elevated hardness of sub-zero treated steel is preserved up to a temperature of 500 °C. • Tempering above 500 °C reduces hardness more significantly due to sub-zero treatment. - Abstract: The microstructure and tempering response of ledeburitic steel Vanadis 6 subjected to sub-zero treatments at a boiling temperature of liquid nitrogen for 4 and 17 h have been examined with reference to conventional heat treatment. The obtained results infer that i) sub-zero treatment induces time-dependent reduction of retained austenite amount, ii) the steel contains considerably enhanced population density of small globular carbides after sub-zero treatments; the population density is directly proportioned to the duration of sub-zero treatment, iii) application of sub-zero treatment results in overall refinement of the microstructure, iv) decomposition of retained austenite is accelerated by sub-zero treatments, v) tempering treatment reduces the population density of small globular carbides, vi) sub-zero treatments modify the precipitation behaviour of carbides; the precipitation of transient M{sub 3}C is accelerated within the low-temperature tempering range, but the precipitation of stable M{sub 7}C{sub 3} carbides is rather suppressed within the normal secondary hardening temperature range, viii) the application of sub-zero treatment leads to complete loss of secondary hardening peak, ix) the overall tempering response of the Vanadis 6 steel is a result of competition between the tempering of the martensite, decomposition of the retained austenite, variations in the small globular carbides count, and precipitation of carbides; higher hardness of sub-zero treated and low-temperature tempered steel can be attributed to lower retained austenite amount, and much higher number of small globular carbides while the loss of secondary hardening peak is explained by much lower contribution of secondary martensitic transformation, suppressed precipitation of special alloy carbides, and reduced number of small globular carbides.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Data and scripts associated with a manuscript modeling microbial regulation of priming effects

This data package is associated with the publication “Modeling Microbial Regulatory Feedback in Organic Matter Decomposition Identifies Copiotrophic Traits as Key Drivers of Positive Priming” published as a preprint on BioRXiv by Ahamed et al. (2026); https://doi.org/10.1101/2024.08.11.607483. The package contains MATLAB scripts and saved simulation outputs used to implement a cybernetic model of microbial regulation during complex organic matter (OM) decomposition governing priming effects. It includes models of (i) single microbial functional groups (copiotrophic or oligotrophic degraders) and (ii) binary consortia composed of degraders and non-degraders with contrasting or common growth traits. Simulation results were generated using Monte Carlo analyses, with randomized key model parameters across a range of environmental mixing fractions of complex and labile OM. The dataset was created to provide a transparent and reusable computational framework for systematically exploring how microbial growth traits, metabolic regulation, and community composition influence OM decomposition dynamics and priming effects. For details on how to navigate data packages generated by this project, see https://data.ess-dive.lbl.gov/portals/PNNLRiverCorridorSFA/About. In addition to a readme, this data package also includes a file-level metadata (FLMD) file that describes each file and a data dictionary (DD) that describes the variable definitions. This package includes: (1) annotated MATLAB code implementing the system of ordinary differential equations and cybernetic control laws; (2) saved output files containing data (e.g., biomass, substrates, enzyme levels, priming metrics); and (3) scripts for processing saved outputs and regenerating figures. Specifically, the data package contains three main MATLAB scripts: runPrimingModel.m, runPlotData.m, and runPlotSuppFigS1.m, along with this readme and supporting documentation. Users should begin with runPrimingModel.m, which contains the annotated code implementing the system of ordinary differential equations and cybernetic control laws. This script runs the Monte Carlo simulations of microbial OM decomposition and allows users to modify microbial trait definitions, adjust parameter distributions, or define new community configurations. Simulation outputs are automatically saved as .mat files in the folder named SavedData, which stores all pre-generated results included in this package. The second script, runPlotData.m, reads files from the SavedData folder and processes them to regenerate the figures presented in the manuscript. The third script, runPlotSuppFigS1.m, specifically generates Figure S1 in the Supplementary Material of the manuscript. The package also includes the aforementioned files in non-proprietary .txt format. If users intend to use them, they should first save the files in their respective .m or .mat formats prior to execution in MATLAB.

