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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 487 records · Page 27
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

MO-AB-BRA-02: Modeling Nanoparticle-Eluting Spacer Degradation During Brachytherapy Application with in Situ Dose-Painting

Purpose: Brachytherapy application with in situ dose-painting using gold nanoparticles (GNP) released from GNP-loaded brachytherapy spacers has been proposed as an innovative approach to increase therapeutic efficacy during brachytherapy. This work investigates the dosimetric impact of slow versus burst release of GNP from next generation biodegradable spacers. Methods: Mathematical models were developed based on experimental data to study the release of GNP from a spacer designed with FDA approved poly(lactic-co-glycolic acid) (PLGA) polymer. The diffusion controlled released process and PLGA polymer degradation kinetics was incorporated in the calculations for the first time. An in vivo determined diffusion coefficient was used for determining the concentration profiles and corresponding dose enhancement based on initial GNP-loading concentrations of 7 mg/g. Results: The results showed that there is significant delay before the concentration profile of GNP diffusion in the tumor is similar to that when burst release is assumed as in previous studies. For example, in the case of burst release after spacer administration, it took up to 25 days for all the GNP to be released from the spacer using diffusion controlled release process only. However, it took up to 45 days when a combined model for both diffusion and polymer degradation processes was used. Based on the tumor concentration profiles, a significant dose enhancement factor (DEF >20%), could be attained at a tumor distances of 5 mm from a spacer loaded with 10 nm GNP sizes. Conclusion: The results highlight the need to take the slow release of GNP from spacers and factors such as biodegradation of polymers into account in research development of GNP-eluting spacers for brachytherapy applications with in-situ dose-painting using gold nanoparticles. The findings suggest that I-125 may be the more appropriate for such applications given the relatively longer half-live compared to other radioisotopes like Pd-103 and Cs-131.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

Smoothed particle hydrodynamics modeling and analysis of oxide reduction process for uranium oxides

A common kinetic feature for oxide reduction chemical/electrochemical processes is oxygen transport via a porous metallic layer, which has been considered as a rate-determining step for reducing uranium oxides to metallic uranium. Accounting this kinetic behavior must involve the resolution of the moving reactive interface between shrinking oxide and expanding metal phases. This study presents a numerical model using smoothed particles hydrodynamics (SPH) to effectively deal with the evolution of the shrinking core reaction interface and oxygen transport via mass transfer of lithium oxide (Li 2 O) species in multiple mass transfer domains. We successfully validated the proposed model against a theoretical derivation for the oxide reduction process handling a shrinking oxide core with molten salt and metal ash medium on a simple planar geometry. Armed with successful validation results, the model examined a realistic reactant geometry to extend the arguments beyond the one-dimensional analyses, allowing the proposed model to apply to general application scenarios with multi-dimensional geometry. Here, this study demonstrated that the proposed model could simulate and evaluate an arbitrary reaction basket design without iterative experimental trials, which is prohibitive for a scaled high-temperature molten salt study in an inert environment. The construct potentially provides not only deep insights on multiphysics behaviors governing the process dynamics but also a robust framework for evaluating and screening candidate basket designs in the most cost-effective manner.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2019

Study of the Effect of Doping with Iron on the Luminescence of Zinc-Selenide Single Crystals

The effect of doping with iron (thermal diffusion from a surface) on the luminescence of zinc-selenide single crystals in the wavelength range 0.44–0.72 μm and on the spatial distribution of luminescence centers are studied. By means of two-photon confocal microscopy, planar and volume maps of edge (exciton) and impurity–defect luminescence in the above-indicated spectral range are obtained for both doped and undoped crystals. It is shown that crystal regions containing a high iron concentration exhibit low-intensity luminescence in this range. It is found that, in the process of diffusion, several types of impurity–defect centers distributed in a complex way within the crystal bulk are formed. The nature of these centers is discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Modeling kinetic partitioning of secondary organic aerosol and size distribution dynamics: representing effects of volatility, phase state, and particle-phase reaction

