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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 667 records · Page 37
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Pressure dependent kinetic analysis of pathways to naphthalene from cyclopentadienyl recombination

Cyclopentadiene (CPD) and cyclopentadienyl radical (CPDyl) reactions are known to provide fast routes to naphthalene and other polycyclic aromatic hydrocarbon (PAH) precursors in many systems. In this work, we combine literature quantum chemical pathways for the CPDyl + CPDyl recombination reaction and provide pressure dependent rate coefficient calculations and analysis. Here we find that the simplified 1-step global reaction leading to naphthalene and two H atoms used in many kinetic models is not an adequate description of this chemistry at conditions of relevance to pyrolysis and steam cracking. The C 10 H 10 species is observed to live long enough to undergo H abstraction reactions to enter the C 10 H 9 potential energy surface (PES). Rate coefficient expressions as functions of T and P are reported in CHEMKIN format for future use in kinetic modeling.

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

Physics-informed Bayesian machine learning case study: Integral blade rotors

This paper provides a physics-informed Bayesian machine learning (PIBML) description and case study. The PIBML approach applies three physics-based models to establish the initial beliefs before testing to determine the probability of milling stability (or prior). These include: receptance coupling substructure analysis (RCSA) prediction for the tool tip frequency response functions; finite element software prediction of the mechanistic force model coefficients; and a spindle speed-dependent power law model for process damping. Testing was then performed to identify optimal stable machining conditions using an expected improvement in material removal rate criterion. The prior probability of stability was updated using the test results to determine the posterior probability of stability. The test results were compared to the parameter recommendations provided by the endmill manufacturer. A demonstration integral blade rotor was machined at the optimal stable machining conditions for 304 stainless steel and 6061-T6 aluminum. Finally, the disagreement between manufacturer recommendations and milling performance in both materials tested emphasizes the need for broad implementation of PIBML approaches to increase machining productivity and efficiency.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Atomic scale understanding of organic anion separations using ion-exchange resins

A combination of ab initio and classical molecular dynamic simulations was used to explore the adsorption/desorption and diffusion characteristics of ion-exchange resins for extraction of organic anions in electrically-driven separation processes. We considered two classes of carboxylate mixtures that are commonly encountered in bioprocessing separations: a short chain fatty acid mixture (acetate/butyrate) and an aromatic mixture (ferulate/coumarate). The suitability of several resin materials including PFC100E, IRC86, PFA444 and IRA67 was interrogated. The decomposition of the interaction energies by the symmetry-adapted perturbation theory and the classical molecular dynamic simulations of organic diffusion together reveal that the geometries of the organic anions and the functional groups of the resins, as well as their Columbic interactions, are the controlling factors in the diffusion process of the organic compounds in these resins. Additionally, classical simulations also show that modifying the functionality of resin beads, the magnitude of electric fields, and the ratio of organic mixtures may provide an effective way to control the diffusion rate and obtain selective separation of these organic mixtures. Finally, a general suggestion for favorable separation conditions is summarized.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Permanent Criticality Termination Processes in Disposed DPCs

This report aims at answering what, how, and when spent nuclear fuel (SNF) or dual-purpose canister (DPC) characteristics could be impacted by disposal events and processes, including decay, corrosion, dissolution, and criticality, such that the potential for criticality initiation or continuation in disposed DPCs becomes permanently significantly diminished. This report uses the term "permanent termination of criticality to denote the significant diminishment of criticality potential, not absolute prevention. The occurrence of disposal processes and events is a direct function of disposal time. For fundamental processes (e.g., decay), time is absolute; however, for other processes (e.g., corrosion), time is relative because it is driven by a combination of DPC characteristics (e.g., fuel conditions, basket composition), geologic parameters (e.g., infiltration rate), engineered barrier design, and other processes and events that impact in-package chemistry.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS1988

Water intrusion in thin-skinned composite honeycomb sandwich structures

Thin-skinned composite honeycomb sandwich structures from the trailing edge of the U.S. Army's Apache and Chinook helicopters have been tested to ascertain their susceptibility to water intrusion as well as such intrusions' effects on impact damage and cyclic loading. Minimum-impact and fatigue conditions were determined which would create microcracks sufficiently large to allow the passage of water through the skins; damage sufficient for this to occur was for some skins undetectable under a 40X-magnification optical microscope. Flow rate was a function of moisture content, damage, applied strain, and pressure differences.

