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At least 325 records · Page 18

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NASA NTRS2008

Effects of C/O Ratio and Temperature on Sooting Limits of Spherical Diffusion Flames

Limiting conditions for soot particle inception in spherical diffusion flames were investigated numerically. The flames were modeled using a one-dimensional, time accurate diffusion flame code with detailed chemistry and transport and an optically thick radiation model. Seventeen normal and inverse flames were considered, covering a wide range of stoichiometric mixture fraction, adiabatic flame temperature, residence time and scalar dissipation rate. These flames were previously observed to reach their sooting limits after 2 s of microgravity. Sooting-limit diffusion flames with scalar dissipation rate lower than 2/s were found to have temperatures near 1400 K where C/O = 0.51, whereas flames with greater scalar dissipation rate required increased temperatures. This finding was valid across a broad range of fuel and oxidizer compositions and convection directions.

Lecoustre, V. R.↗

NASA NTRS1991

MOCVD of GaAs in a horizontal reactor - Modeling and growth

A two-dimensional model for metalorganic chemical vapor deposition of GaAs in a horizontal reactor is presented. The model is characterized by the following parameters: reactor geometry and operating pressure, thermal boundary conditions, ratio of reactants, chemical reactions, total inlet gas flow rate, as well as molecular weights, thermal conductivities, heat capacities, viscosities, and binary diffusion coefficients of the gas-phase species. Film thickness profiles predicted by the model are compared with those of GaAs thin films grown in the modeled reactor. Results obtained show a good agreement between the predictions and data over the entire length of the deposition region for the low pressure and high flow rate run. Attention is also given to the reactor design and growth conditions.

Clark, Ivan O.↗

DOE OSTI2015

Analytical solutions of the planar cyclic voltammetry process for two soluble species with equal diffusivities and fast electron transfer using the method of eigenfunction expansions

Cyclic voltammetry is a powerful tool that is used for characterizing electrochemical processes. Models of cyclic voltammetry take into account the mass transport of species and the kinetics at the electrode surface. Analytical solutions of these models are not well-known due to the complexity of the boundary conditions. In this study we present closed form analytical solutions of the planar voltammetry model for two soluble species with fast electron transfer and equal diffusivities using the eigenfunction expansion method. Our solution methodology does not incorporate Laplace transforms and yields good agreement with the numerical solution. This solution method can be extended to cases that are more general and may be useful for benchmarking purposes.

36 MATERIALS SCIENCE↗

DOE OSTI2015

Weak Necessary and Sufficient Stochastic Maximum Principle for Markovian Regime-Switching Diffusion Models

In this paper we prove a weak necessary and sufficient maximum principle for Markovian regime switching stochastic optimal control problems. Instead of insisting on the maximum condition of the Hamiltonian, we show that 0 belongs to the sum of Clarke’s generalized gradient of the Hamiltonian and Clarke’s normal cone of the control constraint set at the optimal control. Under a joint concavity condition on the Hamiltonian and a convexity condition on the terminal objective function, the necessary condition becomes sufficient. We give four examples to demonstrate the weak stochastic maximum principle.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2019

Microstructural Modeling of the α + β Phase in Ti-6Al-4V: A Diffusion-Based Approach

Complex heat treatment operations and advanced manufacturing processes such as laser or electron-beam welding will see the metallic workpiece experience a considerable range of temperatures and heating/cooling rates. These intrinsic conditions will have a significant bearing upon the microstructure of the material, and in turn upon the thermo-mechanical properties. In this work, a diffusion-based approach to model the growth and shrinkage of precipitates in the alpha + beta field of the common titanium alloy Ti-6Al-4V is established. Further, the numerical model is extended using a JMA-type approach to explore the dependency of the beta-transus temperature on extremely high heating rates, whereby dissolution alone is too slow to accurately describe the alpha to beta-phase transformation. Experimental heat treatments at rates of 5, 50, and 500 °C/s were performed, and metallographic analysis of the samples was used to validate the numerical modeling framework predictions for lamellar shrinkage, while data from the literature has been used to evaluate the numerical modeling framework for the growth of equiaxed microstructures. The agreement between measurements and numerical predictions was found to be good.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Helium bubble formation in aged plutonium metal at ambient conditions