Evidence is mounting that the majority of the climatically active aerosols are produced through the growth of smaller particles via secondary organic aerosol (SOA) formation from gas-to-particle conversion of anthropogenic and biogenic volatile organic compounds (VOCs). The timescale of SOA partitioning and the associated size distribution dynamics are expected to depend on the gas-phase oxidation of the precursor VOCs and their products, volatility of these organic solutes, composition and phase state of the pre-existing particles, and diffusivity and reactivity of the solute within the particle phase. This paper describes a new framework for modeling kinetic gas-particle partitioning of SOA, with an analytical treatment for the diffusion-reaction process within the particle phase. The formulation is amenable for eventual use in regional and global climate models, although it currently awaits implementation of the actual particle-phase reactions that are important for SOA formation. In the present work, the model is applied to investigate the competitive growth dynamics of the Aitken and accumulation mode particles while the Kelvin effect and coagulation are neglected for simplicity. The timescale of SOA partitioning and evolution of number and composition size distributions are evaluated for a range of solute volatilities (C*), particle-phase bulk diffusivities (Db), and particle-phase reactivity, as exemplified by a pseudo-first-order rate constant (kc). Results show that irreversible condensation of non-volatile organic vapors (equivalent to ) produces significant narrowing of the size distribution. At the other extreme, non-reactive partitioning of semi-volatile organic vapors is volume-controlled in which the final (equilibrium) size distribution simply shifts to the right on the diameter axis while its shape remains unchanged. However, appreciable narrowing of the size distribution may occur when the pre-existing particles are highly viscous semi-solids such that small particles reach quasi-equilibrium much faster than the large ones. In the case of reactive partitioning (finite ), the size distribution experiences permanent narrowing, which is especially pronounced for Db < 10-13 cm2 s-1 and kc > 0.01 s-1. As a result, both number and composition size distributions are needed to effectively constrain and evaluate the next generation of SOA models that treat phase state thermodynamics, particle-phase diffusion and particle-phase chemical reactions.

Zaveri, Rahul A.↗
DOE OSTI2023

Virtual Volumetric Additive Manufacturing (VirtualVAM)

Abstract Tomographic volumetric additive manufacturing (VAM) produces arbitrary 3D geometries by exposure of a rotating volume of photopolymer resin to tomographically‐patterned illumination. This enables high speed, layer‐less printing of parts from a wide range of photopolymers not amenable to layer‐by‐layer processes. Since the entire geometry is produced at once over the course of a few seconds to minutes, molecular diffusion length scales become significant to the printing process. Understanding these molecular reaction and diffusion processes is imperative for advancing VAM to a usable technology. These processes are experimentally very difficult to monitor and measure. Herein, VirtualVAM ‐ a simulation framework for modeling the tomographic VAM process, is developed and experimentally validated. VirtualVAM simulates reaction, diffusion, and heat generation processes over the course of a print with single‐voxel resolution. From a few experimentally‐determined input parameters and a set of images for projection, VirtualVAM is able to generate a large spatio‐temporal data set for any given tomographic VAM print. Using VirtualVAM, a number of experimentally‐unattainable aspects of the VAM process are investigated such as single‐voxel conversion profiles, effect of molecular oxygen, and stopping time determination. VirtualVAM also enables the optimization of exposure patterns to further improve contrast between in‐part and out‐of‐part delivered dose.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Bayesian learning with Gaussian processes for low-dimensional representations of time-dependent nonlinear systems

This work presents a data-driven method for learning low-dimensional time-dependent physics-based surrogate models whose predictions are endowed with uncertainty estimates. We use the operator inference approach to model reduction that poses the problem of learning low-dimensional model terms as a regression of state space data and corresponding time derivatives by minimizing the residual of reduced system equations. Standard operator inference models perform well with accurate training data that are dense in time, but producing stable and accurate models when the state data are noisy and/or sparse in time remains a challenge. Another challenge is the lack of uncertainty estimation for the predictions from the operator inference models. Our approach addresses these challenges by incorporating Gaussian process surrogates into the operator inference framework to (1) probabilistically describe uncertainties in the state predictions and (2) procure analytical time derivative estimates with quantified uncertainties. The formulation leads to a generalized least-squares regression and, ultimately, reduced-order models that are described probabilistically with a closed-form expression for the posterior distribution of the operators. The resulting probabilistic surrogate model propagates uncertainties from the observed state data to reduced-order predictions. Furthermore, we demonstrate the method is effective for constructing low-dimensional models of two nonlinear partial differential equations representing a compressible flow and a nonlinear diffusion–reaction process, as well as for estimating the parameters of a low-dimensional system of nonlinear ordinary differential equations representing compartmental models in epidemiology.

Data-driven model reduction↗
DOE OSTI2016

Short-range, overpressure-driven methane migration in coarse-grained gas hydrate reservoirs

Two methane migration mechanisms have been proposed for coarse-grained gas hydrate reservoirs: short-range diffusive gas migration and long-range advective fluid transport from depth. Herein we demonstrate that short-range fluid flow due to overpressure in marine sediments is a significant additional methane transport mechanism that allows hydrate to precipitate in large quantities in thick, coarse-grained hydrate reservoirs. Two-dimensional simulations demonstrate that this migration mechanism, short-range advective transport, can supply significant amounts of dissolved gas and is unencumbered by limitations of the other two end-member mechanisms. Here, short-range advective migration can increase the amount of methane delivered to sands as compared to the slow process of diffusion, yet it is not necessarily limited by effective porosity reduction as is typical of updip advection from a deep source.