Jackson, Wade C.↗
NASA NTRS1992

Unsteady Thermocapillary Migration of Isolated Drops in Creeping Flow

The problem of an isolated immiscible drop that slowly migrates due to unsteady thermocapillary stresses is considered. All physical properties except for interfacial tension are assumed constant for the two Newtonian fluids. Explicit expressions are found for the migration rate and stream functions in the Laplace domain. The resulting microgravity theory is useful, e.g., in predicting the distance a drop will migrate due to an impulsive interfacial temperature gradient as well as the time required to attain steady flow conditions from an initially resting state.

Dill, Loren H.↗
NASA NTRS1999

Durability of Ceramic Matrix Composites in Combustion Environments

SiO2 scale volatility and the resulting recession of SiC has been previously identified for CVD, as well as sintered, SiC and Si3N4 materials. Linear weight loss and surface recession of SiC was observed as a result of SiO2 volatility for both fuel-lean and fuel-rich gas mixtures. A strong Arrhenius temperature dependence exist and parametric studies using multiple linear regression were used to develop recession relationships as a function of e(sup -Q/RT) central dot P(sup X)V(sup y) for both lean and rich combustion conditions. Recession of 0.2 - 2.0 micron/hr is predicted for typical combustion conditions at 1200 - 1400 C, with a somewhat higher absolute recession rate and activation energy for rich combustion versus lean.

Robinson, Raymond C.↗
NASA NTRS1995

A theoretical analysis of steady-state photocurrents in simple silicon diodes.

A theoretical analysis solves for the steady-state photocurrents produced by a given photogeneration rate function with negligible recombination in simple silicon diodes, consisting of a uniformly doped quasi-neutral region (called "substrate" below) between a p-n junction depletion region (DR) and an ohmic contact (electrode). Special attention is given to conditions that produce "funneling" (a term used by the single-event-effects community) under steady-state conditions. Funneling occurs when carriers are generated so fast that the DR becomes flooded and partially or completely collapses. Some or nearly all of the applied voltage plus built-in potential normally across the DR is now across the substrate. This substrate voltage drop affects substrate currents. The steady-state problem can provide some qualitative insights into the more difficult transient problem. Chapter 6 discusses some similarities between the steady-state and transient problems...

Edmonds, Larry↗
NASA NTRS1984

Ultrasonic and optical evaluation of surgical implant materials and devices. A durability study of pericardial bioprostheses

Laser Doppler Anemometry (LDA) and accelerated fatigue testing were used in an attempt to assess the durability of two cardiac value bioprostheses. The LDA system was used to monitor the function of the cardiac valves over time. This was done through flow characterization in an aortic flow chamber, designed to closely simulate in vivo conditions, both in the near vicinity (sinuses of valsalva region) and also somewhat downstream (aortic region) from the values. The accelerated fatigue tester was operated by opening and closing the valves at a rate of 1300 R.P.M., about 18 x the normal rate. The results from the two test valves indicate a definite change in the flow characteristics downstream from the valve after certain accelerated test intervals. The high velocity cross-sectional flow area seems to increase over time in use, causing a decrease in the peak velocity. The tissue became more flaccid in certain areas, and tears were apparent at about 9.4 million cycles for the Ionescu-Shiley valve and at 24 million cycles for the Carpentier-Edwards valve. The use of Doppler ultrasound as a technique for monitoring the function of bioprostheses over time in vivo is also discussed.

Schuster, P. R.↗
DOE OSTI2017

AGNs and Their Host Galaxies in the Local Universe: Two Mass-independent Eddington Ratio Distribution Functions Characterize Black Hole Growth