Biomass concentration↗
DOE OSTI2024

Efficient Oxidative Decomposition of Jet-Fuel exo -Tetrahydrodicyclopentadiene (JP-10) by Aluminum Nanoparticles in a Catalytic Microreactor: An Online Vacuum Ultraviolet Photoionization Study

The oxidation of gas-phase exo-tetrahydrodicyclopentadiene (JP-10, C 10 H 16 ) over aluminum nanoparticles (AlNP) has been explored between a temperature range of 300 and 1250 K with a novel chemical microreactor. The results are compared with those obtained from chemical microreactor studies of helium-seeded JP-10 and of helium–oxygen-seeded JP-10 without AlNP to gauge the effects of molecular oxygen and AlNP, respectively. Vacuum ultraviolet (VUV) photoionization mass spectrometry reveals that oxidative decomposition of JP-10 in the presence of AlNP is lowered by 350 and 200 K with and without AlNP, respectively, in comparison with pyrolysis of the fuel. Overall, 63 nascent gas-phase products are identified through photoionization efficiency (PIE) curves; these can be categorized as oxygenated molecules and their radicals as well as closed-shell hydrocarbons along with hydrocarbon radicals. Quantitative branching ratios of the products reveal diminishing yields of oxidized species and enhanced branching ratios of hydrocarbon species with the increase in temperature. While in the low-temperature regime (300–1000 K), AlNP solely acts as an efficient heat transfer medium, in the higher-temperature regime (1000–1250 K), chemical reactivity is triggered, facilitating the primary decomposition of the parent JP-10 molecule. Furthermore, this enhanced reactivity of AlNP could plausibly be linked to the exposed reactive surface of the aluminum (Al) core generated upon the rupture of the alumina shell material above the melting point of the metal (Al).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Shock tube/laser absorption measurement of the rate constant of the reaction: H 2 O 2 + CO 2 2OH + CO 2

We address the role of the linear mixing rule in the kinetics of the H 2 O 2 decomposition system by reporting the rate constant for H 2 O 2 + M = 2OH + M (M = Ar and CO 2 ) in the temperature range of 1087-1234 K at low pressures in a mixture of 20% CO 2 in Argon. The reaction rate constant was inferred from H 2 O concentrations monitored by using a laser-absorption spectroscopy-based water diagnostic. To the best of our knowledge, this is the first measurement of the rate constant of this reaction in a mixture to be reported in literature. A significant discrepancy was found between the rate constants derived using the traditional linear mixing rule and the reduced pressure linear mixing rule. Furthermore, this discrepancy can have serious implications on the predictive accuracy of these kinetic models, especially under conditions relevant to the operation of supercritical CO 2 (sCO 2 ) power cycles that rely on oxy-fuel combustion in a working fluid comprised almost entirely of CO 2 .

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2016

Modeling the measured effect of a nitroplasticizer (BDNPA/F) on cookoff of a plastic bonded explosive (PBX 9501)

Here, we have used a modified version of the Sandia Instrumented Thermal Ignition (SITI) experiment to develop a pressure-dependent, five-step ignition model for a plastic bonded explosive (PBX 9501) consisting of 95 wt% octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazoncine (HMX), 2.5 wt% Estane® 5703 (a polyurethane thermoplastic), and 2.5 wt% of a nitroplasticizer (NP): BDNPA/F, a 50/50 wt% eutectic mixture bis(2,2-dinitropropyl)-acetal (BDNPA) and bis(2,2-dinitropropyl)-formal (BDNPF). The five steps include desorption of water, decomposition of the NP to form NO2, reaction of the NO2 with Estane® and HMX, and decomposition of HMX. The model was fit using our experiments and successfully validated with experiments from five other laboratories with scales ranging from about 2 g to more than 2.5 kg of PBX. Our experimental variables included density, confinement, free gas volume, and temperature. We measured internal temperatures, confinement pressure, and ignition time. In some of our experiments, we used a borescope to visually observe the decomposing PBX. Our observations included the endothermic β–δ phase change of the HMX, a small exothermic temperature excursion in low-density unconfined experiments, and runaway ignition. We hypothesize that the temperature excursion in these low density experiments was associated with the NP decomposing exothermically within the PBX sample. This reactant-limited temperature excursion was not observed with our thermocouples in the high-density experiments. For these experiments, we believe the binder diffused to the edges of our high density samples and decomposed next to the highly conductive wall as confirmed by our borescope images.