58 GEOSCIENCES↗
DOE OSTI2020

Automated calculation and convergence of defect transport tensors

Defect diffusion is a key process in materials science and catalysis, but as migration mechanisms are often too complex to enumerate a priori, calculation of transport tensors typically have no measure of convergence and require significant end-user intervention. These two bottlenecks prevent high-throughput implementations essential to propagate model-form uncertainty from interatomic interactions to predictive simulations. In order to address these issues, we extend a massively parallel accelerated sampling scheme, autonomously controlled by Bayesian estimators of statewide sampling completeness, to build atomistic kinetic Monte Carlo models on a state-space irreducible under exchange and space group symmetries. Focusing on isolated defects, we derive analytic expressions for drift and diffusion coefficients, providing a convergence metric by calculating the Kullback–Leibler divergence across the ensemble of diffusion processes consistent with the sampling uncertainty. The autonomy and efficacy of the method is demonstrated on surface trimers in tungsten and Hexa-interstitials in magnesium oxide, both of which exhibit complex, correlated migration mechanisms.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Structures and diffusion of two-dimensional dusty plasmas on one-dimensional periodic substrates

Using numerical simulations, we examine the structure and diffusion of a two-dimensional dusty plasma (2DDP) in the presence of a one-dimensional periodic substrate (1DPS) as a function of increasing substrate strength. Both the pair correlation function perpendicular to the substrate modulation and the mean-squared displacement (MSD) of dust particles are calculated. It is found that both the structure and dynamics of 2DDP exhibit strong anisotropic effects, due to the applied 1DPS. As the substrate strength increases from zero, the structure order of dusty plasma along each potential well of 1DPS increases first probably due to the competition between the interparticle interactions and the particle-substrate interactions, and then decreases gradually, which may be due to the reduced dimensionality and the enhanced fluctuations. The obtained MSD along potential wells of 1DPS clearly shows three processes of diffusion in our studied 2DDP. Finally, between the initial ballistic and finally diffusive motion, there is the intermediate subdiffusion discovered here, which may result from the substrate-induced distortion of the caging dynamics.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Electrodeposition of Actinides on a Semiconductor Detector for Concentration Monitoring

Pyroprocessing is a promising technology for separation and recycle of actinides from spent nuclear fuel. It is being actively researched in the United States as well as the Republic of Korea for possible implementation into a closed nuclear fuel cycle. The features of the chemical technology behind pyro-processing, unfortunately, present difficulties for real time accounting of actinides. Development of optimal process monitoring technology and safeguards approaches are, thus, a high priority for completing the development of the overall process technology. Real time monitoring of actinide concentrations in the molten salt electro-refiners is particularly important to achieve because of the potential for multiple significant quantities of plutonium in the molten salt. To address this need, development of a semiconductor detector for real-time monitoring of actinides in molten chloride salt (LiCl-KCl) is being conducted. Towards this end, a novel alpha spectroscopy detection system is being developed using wide band-gap semiconductor material, such as GaN or SiC, with a Boron-Doped-Diamond (BDD) contact. The objective is to deposit a thin layer of actinides onto the BDD layer, which will be used to measure the alpha particle spectrum that will distinguish individual actinides and their concentration. In the first stage, the actinide electrodeposition onto a surrogate material for the detector has been undertaken. While this project is in its very early states, a couple of observations have been made. One is that the electrodeposition is a slow, diffusion-controlled process. Therefore the deposit should be as thin (≅1 m) as the alpha spectroscopy permits (the resolution gets inferior with lesser number of atoms). Also, applied potentials should not be too negative; otherwise the deposit does not adhere well to the surface. The application of this method to measuring actinides in molten salt appears to be feasible, and a considerable amount of further investigation is planned. (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2018

Percolation transition in carbon composite on the basis of fullerenes and exfoliated graphite

The electrical conductivity of a carbon composite on the basis of C{sub 60} fullerenes and exfoliated graphite is investigated in the range of relative contents of components from 0 to 100%. The samples are obtained by the thermal treatment of the initial dispersed mixtures in vacuum in the diffusion–adsorption process and their further cold pressing. The resistivity of the samples gradually increases with an increase in the fraction of fullerenes, and a sharp transition from the conductive state to the dielectric one is observed after achieving certain concentrations of C{sub 60}. The interpretation of the results within the percolation theory makes it possible to evaluate the percolation threshold (expressed as a relative content of graphite) as equal to 4.45 wt % and the critical conductivity index as equal to 1.85 (which is typical for three-dimensional two component disordered media including those having pores).