A model of helium bubble formation is developed that assumes the initial nascent bubbles are generated when two diffusing helium atoms come within a distance of about the interatomic spacing of the plutonium atoms. These nascent bubbles are assumed to be locked in place and grow as additional helium atoms diffuse across their surfaces. Calculations of the helium-bubble number density and sizes as a function of age are compared to experiment. This leads to an inferred helium diffusion coefficient of-the-order of 10 -20 m 2 /s, supports the idea that most of the helium from alpha-decay end up in bubbles, and that previous transmission electron microscopy size estimates are biased low. The energy that helium can transfer to 40-year-old plutonium, upon expansion, is determined to be <0.1 Joules per gram of metal. The model predicts differences between the bubble properties in naturally and accelerated aged plutonium.

36 MATERIALS SCIENCE↗

DOE OSTI2015

Chaotic dynamics and diffusion in a piecewise linear equation

Genetic interactions are often modeled by logical networks in which time is discrete and all gene activity states update simultaneously. However, there is no synchronizing clock in organisms. An alternative model assumes that the logical network is preserved and plays a key role in driving the dynamics in piecewise nonlinear differential equations. We examine dynamics in a particular 4-dimensional equation of this class. In the equation, two of the variables form a negative feedback loop that drives a second negative feedback loop. By modifying the original equations by eliminating exponential decay, we generate a modified system that is amenable to detailed analysis. In the modified system, we can determine in detail the Poincaré (return) map on a cross section to the flow. By analyzing the eigenvalues of the map for the different trajectories, we are able to show that except for a set of measure 0, the flow must necessarily have an eigenvalue greater than 1 and hence there is sensitive dependence on initial conditions. Further, there is an irregular oscillation whose amplitude is described by a diffusive process that is well-modeled by the Irwin-Hall distribution. There is a large class of other piecewise-linear networks that might be analyzed using similar methods. The analysis gives insight into possible origins of chaotic dynamics in periodically forced dynamical systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2016

Modeling, control, and dynamic performance analysis of a reverse osmosis desalination plant integrated within hybrid energy systems

An RO (reverse osmosis) desalination plant is proposed as an effective, FLR (flexible load resource) to be integrated into HES (hybrid energy systems) to support various types of ancillary services to the electric grid, under variable operating conditions. To study the dynamic (transient) analysis of such system, among the various unit operations within HES, special attention is given here to the detailed dynamic modeling and control design of RO desalination process with a spiral-wound membrane module. The model incorporates key physical phenomena that have been investigated individually into a dynamic integrated model framework. In particular, the solution-diffusion model modified with the concentration polarization theory is applied to predict RO performance over a large range of operating conditions. Simulation results involving several case studies suggest that an RO desalination plant, acting as a FLR, can provide operational flexibility to participate in energy management at the utility scale by dynamically optimizing the use of excess electrical energy. Here, the incorporation of additional commodity (fresh water) produced from a FLR allows a broader range of HES operations for maximizing overall system performance and profitability. For the purpose of assessing the incorporation of health assessment into process operations, an online condition monitoring approach for RO membrane fouling supervision is addressed in the case study presented.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2017

