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Results for “Conditional rate functions”

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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Degrees of Rate Control at Non(pseudo)steady-State Conditions

The degrees of rate control enable identification of rate-controlling transition states and species during (pseudo-)steady-state reaction. We demonstrate a method for identifying rate-controlling transition states and species at non-(pseudo-)steady-state conditions through modification of the definitions for degrees of rate control and sensitivities by superimposing the condition that time constants of the analytical rate function are kept constant when taking the partial derivatives of rate with respect to the rate constants/free energies. In conclusion, the utility of transient degrees of rate control is demonstrated for catalytic reaction networks to rationalize features of the transient rate including extrema and discontinuities.

42 ENGINEERING↗
DOE OSTI2017

Galaxy Evolution in the Radio Band: The Role of Star-forming Galaxies and Active Galactic Nuclei

We investigate the astrophysics of radio-emitting star-forming galaxies and active galactic nuclei (AGNs) and elucidate their statistical properties in the radio band, including luminosity functions, redshift distributions, and number counts at sub-mJy flux levels, which will be crucially probed by next-generation radio continuum surveys. Specifically, we exploit the model-independent approach by Mancuso et al. to compute the star formation rate functions, the AGN duty cycles, and the conditional probability of a star-forming galaxy to host an AGN with given bolometric luminosity. Coupling these ingredients with the radio emission properties associated with star formation and nuclear activity, we compute relevant statistics at different radio frequencies and disentangle the relative contribution of star-forming galaxies and AGNs in different radio luminosity, radio flux, and redshift ranges. Finally, we highlight that radio-emitting star-forming galaxies and AGNs are expected to host supermassive black holes accreting with different Eddington ratio distributions and to occupy different loci in the galaxy main-sequence diagrams. These specific predictions are consistent with current data sets but need to be tested with larger statistics via future radio data with multiband coverage on wide areas, as will become routinely achievable with the advent of the Square Kilometre Array and its precursors.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

FY2017 ILAW Glass Corrosion Testing with the Single-Pass Flow-Through Method

The inventory of immobilized low-activity waste (ILAW) produced at the Hanford Tank Waste Treatment and Immobilization Plant (WTP) will be disposed of at the near-surface, on-site Integrated Disposal Facility (IDF). When groundwater comes into contact with the waste form, the glass will corrode and radionuclides will be released into the near-field environment. Because the release of the radionuclides is dependent on the dissolution rate of the glass, it is important that the performance assessment (PA) model accounts for the dissolution rate of the glass as a function of various conditions. To accomplish this, an IDF PA glass dissolution model based on Transition State Theory (TST) can be employed. The model is able to account for changes in temperature, exposed surface area, and pH of the contacting solution as well as the effect of silicon solution concentrations, specifically the activity of orthosilicic acid (H4SiO4), whose concentration is directly linked to the glass dissolution rate. In addition, the IDF PA model accounts for the ion exchange process. The effect of temperature, pH, H4SiO4 activity, and the rate of ion exchange can be parameterized and implemented directly into the PA rate model. The rate model parameters are derived from laboratory tests with the single-pass flow-through (SPFT) method. The provided data can be used by glass researchers to further the understanding of ILAW glass behavior, by IDF PA modelers to use the rate model parameters in PA modeling efforts, and by Department of Energy (DOE) contractors and decision makers as they assess the IDF PA program.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2017

FY2016 ILAW Glass Corrosion Testing with the Single-Pass Flow-Through Method

The inventory of immobilized low-activity waste (ILAW) produced at the Hanford Tank Waste Treatment and Immobilization Plant (WTP) will be disposed of at the near-surface, on-site Integrated Disposal Facility (IDF). When groundwater comes into contact with the waste form, the glass will corrode and radionuclides will be released into the near-field environment. Because the release of the radionuclides is dependent on the dissolution rate of the glass, it is important that the performance assessment (PA) model accounts for the dissolution rate of the glass as a function of various chemical conditions. To accomplish this, an IDF PA model based on Transition State Theory (TST) can be employed. The model is able to account for changes in temperature, exposed surface area, and pH of the contacting solution as well as the effect of silicon concentrations in solution, specifically the activity of orthosilicic acid (H4SiO4), whose concentration is directly linked to the glass dissolution rate. In addition, the IDF PA model accounts for the alkali-ion exchange process as sodium is leached from the glass and into solution. The effect of temperature, pH, H4SiO4 activity, and the rate of ion-exchange can be parameterized and implemented directly into the PA rate law model. The rate law parameters are derived from laboratory tests with the single-pass flow-through (SPFT) method. To date, rate law parameters have been determined for seven ILAW glass compositions, thus additional rate law parameters on a wider range of compositions will supplement the existing body of data for PA maintenance activities. The data provided in this report can be used by ILAW glass scientists to further the understanding of ILAW glass behavior, by IDF PA modelers to use the rate law parameters in PA modeling efforts, and by Department of Energy (DOE) contractors and decision makers as they assess the IDF PA program.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2024