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

A Nth-order linear algorithm for extracting diffuse correlation spectroscopy blood flow indices in heterogeneous tissues

Conventional semi-infinite analytical solutions of correlation diffusion equation may lead to errors when calculating blood flow index (BFI) from diffuse correlation spectroscopy (DCS) measurements in tissues with irregular geometries. Very recently, we created an algorithm integrating a Nth-order linear model of autocorrelation function with the Monte Carlo simulation of photon migrations in homogenous tissues with arbitrary geometries for extraction of BFI (i.e., αD{sub B}). The purpose of this study is to extend the capability of the Nth-order linear algorithm for extracting BFI in heterogeneous tissues with arbitrary geometries. The previous linear algorithm was modified to extract BFIs in different types of tissues simultaneously through utilizing DCS data at multiple source-detector separations. We compared the proposed linear algorithm with the semi-infinite homogenous solution in a computer model of adult head with heterogeneous tissue layers of scalp, skull, cerebrospinal fluid, and brain. To test the capability of the linear algorithm for extracting relative changes of cerebral blood flow (rCBF) in deep brain, we assigned ten levels of αD{sub B} in the brain layer with a step decrement of 10% while maintaining αD{sub B} values constant in other layers. Simulation results demonstrate the accuracy (errors < 3%) of high-order (N ≥ 5) linear algorithm in extracting BFIs in different tissue layers and rCBF in deep brain. By contrast, the semi-infinite homogenous solution resulted in substantial errors in rCBF (34.5% ≤ errors ≤ 60.2%) and BFIs in different layers. The Nth-order linear model simplifies data analysis, thus allowing for online data processing and displaying. Future study will test this linear algorithm in heterogeneous tissues with different levels of blood flow variations and noises.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Fracture Toughness of Thick Boride Layers Estimated by the Cross-Sectioned Scratch Test

New results about the fracture toughness (K{sub c}) of thick boride layers estimated by the cross-sectioned scratch test are presented in this study. The FeB-Fe{sub 2}B layers developed at the surface of borided AISI 1018 and AISI 1045 steels and the Fe{sub 2}B layer formed on the borided AISI 1045 steel exposed to a diffusion annealing process (DAP) were used for this purpose. The cross-sectioned scratch tests were performed with a Vickers diamond stylus drawn across the thick boride layer under a constant load to produce a half-cone-shaped fracture near to the top surface of the borided steels. The height of the half-cone-shaped fracture as a function of the cross-sectioned scratch loads was used to determine the fracture toughness of the FeB and Fe{sub 2}B layers. The results showed a fracture resistance of ∼2.8 MPa√m for the FeB layer formed at the surface of borided AISI 1045 steel. Likewise, the effect of the DAP on the surface of the borided AISI 1045 steel promoted the formation of an exclusively Fe{sub 2}B layer, with an increase in the fracture toughness of the whole boride layer around 5 MPa√m. Finally, the principle of the technique can be used to minimize the influence of the anisotropic properties on the fracture toughness along the depth of boride layers.

36 MATERIALS SCIENCE↗
DOE OSTI2020

An Improved Model For Determining Salinity Recharge Time for Deep Borehole Disposal - 20405

In a previous publication (K. P. Travis, D. Burley and F. G. F. Gibb, WM2017 Conference, Phoenix Arizona paper no. 17480) we introduced a numerical model to estimate the time it would take for a pressure perturbation to subside following its creation from the construction of a deep geological borehole in water-saturated rock. The model was based on the notion of a point source of momentum - a solution of the time-dependent pressure-diffusion equation. Using the model, we estimated that it would take on the order of 10 k years for physical equilibrium to become re-established following the sinking of a 5 km borehole in granite. The significance of such a model is that it places an upper bound on the lifetime required of a borehole sealing system - a necessary input to a borehole post-closure safety case assessment. No engineered sealing system has ever been devised which is capable of retaining its sealing properties for 10 half-lives of long-lived radioisotopes in spent fuel or high-level waste. One of the key advantages of disposing of nuclear waste via Deep Borehole Disposal (DBD) is the natural sealing provided by density stratified groundwater. Upon sinking of a borehole, and subsequent filling with fresh water, brine or drilling mud, this natural barrier may be temporarily damaged. Over time, fresh brine from the far-field will flow towards or away from the hole (driven by a pressure gradient) and will eventually re-establish the original salinity gradient. It follows that the engineered seals need last only as long as the time required for this salinity gradient to reset itself. One of the limitations of our previous model was the use of a static boundary condition on the borehole wall. The model used a boundary pressure which varied quadratically with depth (arising from differences between the pressure of a column of fresh water in the borehole and that of a column of brine in the host rock). However as brine replaces fresh water in the borehole (driven by a pressure gradient), the boundary function must change with time. We now introduce an improved model which takes this time dependent boundary condition into account. The model also takes into account the time taken for a mixture of brine and fresh water to re-establish chemical equilibrium through the process of diffusion. The paper contains the mathematical details of our new iterative model as well as results showing the time taken to reach steady state, and concentration profiles for the components of the brine-filled borehole as a function of time together with a discussion on the implications of the results for developing a post-closure safety assessment for DBD. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2025