Heterogeneous Neutron Leakage Model for PWR Pin-by-pin Calculation

In the last few decades, the nodal diffusion calculation accompanied with the assembly homogenization has been widely employed. The single assembly calculation with the reflective boundary condition (BC) would be carried out to determine the assembly-homogenized parameters. Because of the reflective BC, no axial and/or radial leakage rates have been taken into accounted for the lattice calculation. To represent the global influence of the reactor core on an assembly calculation, one mostly frequently uses a procedure called leakage model to approximately take into account the absorption due to the macroscopic structure of the physical flux in a heterogeneous situation. For the assembly homogenization, this absorption is introduced as the product of the leakage coefficient and the buckling obtained for an equivalent homogeneous medium using the well-known homogeneous B1 theory. Clearly, this is an imperfect representation of leakages in a heterogeneous medium. However, the errors introduced by the foregoing procedure are small for the whole? -assembly homogenization in a PWR. When it comes to the pin-by-pin calculation, it is not the case. The leakage rate? will be affected by the neutron streaming effect caused by the heterogeneity of the assembly. Especially when poison pins or empty channels are present, the streaming effect becomes important. The errors introduced appear particularly visible. The heterogeneous leakage model? which assumes that the neutron flux is variational and the leakage rate is not uniform over the lattice pitch is a more appropriate choice. When the heterogeneous leakage model is applied in the lattice calculation for the pin-cell homogenization, the pin-homogenized problem would be changed compared with the original assembly problem without any homogenization technique. So, the Cooperation of the heterogeneous leakage model with the pin-cell homogenization theory is unsettled. In this paper, both homogenous and heterogeneous leakage models are evaluated in pin-by-pin calculation. Their implements used in pin-cell homogenization of the lattice calculation are studied. The diffusion coefficient obtained from transport cross-section and the space-dependent leakage coefficient together with the two leakage models are analyzed for the practical reactor-core applications.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2023

Re-evaluating cloud chamber constraints on depositional ice growth in cirrus clouds – Part 1: Model description and sensitivity tests

Abstract. Ice growth from vapor deposition is an important process for the evolution of cirrus clouds, but the physics of depositional ice growth at the low temperatures (<235 K) characteristic of the upper troposphere and lower stratosphere is not well understood. Surface attachment kinetics, generally parameterized as a deposition coefficient αD, control ice crystal habit and also may limit growth rates in certain cases, but significant discrepancies between experimental measurements have not been satisfactorily explained. Experiments on single ice crystals have previously indicated the deposition coefficient is a function of temperature and supersaturation, consistent with growth mechanisms controlled by the crystal's surface characteristics. Here we use observations from cloud chamber experiments in the Aerosol Interactions and Dynamics in the Atmosphere (AIDA) aerosol and cloud chamber to evaluate surface kinetic models in realistic cirrus conditions. These experiments have rapidly changing temperature, pressure, and ice supersaturation such that depositional ice growth may evolve from diffusion limited to surface kinetics limited over the course of a single experiment. In Part 1, we describe the adaptation of a Lagrangian parcel model with the Diffusion Surface Kinetics Ice Crystal Evolution (DiSKICE) model (Zhang and Harrington, 2014) to the AIDA chamber experiments. We compare the observed ice water content and saturation ratios to that derived under varying assumptions for ice surface growth mechanisms for experiments simulating ice clouds between 180 and 235 K and pressures between 150 and 300 hPa. We found that both heterogeneous and homogeneous nucleation experiments at higher temperatures (>205 K) could generally be modeled consistently with either a constant deposition coefficient or the DiSKICE model assuming growth on isometric crystals via abundant surface dislocations. Lower-temperature experiments showed more significant deviations from any depositional growth model, with different ice growth rates for heterogeneous and homogeneous nucleation experiments.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

A fractional model for anomalous diffusion with increased variability: Analysis, algorithms and applications to interface problems

Fractional equations have become the model of choice in several applications where heterogeneities at the microstructure result in anomalous diffusive behavior at the macroscale. Here, we introduce a new fractional operator characterized by a doubly-variable fractional order and possibly truncated interactions. Under certain conditions on the model parameters and on the regularity of the fractional order we show that the corresponding Poisson problem is well-posed. Additionally, we introduce a finite element discretization and describe an efficient implementation of the finite-element matrix assembly in the case of piecewise constant fractional order. Through several numerical tests, we illustrate the improved descriptive power of this new operator across media interfaces. Furthermore, we present one-dimensional and two-dimensional h-convergence results that show that the variable-order model has the same convergence behavior as the constant-order model.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Generative design of de novo proteins based on secondary-structure constraints using an attention-based diffusion model

