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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 415 records · Page 23
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Radiolytic degradation of formic acid and formate in aqueous solution: modeling the final stages of organic mineralization under advanced oxidation process conditions

The successful use of advanced oxidation processes to treat aqueous solutions containing undesirable organic species requires the degradation of these species to lower molecular weight, lower hazard compounds. Safe application of this technology requires a thorough understanding of the mechanisms of degradation. These oxidative transformations are mainly initiated by the reactions of reactive oxygen species, particularly hydroxyl radicals. These react with organic molecules to generate carbon-centered radicals. In the presence of dissolved oxygen, the carbon-centered radicals are next converted to peroxyl radicals, which then decay to lower molecular weight species by multiple mechanistic pathways. Formic acid and its conjugate base formate are the last stable chemical species produced immediately before the complete mineralization of any organic molecule undergoing oxidative degradation in aqueous solution. Once understood, the radical-induced chemistry of formic acid/formate under these conditions has wide applicability in all advanced oxidation technologies. To develop this quantitative knowledge, here we have performed a series of 60 Co gamma irradiation studies on aqueous formic acid/formate over different pH and solution conditions. The measured species concentration changes, as a function of applied dose, are compared with the predictions of a kinetic computer model constructed from literature reactions and reported rate coefficients. The excellent agreement found between the results and modeling gives confidence in the mechanism presented here and provide the first complete computer model for the radiolytic degradation of formic acid in water.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Evolutionary reinforcement learning of dynamical large deviations

In this work, we show how to bound and calculate the likelihood of dynamical large deviations using evolutionary reinforcement learning. An agent, a stochastic model, propagates a continuous-time Monte Carlo trajectory and receives a reward conditioned upon the values of certain path-extensive quantities. Evolution produces progressively fitter agents, potentially allowing the calculation of a piece of a large-deviation rate function for a particular model and path-extensive quantity. For models with small state spaces, the evolutionary process acts directly on rates, and for models with large state spaces, the process acts on the weights of a neural network that parameterizes the model's rates. This approach shows how path-extensive physics problems can be considered within a framework widely used in machine learning.

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

Modeling pre-Exascale AMR Parallel I/O Workloads via Proxy Applications

The present work investigates the modeling of preexascale input/output (I/O) workloads of Adaptive Mesh Refinement (AMR) simulations through a simple proxy application. We collect data from the AMReX Castro framework running on the Summit supercomputer for a wide range of scales and mesh partitions for the hydrodynamic Sedov case as a baseline to provide sufficient coverage to the formulated proxy model. The non-linear analysis data production rates are quantified as a function of a set of input parameters such as output frequency, grid size, number of levels, and the Courant-Friedrichs-Lewy (CFL) condition number for each rank, mesh level and simulation time step. Linear regression is then applied to formulate a simple analytical model which allows to translate AMReX inputs into MACSio proxy I/O application parameters, resulting in a simple “kernel” approximation for data production at each time step. Results show that MACSio can simulate actual AMReX nonlinear “static” I/O workloads to a certain degree of confidence on the Summit supercomputer using the present methodology. The goal is to provide an initial level of understanding of AMR I/O workloads via lightweight proxy applications models to facilitate autotune data management strategies in anticipation of exascale systems.

Godoy, William↗
DOE OSTI2019

On Gas Ingression of Hermetic Packages

In this paper, a closed-form mathematic equation that governs gas ingression of hermetic packages is derived from first principles and applied to moist air and water vapor ingression conditions. The equation models internal gas partial pressure change as a function of time, external conditions, and package characteristics. The equation provides the theoretical basis for direct comparisons of ingression behaviors of different gases into hermetic packages. Comparing the rates of internal air pressure increase due to air ingression and water vapor partial pressure buildup due to water vapor ingression, the authors theorize that vacuum decay may present a greater challenge to the performance of microelectromechanical systems (MEMS) devices within hermetic packages than that of water vapor content induced corrosion failures. Furthermore, this paper also examines gas ingression of hermetic enclosures with multiple layers of seals.