Inverse bremsstrahlung absorption rate for super-Gaussian electron distribution functions including plasma screening

Here we provide analytic expressions for the effective Coulomb logarithm for inverse bremsstrahlung absorption which predict significant corrections to the Langdon effect and overall absorption rate compared to previous estimates. The calculation of the collisional absorption rate of laser energy in a plasma by the inverse bremsstrahlung mechanism usually makes the approximation of a constant Coulomb logarithm. We dispense with this approximation and instead take into account the velocity dependence of the Coulomb logarithm, leading to a more accurate expression for the absorption rate valid in both classical and quantum conditions. In contrast to previous work, the laser intensity enters into the Coulomb logarithm. In most laser-plasma interactions the electron distribution function is super-Gaussian [Langdon, Phys. Rev. Lett. 44, 575 (1980)], and we find the absorption rate under these conditions is increased by as much as ≈ 30% compared to previous estimates at low density. In many cases of interest the correction to Langdon's predicted reduction in absorption is large; for example at Z = 6 and Te = 400 eV the Langdon prediction for the absorption is in error by a factor of ≈ 2. However, we also account for the additional effect of plasma screening, which predicts a reduction in absorption by a similar amount (up to ≈ 30%). These two effects compete to determine the overall absorption, which may be increased or decreased, depending on the conditions. The corrections can be incorporated into radiation-hydrodynamics simulation codes by replacing the familiar Coulomb logarithm with an analytic expression which depends on the super-Gaussian order “M” and the screening length.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Plant-Nitrifier Interactions in Topsoil and Subsoil

Plants can influence soil microbes through resource acquisition and interference competition, with consequences for ecosystem function such as nitrification. However, how plants alter soil conditions to influence nitrifiers and nitrification rates remains poorly understood, especially in the subsoil. Here, coupling the 15N isotopic pool dilution technique, high throughput sequencing and in situ soil O2 monitoring, we investigated how a deep-rooted perennial grass, miscanthus, versus an adjacent shallow-rooted turfgrass reference shapes nitrifier assembly and function along 1 m soil profiles. In topsoil, the suppression of ammonia (NH3) oxidizing archaea (AOA) and gross nitrification rates in miscanthus relative to the reference likely resulted from nitrifiers being outcompeted by plant roots and heterotrophic bacteria for ammonium (NH4+). The stronger tripartite competition under miscanthus may have been caused in part by the lower soil organic matter (SOM) content, which supported lower gross nitrogen (N) mineralization, the major soil process that produces NH4+. In contrast, below 10 cm soil depth, significantly greater gross nitrification rates were observed in miscanthus compared to the reference. This was likely driven by the significantly lower oxygen (O2) in miscanthus than reference subsoil, which selected against aerobic heterotrophic bacteria but in favor of AOA. Overall, we found that plants can regulate AOA community structure and function through different mechanisms in topsoil and subsoil, with suppression of nitrification in topsoil and enhancement of nitrification in subsoil.

Field Data↗
DOE OSTI2016

Stochastic Games for Continuous-Time Jump Processes Under Finite-Horizon Payoff Criterion

In this paper we study two-person nonzero-sum games for continuous-time jump processes with the randomized history-dependent strategies under the finite-horizon payoff criterion. The state space is countable, and the transition rates and payoff functions are allowed to be unbounded from above and from below. Under the suitable conditions, we introduce a new topology for the set of all randomized Markov multi-strategies and establish its compactness and metrizability. Then by constructing the approximating sequences of the transition rates and payoff functions, we show that the optimal value function for each player is a unique solution to the corresponding optimality equation and obtain the existence of a randomized Markov Nash equilibrium. Furthermore, we illustrate the applications of our main results with a controlled birth and death system.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Extensive gene content variation in the Brachypodium distachyon pan-genome correlates with population structure