We use a phenomenological model to show that black hole growth in the local universe (z≲0.1) can be described by two separate, mass-independent Eddington ratio distribution functions (ERDFs). We assume that black holes can be divided into two independent groups: those with radiatively efficient accretion, primarily hosted by optically blue and green galaxies, and those with radiatively inefficient accretion, which are mainly found in red galaxies. With observed galaxy stellar mass functions as input, we show that the observed active galactic nucleus (AGN) luminosity functions can be reproduced by using mass-independent, broken power-law-shaped ERDFs. We use the observed hard X-ray and 1.4 GHz radio luminosity functions to constrain the ERDF for radiatively efficient and inefficient AGNs, respectively. We also test alternative ERDF shapes and mass-dependent models. Our results are consistent with a mass-independent AGN fraction and AGN hosts being randomly drawn from the galaxy population. We argue that the ERDF is not shaped by galaxy-scale effects, but by how efficiently material can be transported from the inner few parsecs to the accretion disc. Our results are incompatible with the simplest form of mass quenching where massive galaxies host higher accretion rate AGNs. Furthermore, if reaching a certain Eddington ratio is a sufficient condition for maintenance mode, it can occur in all red galaxies, not just the most massive ones.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Particle-in-cell simulations of electron and ion dissipation by whistler turbulence: variations with electron β

Two ensembles of three-dimensional particle-in-cell (PIC) simulations of the forward cascade of decaying whistler turbulence have been carried out on a model of collisionless, homogeneous, magnetized plasma with parameters similar to those of the solar wind near Earth. Initial, relatively isotropic, narrowband spectra of relatively long wavelength modes cascade to anisotropic, broadband spectra of magnetic fluctuations at shorter wavelengths. Electron and ion dissipation rates are computed as functions of the initial electron beta, β{sub e}, over the range 0.1 ≤ β{sub e} ≤ 5.0, where this quantity is varied by changes in the background magnetic field magnitude B{sub o}. Ensemble One holds the value of the dimensionless initial magnetic fluctuation energy density ϵ{sub o} ≡ Σ{sub k} |δB{sub k}|{sup 2}/B{sub o}{sup 2} constant; Ensemble Two follows solar wind observations, imposing the initial condition ϵ{sub o} = 0.20 β{sub e}. In both ensembles, the maximum dissipation rate of the electrons, Q{sub e}, and the maximum dissipation rate of the ions, Q{sub i}, satisfy Q{sub e} ≫ Q{sub i}. In Ensemble One, both dissipation rates scale approximately as β{sub e}{sup −1}, whereas over 0.1 ≤ β{sub e} ≤ 1.0 in Ensemble Two, Q{sub e} is approximately constant while Q{sub i} scales approximately as β{sub e}{sup 1/2}. These results, when combined with conclusions from earlier PIC simulations, suggest that sufficiently long wavelength and sufficiently large-amplitude magnetosonic-whistler turbulence at sufficiently large β{sub e} may heat ions more rapidly than electrons.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

A Kinetic Model for Predicting Trace Gas Uptake and Reaction

A model is developed to describe trace gas uptake and reaction with applications to aerosols and microdroplets. Gas uptake by the liquid is formulated as a coupled equilibria that links gas, surface, and bulk regions of the droplet or solution. Previously, this framework was used in explicit stochastic reaction-diffusion simulations to predict the reactive uptake kinetics of ozone with droplets containing aqueous aconitic acid, maleic acid, and sodium nitrite. With the use of prior data and simulation results, a new equation for the uptake coefficient is derived, which accounts for both surface and bulk reactions. Lambert W functions are used to obtain closed form solutions to the integrated rate laws for the multiphase kinetics; similar to previous expressions that describe Michaelis-Menten enzyme kinetics. Together these equations couple interface and bulk processes over a wide range of conditions and do not require many of the limiting assumptions needed to apply resistor model formulations to explain trace gas uptake and reaction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Reaction Mechanism for the Hydrogen Evolution Reaction on the Basal Plane Sulfur Vacancy Site of MoS 2 Using Grand Canonical Potential Kinetics

We develop the grand canonical potential kinetics (GCP-K) formulation based on thermodynamics from quantum mechanics calculations to provide a fundamental basis for understanding heterogeneous electrochemical reactions. Our GCP-K formulation arises naturally from minimizing the free energy using a Legendre transform relating the net charge of the system and the applied voltage. Performing this macroscopic transformation explicitly allows us to make the connection of GCP-K to the traditional Butler-Volmer kinetics. Using this GCP-K based free energy, we show how to predict both the potential and pH dependent chemistry for a specific example, the hydrogen evolution reaction (HER) at a sulfur vacancy on the basal plane of MoS2.We find that the rate-determining steps in both acidic and basic conditions are the Volmer reaction in which the second hydrogen atom is adsorbed from the solution. Using the GCP-K formulation, we show that the stretched bond distances change continuously as a function of the applied potential. This shows that the main reason for the higher activity in basic conditions is that the transition state is closer to the product, which leads to a more favorable Tafel slope of 60 mV/dec. In contrast if the transition state were closer to the reactant, where the transfer coefficient is less than 0.5 we would obtain a Tafel slope of almost 150 mV/dec. Based on this detailed understanding of the reaction mechanism, we conclude that the second hydrogen at the chalcogenide vacant site is the most active toward the hydrogen evolution reaction. Using this as a descriptor, we compare it to the other 2H group VI metal dichalcogenides and predict that vacancies on MoTe 2 will have the best performance toward HER.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Multi-temperature model derived from state-to-state kinetics for hypersonic entry in Jupiter atmosphere