42 ENGINEERING↗
DOE OSTI2016

Equivalent radiation damage in zirconium irradiated in various reactors - 2016-0101

The physical properties and in-reactor performance of core components made from zirconium alloys are a function of the radiation-induced atomic displacements that occur during service. The vacancy and interstitial point defects and their clusters created by the atomic displacements modify the microstructure, and therefore physical properties such as strength and ductility, by forming dislocation loops. The rate of production of point defects also affects time-dependent properties such as creep and diffusion (mass transport). To simulate the effect of irradiation on core components, researchers have used materials test reactors for many years to irradiate and test materials. Such reactor tests can target an accumulated displacement damage dose to simulate the state of a material at a given stage in reactor life but at an accelerated rate. Each nuclear reactor has a specific neutron energy spectrum that also depends on the in-reactor location. Therefore, to use test reactor data to determine the effect of radiation damage on power reactor materials, one must convert the accumulated dose into a unit that is common in its effect on the material properties. For many property changes in nuclear reactor cores, this unit is displacements per atom. This paper compares the damage production for zirconium irradiated under differing neutron energy spectra in various power and test reactors. The damage rates as a function of different measures of neutron flux were used to relate atomic displacements in various materials test reactors to CANDU and light-water reactor conditions. (authors)

36 MATERIALS SCIENCE↗
DOE OSTI2021

Assessing climate change impacts on live fuel moisture and wildfire risk using a hydrodynamic vegetation model

Abstract. Live fuel moisture content (LFMC) plays a critical role in wildfire dynamics, but little is known about responses of LFMC to multivariate climate change, e.g., warming temperature, CO2 fertilization, and altered precipitation patterns, leading to a limited prediction ability of future wildfire risks. Here, we use a hydrodynamic demographic vegetation model to estimate LFMC dynamics of chaparral shrubs, a dominant vegetation type in fire-prone southern California. We parameterize the model based on observed shrub allometry and hydraulic traits and evaluate the model's accuracy through comparisons between observed and simulated LFMC of three plant functional types (PFTs) under current climate conditions. Moreover, we estimate the number of days per year of LFMC below 79 % (which is a critical threshold for wildfire danger rating of southern California chaparral shrubs) from 1960 to 2099 for each PFT and compare the number of days below the threshold for medium and high greenhouse gas emission scenarios (RCP4.5 and 8.5). We find that climate change could lead to more days per year (5.2 %–14.8 % increase) with LFMC below 79 % between the historical (1960–1999) and future (2080–2099) periods, implying an increase in wildfire danger for chaparral shrubs in southern California. Under the high greenhouse gas emission scenario during the dry season, we find that the future LFMC reductions mainly result from a warming temperature, which leads to 9.1 %–18.6 % reduction in LFMC. Lower precipitation in the spring leads to a 6.3 %–8.1 % reduction in LFMC. The combined impacts of warming and precipitation change on fire season length are equal to the additive impacts of warming and precipitation change individually. Our results show that the CO2 fertilization will mitigate fire risk by causing a 3.5 %–4.8 % increase in LFMC. Our results suggest that multivariate climate change could cause a significant net reduction in LFMC and thus exacerbate future wildfire danger in chaparral shrub systems.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1976

Engineering flowfields and heating rates for highly swept wing leading edges

An engineering flow model is developed (and verified experimentally) which describes the flowfield that arises when a supersonic stream encounters a wedge/cylinder configuration whose angles are such that the flow includes only weak shock waves. A numerical code using the perfect gas relations is used to describe the flow in the plane of symmetry inboard of the shock interaction region. Theoretical surface-pressure and heat-transfer distributions are computed for freestream velocities ranging from 1167 to 7610 m/sec. Nondimensionalization of the heat-transfer rates in terms of local flow parameters produced a correlation of Stanton number as a function of the local Reynolds number, which is independent of the freestream flow conditions and of the surface temperature.

Bertin, J. J.↗
NASA NTRS1976

On the energy deposition of photoelectrons in the atmosphere of Venus

Vertical components of photoelectron fluxes in the atmosphere of Venus are computed by solving an appropriate form of the Boltzmann equation in the cases where there is no flux of either photoelectrons or solar-wind particles across the ionopause and where photoelectrons are free to escape from the atmosphere. It is assumed that Venus has no magnetic field and that the atmosphere is composed of carbon dioxide, atomic oxygen, and helium. The results are plotted as a function of altitude for several energies in the range from 100 eV to a cutoff of the order of 1 eV. Heating rates for the two upper boundary conditions and the case of no spatial transport are determined which show that transport effects dominate at altitudes greater than about 200 km. Electron temperatures are calculated for the adopted model atmosphere and ionosphere by solving the pertinent conservation equation, and excitation rates are computed for the CO Cameron band as well as the CO2(+) A and B bands.