Structural evolution and magnetic hardness of (Sm,Zr)(Fe,Co,Ti) 12 alloy particles via reduction-diffusion

The quest for achieving high coercivity in Sm(Fe,Co,Ti) 12 alloys, despite their inherent strong magnetocrystalline anisotropy, has posed significant challenges. Recently, (Sm,Zr)(Fe,Co,Ti) 12 monocrystalline particles have exhibited coercivity μ 0 H c > 1.2 T, showcasing promising prospects and significant potential for both manufacturing and research endeavors. This study delves into the structural evolution of (Sm,Zr)(Fe,Co,Ti) 12 (1:12) alloy particles made via the calciothermic reduction-diffusion synthesis process as influenced by the molar ratios of Ca atoms to O 2- ions (Ca/O), annealing time and annealing temperature. Critical insight that informs conditions to optimize the magnetic response is gained via systematic experimentation and advanced electron microscopy. Complex structural features, including core-shell morphologies and intricate multiphase compositions within individual particles, are unveiled. An optimal Ca/O ratio of 1.30 produces particles with a coercivity up to μ 0 H c = 1.63 T, while higher Ca/O ratios induce the formation of a Sm-rich TbCu 7 -type (1: 7 ) phase, which only partially transforms into the desired 1:12 phase during annealing. Persistent remnants of the 1:7 phase locally impact atomic structure, particle morphology, and coercivity. Furthermore, these findings underscore the complex interplay between synthesis parameters, resulting structures, and magnetic properties, informing the design and optimization of high-performance permanent magnets comprised of the (1:12) compound.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Diffusive shock acceleration and reconnection acceleration processes

Shock waves, as shown by simulations and observations, can generate high levels of downstream vortical turbulence, including magnetic islands. We consider a combination of diffusive shock acceleration (DSA) and downstream magnetic-island-reconnection-related processes as an energization mechanism for charged particles. Observations of electron and ion distributions downstream of interplanetary shocks and the heliospheric termination shock (HTS) are frequently inconsistent with the predictions of classical DSA. We utilize a recently developed transport theory for charged particles propagating diffusively in a turbulent region filled with contracting and reconnecting plasmoids and small-scale current sheets. Particle energization associated with the anti-reconnection electric field, a consequence of magnetic island merging, and magnetic island contraction, are considered. For the former only, we find that (i) the spectrum is a hard power law in particle speed, and (ii) the downstream solution is constant. For downstream plasmoid contraction only, (i) the accelerated spectrum is a hard power law in particle speed; (ii) the particle intensity for a given energy peaks downstream of the shock, and the distance to the peak location increases with increasing particle energy, and (iii) the particle intensity amplification for a particular particle energy, f(x,c/c{sub 0})/f(0,c/c{sub 0}), is not 1, as predicted by DSA, but increases with increasing particle energy. The general solution combines both the reconnection-induced electric field and plasmoid contraction. The observed energetic particle intensity profile observed by Voyager 2 downstream of the HTS appears to support a particle acceleration mechanism that combines both DSA and magnetic-island-reconnection-related processes.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Radiolytic degradation of 240 Plutonium and 242 Plutonium oxalates

Raman, FTIR, and diffuse reflectance spectroscopy were used to study the auto-radiolytic degradation of 240 Pu and 242 Pu oxalates. The significant differences in the lifetimes of 240 Pu and 242 Pu enabled the differentiation between environmental and radiolytic mechanisms. 240 Pu oxalates were observed to decompose to PuOCO 3 at intermediate times (~ 20 weeks) followed by partial conversion to PuO 2 at times greater than one year. Atmospheric oxidation was shown to be the primary decomposition mechanism for 242 Pu(IV) oxalate, and the alpha radiolysis of aquo and oxalate ligands serves as a secondary decomposition mechanism. In conclusion, this study offers a fresh perspective on radiolytic aging, which is crucial for long-term storage applications.

Analytical Techniques in Art Conservation↗