42 ENGINEERING↗
DOE OSTI2024

Stabilization of reactive rare earth alkyl complexes through mechanistic studies

Rare earth tris(alkyl) complexes such as M(CH 2 SiMe 3 ) 3 (sol) n are widely used as precursors for many compounds and as homogeneous catalysts for alkene polymerization and alkane functionalization. However, the thermal instability of those most conveniently made from the commercially available lithium salt of the neosilyl anion, LiCH 2 SiMe 3 , Li(r), restricts their utility. We present a new range of synthetically useful, more kinetically stable rare earth neosilyl solvates, derived from a full kinetic study of the various possible decomposition mechanisms of 7 known and 12 new solvated rare earth neosilyl complexes M(CH 2 SiMe 3 ) 3 (sol) n M = Sc(III), Y(III), Lu(III), Sm(III), and sol = THF; TMEDA; DMPE; diglyme ((CH 3 ) 2 (OCH 2 CH 2 ) 2 O, G 2 ), triglyme ((CH 3 ) 2 (OCH 2 CH 2 ) 3 O, G 3 ). Surprisingly, simply using higher-denticity donors to sterically disfavor neosilyl γ-H elimination is not effective. While Sc(r) 3 ((CH 3 ) 2 (OCH 2 CH 2 ) 2 O) has a half-life, t 1/2 , of 258.1 h, six times longer than for Sc(r) 3 (C 4 H 8 O) 2 (t 1/2 = 43 h), Lu(r) 3 ((CH 3 ) 2 (OCH 2 CH 2 ) 2 O) and Y(r) 3 ((CH 3 ) 2 (OCH 2 CH 2 ) 2 O) do not show the expected, analogous increased t 1/2 . This is because new decomposition pathways appear for poorly fitting donors. Finally, kinetic studies demonstrate the impact of small, and increasing amounts of LiCl on the kinetics of the reactivity of the smaller alkyls Y(r) 3 (THF) 2 and Lu(r) 3 (THF) 2 ; molecules used in hydrocarbon chemistry and catalysis for fifty years. A new route to pure Y(r) 3 (THF) 2 , which avoids the traditional use of Li(r), is presented.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Beyond the Rigid Lid: Baroclinic Modes in a Structured Atmosphere

Abstract The baroclinic-mode decomposition is a fixture of the tropical-dynamics literature because of its simplicity and apparent usefulness in understanding a wide range of atmospheric phenomena. However, its derivation relies on the assumption that the tropopause is a rigid lid that artificially restricts the vertical propagation of wave energy. This causes tropospheric buoyancy anomalies of a single vertical mode to remain coherent for all time in the absence of dissipation. Here, the authors derive the Green’s functions for these baroclinic modes in a two-dimensional troposphere (or, equivalently, a three-dimensional troposphere with one translational symmetry) that is overlain by a stratosphere. These Green’s functions quantify the propagation and spreading of gravity waves generated by a horizontally localized heating, and they can be used to reconstruct the evolution of any tropospheric heating. For a first-baroclinic two-dimensional right-moving or left-moving gravity wave with a characteristic width of 100 km, its initial horizontal shape becomes unrecognizable after 4 h, at which point its initial amplitude has also been reduced by a factor of 1/π. After this time, the gravity wave assumes a universal shape that widens linearly in time. For gravity waves on a periodic domain the length of Earth’s circumference, it takes only 10 days for the gravity waves to spread their buoyancy throughout the entire domain.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