While prokaryotic pan-genomes have been shown to contain many more genes than any individual organism, the prevalence and functional significance of differentially present genes in eukaryotes remains poorly understood. Whole-genome de novo assembly and annotation of 54 lines of the grass Brachypodium distachyon yield a pan-genome containing nearly twice the number of genes found in any individual genome. Genes present in all lines are enriched for essential biological functions, while genes present in only some lines are enriched for conditionally beneficial functions (e.g., defense and development), display faster evolutionary rates, lie closer to transposable elements and are less likely to be syntenic with orthologous genes in other grasses. Our data suggest that differentially present genes contribute substantially to phenotypic variation within a eukaryote species, these genes have a major influence in population genetics, and transposable elements play a key role in pan-genome evolution.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Helium metastable density determination in the COST reference source by absolutely calibrated optical emission spectroscopy

Helium metastable densities in the COST Reference Microplasma Jet are estimated for a variety of He/N2 admixtures and dissipated powers by applying a collisional-radiative model to absolutely calibrated optical emission spectroscopy measurements. This is accomplished by delineating the excitation mechanisms that result in the N2(C–B) and N2+(B–X) emission bands, the latter of which is strongly coupled to the presence of helium metastables. A number of other plasma parameters are established and discussed for each operating condition including the electron energy distribution function, reduced electric field, rate constants, and electron density. With these parameters, the reaction rates for the primary ionization pathways are also calculated, emphasizing the importance of helium metastables for discharge sustainment. Good agreement with the existing literature is found for most plasma parameters and for helium metastable densities, in particular. A clear [N2]−1 relationship between the nitrogen concentration and density of helium metastables is demonstrated, as has been identified in previous studies in analogous atmospheric pressure plasma jets. This validates the efficacy of this optical technique for determining helium metastable densities and establishes it as a viable, and in many cases, more accessible alternative to other means of quantifying helium metastables in low-temperature plasmas.

Physics↗
DOE OSTI2017

Reduced-Order Model for Leakage Through an Open Wellbore from the Reservoir due to Carbon Dioxide Injection

Potential CO 2 leakage through existing open wellbores is one of the most significant hazards that need to be addressed in geologic carbon sequestration (GCS) projects. In the framework of the National Risk Assessment Partnership (NRAP) which requires fast computations for uncertainty analysis, rigorous simulation of the coupled wellbore-reservoir system is not practical. We have developed a 7,200-point look-up table reduced-order model (ROM) for estimating the potential leakage rate up open wellbores in response to CO 2 injection nearby. The ROM is based on coupled simulations using T2Well/ECO2H which was run repeatedly for representative conditions relevant to NRAP to create a look-up table response-surface ROM. The ROM applies to a wellbore that fully penetrates a 20-m thick reservoir that is used for CO 2 storage. The radially symmetric reservoir is assumed to have initially uniform pressure, temperature, gas saturation, and brine salinity, and it is assumed these conditions are held constant at the far-field boundary (100 m away from the wellbore). In such a system, the leakage can quickly reach quasi-steady state. The ROM table can be used to estimate both the free-phase CO 2 and brine leakage rates through an open well as a function of wellbore and reservoir conditions. Results show that injection-induced pressure and reservoir gas saturation play important roles in controlling leakage. Caution must be used in the application of this ROM because well leakage is formally transient and the ROM lookup table was populated using quasi-steady simulation output after 1000 time steps which may correspond to different physical times for the various parameter combinations of the coupled wellbore-reservoir system.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2016