Mccormick, P. T.↗
NASA NTRS1981

Effect of gamma irradiation on the friction and wear of ultrahigh molecular weight polyethylene

The effect of sterilization gamma irradiation on the friction and wear properties of ultrahigh molecular weight polyethylene (UHMWPE) sliding against stainless steel 316L in dry air at 23 C is investigated, the results to be used in the development of artificial joints which are to surgically replace diseased human joints. A pin-on-disk sliding friction apparatus is used, a constant sliding speed in the range 0.061-0.27 m/s is maintained, a normal load of 1 kgf is applied with dead weight, and the irradiation dose levels are: 0, 2.5, and 5.0 Mrad. Wear and friction data and conditions for each of the ten tests are summarized, and include: (1) wear volume as a function of the sliding distance for the irradiation levels, (2) incremental wear rate, and (3) coefficient of friction as a function of the sliding distance. It is shown that (1) the friction and wear properties of UHMWPE are not significantly changed by the irradiation doses of 2.5 and 5.0 Mrad, (2) the irradiation increases the amount of insoluble gel as well as the amount of low molecular weight material, and (3) after run-in the wear rate is either steady or gradually decreases as a function of the sliding distance.

Jones, W. R.↗
NASA NTRS1988

Semi-discrete approximations to nonlinear systems of conservation laws; consistency and L(infinity)-stability imply convergence

A convergence theory for semi-discrete approximations to nonlinear systems of conservation laws is developed. It is shown, by a series of scalar counter-examples, that consistency with the conservation law alone does not guarantee convergence. Instead, a notion of consistency which takes into account both the conservation law and its augmenting entropy condition is introduced. In this context it is concluded that consistency and L(infinity)-stability guarantee for a relevant class of admissible entropy functions, that their entropy production rate belongs to a compact subset of H(loc)sup -1 (x,t). One can now use compensated compactness arguments in order to turn this conclusion into a convergence proof. The current state of the art for these arguments includes the scalar and a wide class of 2 x 2 systems of conservation laws. The general framework of the vanishing viscosity method is studied as an effective way to meet the consistency and L(infinity)-stability requirements. How this method is utilized to enforce consistency and stability for scalar conservation laws is shown. In this context we prove, under the appropriate assumptions, the convergence of finite difference approximations (e.g., the high resolution TVD and UNO methods), finite element approximations (e.g., the Streamline-Diffusion methods) and spectral and pseudospectral approximations (e.g., the Spectral Viscosity methods).

Tadmor, Eitan↗
NASA NTRS1992

Stochastic modeling of turbulent reacting flows

Direct numerical simulations of a single-step irreversible chemical reaction with non-premixed reactants in forced isotropic turbulence at R(sub lambda) = 63, Da = 4.0, and Sc = 0.7 were made using 128 Fourier modes to obtain joint probability density functions (pdfs) and other statistical information to parameterize and test a Fokker-Planck turbulent mixing model. Preliminary results indicate that the modeled gradient stretching term for an inert scalar is independent of the initial conditions of the scalar field. The conditional pdf of scalar gradient magnitudes is found to be a function of the scalar until the reaction is largely completed. Alignment of concentration gradients with local strain rate and other features of the flow were also investigated.