A state-to-state model of H{sub 2}/He plasmas coupling the master equations for internal distributions of heavy species with the transport equation for the free electrons has been used as a basis for implementing a multi-temperature kinetic model. In the multi-temperature model internal distributions of heavy particles are Boltzmann, the electron energy distribution function is Maxwell, and the rate coefficients of the elementary processes become a function of local temperatures associated to the relevant equilibrium distributions. The state-to-state and multi-temperature models have been compared in the case of a homogenous recombining plasma, reproducing the conditions met during supersonic expansion though converging-diverging nozzles.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Collective aspects of singlet fission in molecular crystals

We present a model to describe collective features of singlet fission in molecular crystals and analyze it using many-body theory. The model we develop allows excitonic states to delocalize over several chromophores which is consistent with the character of the excited states in many molecular crystals, such as the acenes, where singlet fission occurs. As singlet states become more delocalized and triplet states more localized, the rate of singlet fission increases. We also determine the conditions under which the two triplets resulting from fission are correlated. Using the Bethe Ansatz and an entanglement measure for indistinguishable bipartite systems, we calculate the triplet-triplet entanglement as a function of the biexciton interaction strength. The biexciton interaction can produce bound biexciton states and provides a source of entanglement between the two triplets even when the triplets are spatially well separated. Significant entanglement between the triplet pair occurs well below the threshold for bound pair formation. Our results paint a dynamical picture that helps to explain why fission has been observed to be more efficient in molecular crystals than in their covalent dimer analogues and have consequences for photovoltaic efficiency models that assume that the two triplets can be extracted independently.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2019

Investigating the Dynamic Compaction Behavior of Brittle Powders

The compression of porous materials to full density is a complex physical and mechanical process. Modeling efforts to capture the compaction behavior of distended solids (e.g., porous materials or powders) have produced a variety of compaction models, each functionalized to address specific compaction mechanisms. Of the available models, those suited for high-strain-rate deformation associated with shock loading have generally been developed for ductile materials. Compaction models for brittle materials have only been developed for quasistatic loading conditions. No predictive models currently exist that successfully capture the physical processes and mechanics for shock compaction of brittle distended materials, such as sand and oxide powders. The primary hindrance in producing a dynamic compaction model for brittle distended materials is the lack of availability of high-fidelity, high-precision shock compaction data for validation. The proposed work is aimed at alleviating this issue by developing a high-precision testing method in combination with high-fidelity analysis methods to accurately and precisely determine the shocked state of an ideal test material, ceria powder, under uniaxial strain dynamic compaction. The measured shock compaction data from these brittle powder experiments is then used in initial computations to design a cylindrically converging shock compaction experiment within situ time-resolved shocked density measurements, employing proton radiography. The preliminary experimental and computational results obtained from these uniaxial strain dynamic compaction and cylindrically converging shock compaction experiments are presented. An experimental and computational path forwards to predictive model development is then proposed.

36 MATERIALS SCIENCE↗
NASA NTRS1972

Computer program: Jet 3 to calculate the large elastic plastic dynamically induced deformations of free and restrained, partial and/or complete structural rings

A user-oriented FORTRAN 4 computer program, called JET 3, is presented. The JET 3 program, which employs the spatial finite-element and timewise finite-difference method, can be used to predict the large two-dimensional elastic-plastic transient Kirchhoff-type deformations of a complete or partial structural ring, with various support conditions and restraints, subjected to a variety of initial velocity distributions and externally-applied transient forcing functions. The geometric shapes of the structural ring can be circular or arbitrarily curved and with variable thickness. Strain-hardening and strain-rate effects of the material are taken into account.

Wu, R. W.↗