Rate Theory Modeling and Simulation of Silicide Fuel at LWR Conditions

As a promising candidate for the accident tolerant fuel (ATF) used in light water reactors (LWRs), the fuel performance of uranium silicide (U 3 Si 2 ) at LWR conditions needs to be well understood. In this report, rate theory model was developed based on existing experimental data and density functional theory (DFT) calculations so as to predict the fission gas behavior in U 3 Si 2 at LWR conditions. The fission gas behavior of U 3 Si 2 can be divided into three temperature regimes. During steady-state operation, the majority of the fission gas stays in intragranular bubbles, whereas the dominance of intergranular bubbles and fission gas release only occurs beyond 1000 K. The steady-state rate theory model was also used as reference to establish a gaseous swelling correlation of U 3 Si 2 for the BISON code. Meanwhile, the overpressurized bubble model was also developed so that the fission gas behavior at LOCA can be simulated. LOCA simulation showed that intragranular bubbles are still dominant after a 70 second LOCA, resulting in a controllable gaseous swelling. The fission gas behavior of U 3 Si 2 at LWR conditions is benign according to the rate theory prediction at both steady-state and LOCA conditions, which provides important references to the qualification of U 3 Si 2 as a LWR fuel material with excellent fuel performance and enhanced accident tolerance.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2017

Experimental and Computational Interrogation of Fast SCR Mechanism and Active Sites on H-Form SSZ-13

Experiment and density functional theory (DFT) models are combined to develop a unified, quantitative model of the mechanism and kinetics of fast selective catalytic reduction (SCR) of NO/NO2 mixtures over H-SSZ-13 zeolite. Rates, rate orders, and apparent activation energies collected under differential conditions reveal two distinct kinetic regimes. First-principles thermodynamics simulations are used to determine the relative coverages of free Brønsted sites, chemisorbed NH4+ and physisorbed NH3 as a function of reaction conditions. First-principles metadynamics calculations show that all three sites can contribute to the rate-limiting N-N bond forming step in fast SCR. The results are used to parameterize a kinetic model that encompasses the full range of reaction conditions and recovers observed rate orders and apparent activation energies. Observed kinetic regimes are related to changes in most-abundant surface intermediates. Financial support was provided by the National Science Foundation GAOLI program under award number 1258690-CBET. We thank the Center for Research Computing at Notre

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Stability Analysis of Parameter Varying Genetic Toggle Switches Using Koopman Operators

The genetic toggle switch is a well known model in synthetic biology that represents the dynamic interactions between two genes that repress each other. The mathematical models for the genetic toggle switch that currently exist have been useful in describing circuit dynamics in rapidly dividing cells, assuming fixed or time-invariant kinetic rates. There is a growing interest in being able to model and extend synthetic biological function for growth conditions such as stationary phase or during nutrient starvation. As cells transition from one growth phase to another, kinetic rates become time-varying parameters. In this paper, we propose a novel class of parameter varying nonlinear models that can be used to describe the dynamics of genetic circuits, including the toggle switch, as they transition from different phases of growth. We show that there exists unique solutions for this class of systems, as well as for a class of systems that incorporates the microbial phenomena of quorum sensing. Further, we show that the domain of these systems, which is the positive orthant, is positively invariant. We also showcase a theoretical control strategy for these systems that would grant asymptotic monostability of a desired fixed point. We then take the general form of these systems and analyze their stability properties through the framework of time-varying Koopman operator theory. A necessary condition for asymptotic stability is also provided as well as a sufficient condition for instability. A Koopman control strategy for the system is also proposed, as well as an analogous discrete time-varying Koopman framework for applications with regularly sampled measurements.

Harrison, Jamiree (ORCID:0000000265351579)↗
DOE OSTI2016

SU-F-T-301: Planar Dose Pass Rate Inflation Due to the MapCHECK Measurement Uncertainty Function

Purpose: To quantify the effect of the Measurement Uncertainty function on planar dosimetry pass rates, as analyzed with Sun Nuclear Corporation analytic software (“MapCHECK” or “SNC Patient”). This optional function is toggled on by default upon software installation, and automatically increases the user-defined dose percent difference (%Diff) tolerance for each planar dose comparison. Methods: Dose planes from 109 IMRT fields and 40 VMAT arcs were measured with the MapCHECK 2 diode array, and compared to calculated planes from a commercial treatment planning system. Pass rates were calculated within the SNC analytic software using varying calculation parameters, including Measurement Uncertainty on and off. By varying the %Diff criterion for each dose comparison performed with Measurement Uncertainty turned off, an effective %Diff criterion was defined for each field/arc corresponding to the pass rate achieved with MapCHECK Uncertainty turned on. Results: For 3%/3mm analysis, the Measurement Uncertainty function increases the user-defined %Diff by 0.8–1.1% average, depending on plan type and calculation technique, for an average pass rate increase of 1.0–3.5% (maximum +8.7%). For 2%, 2 mm analysis, the Measurement Uncertainty function increases the user-defined %Diff by 0.7–1.2% average, for an average pass rate increase of 3.5–8.1% (maximum +14.2%). The largest increases in pass rate are generally seen with poorly-matched planar dose comparisons; the MapCHECK Uncertainty effect is markedly smaller as pass rates approach 100%. Conclusion: The Measurement Uncertainty function may substantially inflate planar dose comparison pass rates for typical IMRT and VMAT planes. The types of uncertainties incorporated into the function (and their associated quantitative estimates) as described in the software user’s manual may not accurately estimate realistic measurement uncertainty for the user’s measurement conditions. Pass rates listed in published reports or otherwise compared to the results of other users or vendors should clearly indicate whether the Measurement Uncertainty function is used.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2017