We report two generative deep-learning models that predict amino acid sequences and 3D protein structures on the basis of secondary-structure design objectives via either the overall content or the per-residue structure. Both models are robust regarding imperfect inputs and offer de novo design capacity because they can discover new protein sequences not yet discovered from natural mechanisms or systems. The residue-level secondary-structure design model generally yields higher accuracy and more diverse sequences. These findings suggest unexplored opportunities for protein designs and functional outcomes within the vast amino acid sequences beyond known proteins. Our models, based on an attention-based diffusion model and trained on a dataset extracted from experimentally known 3D protein structures, offer numerous downstream applications in the conditional generative design of various biological or engineering systems. Future work could include additional conditioning and an exploration of other functional properties of the generated proteins for various properties beyond structural objectives.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1989

Photochemical stability of CO2 in the Martian atmosphere - Reevaluation of the eddy diffusion coefficient and the role of water vapor

Theoretical models of CO2 photodissociation in the atmosphere of Mars are developed and analyzed, with a focus on the conditions prevailing during the Mariner 6/7 experiments. The aeronomy of Martian CO2 is reviewed; the atomic O distribution in the upper atmosphere is characterized; the construction of the basic model is described; and simulation results are presented in extensive tables and graphs and discussed in detail. The vertical eddy-diffusion coefficient corresponding to the estimated upper-atmosphere O density (1-2 percent at 135 km) is found to be about 5 x 10 to the 7th sq cm/sec, and HO(x) is found to play a significant role in catalyzing the recombination of CO and O to form CO2. The reasons why the model overpredicts the production of HO(x) and hence of CO2 are explored.

Shimazaki, Tatsuo↗

DOE OSTI2014

Numerical study of transition to supersonic flows in the edge plasma

The plasma scrape-off layer (SOL) in a tokamak is characterized by ion flow down a long narrow flux tube terminating on a solid surface. The ion flow velocity along a magnetic field line can be equal to or greater than sonic at the entrance of a Debye sheath or upstream in the presheath. This paper presents a numerical study of the transition between subsonic and supersonics flows. A quasineutral one-dimensional (1D) fluid code has been used for modeling of plasma transport in the SOL along magnetic field lines, both in steady state and under transient conditions. The model uses coupled equations for continuity, momentum, and energy balance with ionization, radiation, charge exchange, and recombination processes. The recycled neutrals are described in the diffusion approximation. Standard Bohm sheath criterion is used as boundary conditions at the material surface. Three conditions conducive for the generation of supersonic flows in SOL plasmas have been explored. It is found that in steady state high (attached) and low (detached) divertor temperatures cases, the role of particle, momentum, and energy loss is critical. For attached case, the appearance of shock waves in the divertor region if the incoming plasma flow is supersonic and its effect on impurity retention is presented. In the third case, plasma expansion along the magnetic field can yield time-dependent supersonic solutions in the quasineutral rarefaction wave. Such situations can arise in the parallel transport of intermittent structures such as blobs and edge localized mode filaments along field lines.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS2017

Anticipated Electrical Environment at Phobos: Nominal and Solar Storm Conditions

A passing coronal mass ejection (CME) will manifest a different response at an airless body compared to a magnetized planet. Specifically,because the regolith-rich surfaces of airless bodies are directly exposed to the variations in the plasma flow, the surfaces are found to undergo anomalous surface charging during the passing of CME fast plasma events. In this study, we model the surface charging expected at Phobos for nominal solar wind conditions and also those associated with disturbed solar wind conditions during the passage of a CME similar to that observed by MAVEN at Mars in early March 2015. We use an ambipolar diffusion model to examine the development of the trailing wake void in the plasma flow behind Phobos and the formation of mini-wakes within obstruction regions like Stickney Crater. We also consider the roving of an astronaut in Stickney Crater for Phobos positioned near 10 hours Local Time relative to Mars. We examine the plasma dissipation of the collected astronaut charge from contact electrification with the regolith.