Fox, R. O.↗
NASA NTRS2001

Responses of Precipitation and Hydrologic Processes to Tropical SST

The goal of the research is to identify the mechanisms in the response of tropical precipitation and atmospheric hydrologic cycle to sea surface temperature (SST) variability at seasonal-to-interannual time scales, and to utilize the knowledge for better understanding of climate feedback processes relevant to global change. As a first step to achieve the goal, we characterize the inter-relationship among convective/stratiform rain, ice/water clouds water vapor, and SST using TRMM satellite data and a cloud-resolving model. We examined the daily hydrologic variables [column water vapor (PW), cloud liquid water (CW), rainfall rates (RR)] as a function of SST using high-resolution data (0.25 x 0.25, daily) derived from TRMM satellite measurements. Comparing the winter of 97/98 (El Nino condition) against the winter of 99/00 (La Nina condition), area-mean values of all four hydrologic variables in cloudy areas within the tropical Pacific are higher in the El Nino winter than in the La Nina winter. This is consistent with previous observational analyses and SST warming experiments (idealized or ENSO-like) that showed the interaction between hydrologic cyclic and radiation at the seasonal to interannual time scales leads to intensified tropical circulation and hydrologic cycle. However, there is evidence that the enhanced hydrologic cycle over the warm pool is accompanied by an expansion of radiatively -driven subsidence in response to a stronger SST gradient between warm pool and surrounding cold pool. The expanding subsidence effectively reduces cloud amounts over the warm pool. Our analysis of daily variability further indicates a more vigorous water cycle characterized by higher PW, CW, and RR in response to overall warming. This is expected from the Clausius Clapeyron relation as a thermodynamic response to warming. However cloudy areas decrease in response to overall warming. This may be due to factors that are fundamentally different. One possibility is that in a warmer climate, there may be alteration in the microphysical processes in clouds, e.g., increased coalescence of cloud size droplets and increased entrainment of dry air from above due to the invigorated convective motions in response to overall warming. As a result, cloud amounts are less. Another interpretation is that, in colder air masses, more ice particles will be produced and, because of their lower densities, are less likely to precipitate, hence the higher cloud amount. This suggests that, when averaged over a sufficiently large area covering both the rising and sinking branches of the tropical circulation, there maybe an increase in the precipitation efficiency in stratiform clouds, in conjunction with increased subsidence in an enhanced water cycle. This is supported by the residence time at different rainrates.

Sui, C.-H.↗
DOE OSTI2023

Simultaneous reaction and separation of chemicals

The reaction rate of hydrocarbon pyrolysis can be increased to produce solid carbon and hydrogen by the use of molten materials which have catalytic functionality to increase the rate of reaction and physical properties that facilitate the formation and contamination-free separation of the solid carbon. Processes, materials, reactor configurations, and conditions are disclosed whereby methane and other hydrocarbons can be decomposed at high reaction rates into hydrogen gas and carbon products without any carbon oxides in a single reaction step. The process also makes use of specific properties of selected materials with unique solubilities and/or wettability of products into (and/or by) the molten phase to facilitate generation of purified products and increased conversion in more general reactions.

McFarland, Eric W.↗
DOE OSTI2021

Demonstration of an x-ray Raman spectroscopy setup to study warm dense carbon at the high energy density instrument of European XFEL

We present a proof-of-principle study demonstrating x-ray Raman Spectroscopy (XRS) from carbon samples at ambient conditions in conjunction with other common diagnostics to study warm dense matter, performed at the high energy density scientific instrument of the European x-ray Free Electron Laser (European XFEL). We obtain sufficient spectral resolution to identify the local structure and chemical bonding of diamond and graphite samples, using highly annealed pyrolytic graphite spectrometers. Due to the high crystal reflectivity and XFEL brightness, we obtain signal strengths that will enable accurate XRS measurements in upcoming pump–probe experiments with a high repetition-rate, where the samples will be pumped with high-power lasers. Molecular dynamics simulations based on density functional theory together with XRS simulations demonstrate the potential of this technique and show predictions for high-energy-density conditions. Our setup allows simultaneous implementation of several different diagnostic methods to reduce ambiguities in the analysis of the experimental results, which, for warm dense matter, often relies on simplifying model assumptions. The promising capabilities demonstrated here provide unprecedented insights into chemical and structural dynamics in warm dense matter states of light elements, including conditions similar to the interiors of planets, low-mass stars, and other celestial bodies.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Linear convergence of accelerated conditional gradient algorithms in spaces of measures

A class of generalized conditional gradient algorithms for the solution of optimization problem in spaces of Radon measures is presented. The method iteratively inserts additional Dirac-delta functions and optimizes the corresponding coefficients. Under general assumptions, a sub-linear [see formula in PDF] rate in the objective functional is obtained, which is sharp in most cases. To improve efficiency, one can fully resolve the finite-dimensional subproblems occurring in each iteration of the method. We provide an analysis for the resulting procedure: under a structural assumption on the optimal solution, a linear [see formula in PDF] convergence rate is obtained locally.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Urban weather modeling using WRF: linking physical assumptions, code implementation, and observational needs