Real-time Recovery Efficiencies and Performance of the Palomar Transient Factory's Transient Discovery Pipeline

In this paper, we present the transient source detection efficiencies of the Palomar Transient Factory (PTF), parameterizing the number of transients that PTF found versus the number of similar transients that occurred over the same period in the survey search area but were missed. PTF was an optical sky survey carried out with the Palomar 48 inch telescope over 2009–2012, observing more than 8000 square degrees of sky with cadences of between one and five days, locating around 50,000 non-moving transient sources, and spectroscopically confirming around 1900 supernovae. We assess the effectiveness with which PTF detected transient sources, by inserting $\simeq 7$ million artificial point sources into real PTF data. We then study the efficiency with which the PTF real-time pipeline recovered these sources as a function of the source magnitude, host galaxy surface brightness, and various observing conditions (using proxies for seeing, sky brightness, and transparency). The product of this study is a multi-dimensional recovery efficiency grid appropriate for the range of observing conditions that PTF experienced and that can then be used for studies of the rates, environments, and luminosity functions of different transient types using detailed Monte Carlo simulations. Finally, we illustrate the technique using the observationally well-understood class of type Ia supernovae.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Informing models through empirical relationships between foliar phosphorus, nitrogen and photosynthesis across diverse woody species in tropical forests of Panama

Here, our objective was to analyze and summarize data describing photosynthetic parameters and foliar nutrient concentrations from tropical forests in Panama to inform model representation of phosphorus (P) limitation of tropical forest productivity. Gas exchange and nutrient content data were collected from 144 observations of upper canopy leaves from at least 65 species at two forest sites in Panama, differing in species composition, rainfall and soil fertility. Photosynthetic parameters were derived from analysis of assimilation rate vs internal CO 2 concentration curves ( A/C i ), and relationships with foliar nitrogen (N) and P content were developed. The relationships between area-based photosynthetic parameters and nutrients were of similar strength for N and P and robust across diverse species and site conditions. The strongest relationship expressed maximum electron transport rate (J max ) as a multivariate function of both N and P, and this relationship was improved with the inclusion of independent data on wood density. Models that estimate photosynthesis from foliar N would be improved only modestly by including additional data on foliar P, but doing so may increase the capability of models to predict future conditions in P-limited tropical forests, especially when combined with data on edaphic conditions and other environmental drivers.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2015

SIGNATURES OF STAR CLUSTER FORMATION BY COLD COLLAPSE

Subvirial gravitational collapse is one mechanism by which star clusters may form. Here we investigate whether this mechanism can be inferred from observations of young clusters. To address this question, we have computed smoothed particle hydrodynamics simulations of the initial formation and evolution of a dynamically young star cluster through cold (subvirial) collapse, starting with an ellipsoidal, turbulently seeded distribution of gas, and forming sink particles representing (proto)stars. While the initial density distributions of the clouds do not have large initial mass concentrations, gravitational focusing due to the global morphology leads to cluster formation. We use the resulting structures to extract observable morphological and kinematic signatures for the case of subvirial collapse. We find that the signatures of the initial conditions can be erased rapidly as the gas and stars collapse, suggesting that kinematic observations need to be made early in cluster formation and/or at larger scales, away from the growing cluster core. Our results emphasize that a dynamically young system is inherently evolving on short timescales, so that it can be highly misleading to use current-epoch conditions to study aspects such as star formation rates as a function of local density. Our simulations serve as a starting point for further studies of collapse including other factors such as magnetic fields and stellar feedback.

79 ASTRONOMY AND ASTROPHYSICS↗