IDAES-PSE 2.0 Release

The Institute for the Design of Advanced Energy Systems (IDAES) Integrated Platform is a versatile computational environment offering extensive process systems engineering (PSE) capabilities for optimizing the design and operation of complex, interacting technologies and systems. IDAES enables users to efficiently search vast, complex design spaces to discover the lowest cost, most environmentally sustainable solutions while supporting the full process modeling lifecycle, from conceptual design to dynamic optimization and control. The extensible, open platform empowers users to create models of novel processes and rapidly develop custom analyses, workflows, and end-user applications. IDAES-PSE 2.0.0 Release Highlights Removal of deprecated features from IDAES v1 Update to Pyomo v6.5 – this required a number of updates to support the new NL solver writer and to address some changes in Pyomo Creation of new testing suite for backward compatibility, model robustness and verification More general implementation of the Helmholtz EoS. This brings some new features like standard property diagrams, choice of mass or mole basis, and new state variable options Standardizing names in Heat Exchanger models (breaking change from v2.0.0a2): Control Volumes named hot_side and cold_side Ports names hot_side_inlet, hot_side_outlet, cold_side_inlet and cold_side_outlet Config Blocks names hot_side_config and cold_side_config Config arguments for user provided names for each side: hot_side_name and cold_side_name. Updating Keras surrogate tool to use v1.1 of OMLT New prototype API for model initialization (idaes.core.initialization) The new API uses "Model Initializer" objects instead of class methods, allowing for the definition of multiple initialization routines for a single model A number of common, model agnostic initialization routines have also been defined, including initialization from data, block-decomposition and a general hierarchical approach equivalent to the existing method for common unit models New metadata for thermophysical properties – valid_range This can be used to record the range of values over which a property value can be trusted, such as the range of experimental data used to regress parameters A number of new utility functions have been added to check for properties with values outside the valid range and to set bounds based on this metadata Updated construction of balance expressions in Control Volumes to remove unneeded terms In the past, unneeded terms were added as a constant 0 term, however they will now be dropped entirely from the expression This was necessary due to more strict unit checking in the new Pyomo solver writer which no longer ignores 0 terms Updates to metadata for thermophysical properties to better define known properties and units of measurement This results in more strict enforcement of standard naming for thermophysical and reaction properties Users can still define custom properties, but these must be done explicitly using the define_custom_properties() method instead of being implicitly created by add_property() Updated convergence tester utility tool to support definition of benchmark files (JSON format) and comparison of performance to benchmarks Set default iteration limit for IPOPT in IDAES config to 200 iterations Update scaling of example models to work with new Pyomo NL solver writer Improve testing of extensions and examples infrastructure to avoid need for downloading files Updated distillation column to centralize common functionality and remove a number of Pyomo warnings

IDAES↗
DOE OSTI2017

Synthesis and Crystal Structures of Volatile Neptunium(IV) β- Diketonates

Production of certified reference materials in support of domestic nuclear forensics programs require volatile precursors for introduction into electromagnetic isotopic separation instruments. β-diketone chelates of tetravalent actinides are known for their high volatility, but previously developed synthetic approaches require starting material (NpCl 4 ) that is prohibitively difficult and hazardous to prepare. An alternative strategy was developed here that uses controlled potential electrolysis to reduce neptunium to the tetravalent state in submolar concentrations of hydrochloric acid. Four different β-diketone ligands of varying degrees of fluorination were reacted with an aqueous solution of Np 4+ . Products of this reaction were characterized via X-ray diffraction and infrared spectroscopy, and were found to be neutral 8-coordinate complexes that adopt square antiprismatic crystal geometry. Synthesis of Np β-diketonates by this approach circumvents the necessity of using NpCl 4 in tetravalent Np coordination compound synthesis. The volatility of the complexes was assessed using thermogravimetric analysis, where the temperature of sublimation was determined to be in the range of 180° to 205° C. The extent of fluorination did not appreciably alter the sublimation temperature of the complex. Thermal decomposition of these compounds was not observed during sublimation. High volatility and thermal stability of Np β-diketonates make them an ideal candidate for gaseous introduction into isotopic separation instruments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