Phobos; Surface chargin↗

DOE OSTI2023

Cooperative diffusion in body-centered cubic iron in Earth and super-Earths’ inner core conditions

Abstract The physical chemistry of iron at the inner-core conditions is key to understanding the evolution and habitability of Earth and super-Earth planets. Based on full first-principles simulations, we report cooperative diffusion along the longitudinally fast ⟨ 111 ⟩ directions of body-centered cubic (bcc) iron in temperature ranges of up to 2000–4000 K below melting and pressures of ∼300–4000 GPa. The diffusion is due to the low energy barrier in the corresponding direction and is accompanied by mechanical and dynamical stability, as well as strong elastic anisotropy of bcc iron. These findings provide a possible explanation for seismological signatures of the Earth’s inner core, particularly the positive correlation between P wave velocity and attenuation. The diffusion can also change the detailed mechanism of core convection by increasing the diffusivity and electrical conductivity and lowering the viscosity. The results need to be considered in future geophysical and planetary models and should motivate future studies of materials under extreme conditions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2016

Broadband light sources based on InAs/InGaAs metamorphic quantum dots

We propose a design for a semiconductor structure emitting broadband light in the infrared, based on InAs quantum dots (QDs) embedded into a metamorphic step-graded In{sub x}Ga{sub 1−x}As buffer. We developed a model to calculate the metamorphic QD energy levels based on the realistic QD parameters and on the strain-dependent material properties; we validated the results of simulations by comparison with the experimental values. On this basis, we designed a p-i-n heterostructure with a graded index profile toward the realization of an electrically pumped guided wave device. This has been done by adding layers where QDs are embedded in In{sub x}Al{sub y}Ga{sub 1−x−y}As layers, to obtain a symmetric structure from a band profile point of view. To assess the room temperature electro-luminescence emission spectrum under realistic electrical injection conditions, we performed device-level simulations based on a coupled drift-diffusion and QD rate equation model. On the basis of the device simulation results, we conclude that the present proposal is a viable option to realize broadband light-emitting devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2016

Report on simulation of fission gas and fission product diffusion in UO 2

In UO 2 nuclear fuel, the retention and release of fission gas atoms such as xenon (Xe) are important for nuclear fuel performance by, for example, reducing the fuel thermal conductivity, causing fuel swelling that leads to mechanical interaction with the clad, increasing the plenum pressure and reducing the fuel–clad gap thermal conductivity. We use multi-scale simulations to determine fission gas diffusion mechanisms as well as the corresponding rates in UO 2 under both intrinsic and irradiation conditions. In addition to Xe and Kr, the fission products Zr, Ru, Ce, Y, La, Sr and Ba have been investigated. Density functional theory (DFT) calculations are used to study formation, binding and migration energies of small clusters of Xe atoms and vacancies. Empirical potential calculations enable us to determine the corresponding entropies and attempt frequencies for migration as well as investigate the properties of large clusters or small fission gas bubbles. A continuum reaction-diffusion model is developed for Xe and point defects based on the mechanisms and rates obtained from atomistic simulations. Effective fission gas diffusivities are then obtained by solving this set of equations for different chemical and irradiation conditions using the MARMOT phase field code. The predictions are compared to available experimental data. The importance of the large Xe U3O cluster (a Xe atom in a uranium + oxygen vacancy trap site with two bound uranium vacancies) is emphasized, which is a consequence of its high mobility and high binding energy. We find that the Xe U3O cluster gives Xe diffusion coefficients that are higher for intrinsic conditions than under irradiation over a wide range of temperatures. Under irradiation the fast-moving Xe U3O cluster recombines quickly with irradiation-induced interstitial U ions, while this mechanism is less important for intrinsic conditions. The net result is higher concentration of the Xe U3O cluster for intrinsic conditions than under irradiation. We speculate that differences in the irradiation conditions and their impact on the Xe U3O cluster can explain the wide range of diffusivities reported in experimental studies. However, all vacancy-mediated mechanisms underestimate the Xe diffusivity compared to the empirical radiation-enhanced rate used in most fission gas release models. We investigate the possibility that diffusion of small fission gas bubbles or extended Xe-vacancy clusters may give rise to the observed radiation-enhanced diffusion coefficient. These studies highlight the importance of U divacancies and an octahedron coordination of uranium vacancies encompassing a Xe fission gas atom. The latter cluster can migrate via a multistep mechanism with a rather low effective barrier, which together with irradiation-induced clusters of uranium vacancies, gives rise to the irradiation-enhanced diffusion coefficient observed in experiments.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