The Weather Research and Forecasting (WRF) model includes urban schemes that simulate the influence of urban surfaces on the atmosphere using parameterizations for flux, and radiative exchanges. Three core schemes – the Bulk urban parameterization, Single-Layer Urban Canopy Model (SLUCM), and Multi-Layer Urban Canopy Model (MLUCM) – represent increasing levels of complexity. Although the parameterizations within these urban schemes are described in the literature, their specific implementation remains poorly documented, thus slowing down model development efforts. This manuscript provides a roadmap to the three urban schemes in WRF version 4.5.2, presenting equations using the same symbols as in the model code, along with references to code lines, and including graphics and explanations that connect the code to its physical foundations. Our thorough review of the urban parameterizations implemented in WRF version 4.5.2 highlighted a handful of parameters that may introduce discontinuities in simulations: (i) in the SLUCM, a 1 mm h −1 rain rate threshold is employed to switch between two minimum moisture availability parameterizations, thus impacting latent heat flux calculations; (ii) in the SLUCM a threshold is used to partition shortwave radiation into direct and diffuse components; (iii) in all three urban schemes, the bulk Richardson number is employed to select the similarity function, which influences the vertical distribution of heat and momentum. We also identified a highly simplified treatment of the radiative balance on roof surfaces. The implications of these simplifications can be assessed through targeted observations across relevant conditions, including varying precipitation rates, cloud cover, and transitions between stability regimes. Furthermore, the widespread application of the Monin-Obukhov similarity theory in these urban schemes warrants model evaluation under highly stable and unstable conditions and in heterogeneous urban settings with variable land cover and building heights on scales finer than model resolution. To address these challenges, we offer guidance on observational strategies, emphasizing the need for multi-parametric measurements to capture potential compensating biases and multi-height measurements that align with the levels where quantities are diagnostic and prognosed in the model (i.e., the lowest atmospheric level of the WRF model). Finally, our inspection of the code revealed implementation bugs that have now been corrected in WRF versions 4.6.0 and 4.6.1. Sensitivity tests over the Atlanta urban area show that these corrections affect surface temperatures, underscoring the importance of performing rigorous documentation and verification of the implementation of parameterizations in model code.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2005

Simplified Two-Time Step Method for Calculating Combustion Rates and Nitrogen Oxide Emissions for Hydrogen/Air and Hydorgen/Oxygen

A simplified single rate expression for hydrogen combustion and nitrogen oxide production was developed. Detailed kinetics are predicted for the chemical kinetic times using the complete chemical mechanism over the entire operating space. These times are then correlated to the reactor conditions using an exponential fit. Simple first order reaction expressions are then used to find the conversion in the reactor. The method uses a two-time step kinetic scheme. The first time averaged step is used at the initial times with smaller water concentrations. This gives the average chemical kinetic time as a function of initial overall fuel air ratio, temperature, and pressure. The second instantaneous step is used at higher water concentrations (> 1 x 10(exp -20) moles/cc) in the mixture which gives the chemical kinetic time as a function of the instantaneous fuel and water mole concentrations, pressure and temperature (T4). The simple correlations are then compared to the turbulent mixing times to determine the limiting properties of the reaction. The NASA Glenn GLSENS kinetics code calculates the reaction rates and rate constants for each species in a kinetic scheme for finite kinetic rates. These reaction rates are used to calculate the necessary chemical kinetic times. This time is regressed over the complete initial conditions using the Excel regression routine. Chemical kinetic time equations for H2 and NOx are obtained for H2/air fuel and for the H2/O2. A similar correlation is also developed using data from NASA s Chemical Equilibrium Applications (CEA) code to determine the equilibrium temperature (T4) as a function of overall fuel/air ratio, pressure and initial temperature (T3). High values of the regression coefficient R2 are obtained.

Molnar, Melissa↗
NASA NTRS1987

Combustion characteristics of gas turbine alternative fuels

An experimental investigation was conducted to obtain combustion performance values for specific heavyend, synthetic hydrocarbon fuels. A flame tube combustor modified to duplicate an advanced gas turbine engine combustor was used for the tests. Each fuel was tested at steady-state operating conditions over a range of mass flow rates, fuel-to-air mass ratio, and inlet air temperatures. The combustion pressure, as well as the hardware, were kept nearly constant over the program test phase. Test results were obtained in regards to geometric temperature pattern factors as a function of combustor wall temperatures, the combustion gas temperature, and the combustion emissions, both as affected by the mass flow rate and fuel-to-air ratio. The synthetic fuels were reacted in the combustor such that for most tests their performance was as good, if not better, than the baseline gasoline or diesel fuel tests. The only detrimental effects were that at high inlet air temperature conditions, fuel decomposition occurred in the fuel atomizing nozzle passages resulting in blockage. And the nitrogen oxide emissions were above EPA limits at low flow rate and high operating temperature conditions.

Rollbuhler, R. James↗