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All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Constitutive Modeling for Hot Working Behavior of SP-700 Titanium Alloy

In this paper, the constitutive modeling and hot deformation behavior of SP-700 titanium alloy was investigated by performing isothermal hot compression tests in the temperature range of 700-950 °C and strain rates of 0.001, 0.1, and 1 s{sup −1}. The flow curves of the alloy indicated that the yield point phenomenon occurs at strain rates of 0.1 and 1 s{sup −1}. The friction, adiabatic heating, and stroke-rate controlling effects were eliminated from the raw data. Then, three types of phenomenological constitutive models, considering the compensation of strain, were used to predict the flow stresses of the alloy. The correlation coefficients (R{sup 2}) of the measured and predicted results for the power-law, hyperbolic-sine law, and dynamic softening models were found to be 0.9790, 0.9883, and 0.9877, respectively. The corresponding average absolute relative errors (AARE) were 6.3, 5.9, and 7.45%, respectively. The flow softening behavior of SP-700 alloy was modeled using the combined hyperbolic-sine law and dynamic softening model approach. The predicted flow stresses were in a good agreement with the experimental data, indicated that the developed models can accurately characterize flow behavior of the alloy. In addition, the strain-rate sensitivity (m) distribution map of the alloy was obtained by plotting the m-value against temperature and strain rate in the form of a contour map. There was the maximum of m-value (0.36) in the temperature ranges of 700-715 and 837-875 °C, and strain rates of 0.001-0.006 s{sup −1}. The microstructure of hot deformed at 700 °C mainly consists of globularized and lamellar α phase, while dynamic globularization was completed at 800 °C. The hot deformation activation energy of the alloy in α/β region (305.5 kJ mol{sup −1}) was higher than that in single-phase β region (165.2 kJ mol{sup −1}) due to the globularization of lamellar α.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Path Forward for Groundwater Compliance Strategy at the Tuba City, Arizona, Disposal Site - 19581

The Tuba City, Arizona, Disposal Site is located in the Navajo Nation and near the Hopi Reservation. A uranium mill operated at the site from 1956 to 1966. During the operational period, mill tailings were slurried to an unlined impoundment. Excess slurry water was transferred to unlined evaporation ponds. Groundwater contamination resulting from the infiltration of fluids in the mill tailings impoundment and evaporation ponds was characterized in the 1990's. The site's Groundwater Compliance Action Plan was prepared in 1999, and a groundwater extraction and treatment system was constructed in 2002. Issues with aquifer productivity and treatment plant reliability led to the suspension of operations in 2014. The limitations of the remediation system prompted a realization that the site conceptual model should be reevaluated. An integrated study to better understand the geochemical and hydrologic factors affecting contaminant transport, to support the development of a new groundwater compliance strategy, was initiated in 2017 and is ongoing. In addition to the groundwater science components, the study included the evaluation of enhanced evaporation methods. The integrated evaluation will lead to refinement of the site groundwater flow model and development of a contaminant transport model and subsequent development of remedial alternatives. Remedial alternatives will be evaluated to determine a new groundwater compliance strategy. The objectives of geochemical testing were to confirm and quantify geochemical reactions controlling uranium fate and transport. These reactions are important because they control the distribution of uranium on the solid phase; potential for release from the solid phase; mobility of uranium in the water phase; and potential for uranium redistribution onto the currently uncontaminated solid phase. A key outcome is the change in understanding of the mass of uranium in the subsurface that is potentially soluble. These results contradict the previous basis for remediation: that uranium was almost exclusively present in soluble form, within the boundaries of the contaminant plume. Testing showed that uranium sorption downgradient from the plume was measurable but relatively minimal. The movement of other mill-related constituents (nitrate, sulfate, alkalinity) results in the dissolution of naturally occurring uranium and a higher than background concentration of uranium in groundwater. These constituents are not subject to sorption, and their downgradient concentrations are reduced only by diffusion and dispersion. The geochemical testing provides conceptual and quantitative information on potential plume migration. While the testing revealed the potential availability of uranium contaminant sources, the aquifer buffering capacity, pH, and presence of oxygen in groundwater may, individually or in combination, be controlling factors for plume movement. Evaluation of evaporative treatment alternatives was undertaken to determine one or more sustainable and efficient methods capable of treating 151 liters per minute (L/min) (40 gallons per minute), the annual average flow rate. In addition to establishing the baseline capacity for evaporation using the site's existing pond, prospective methods of enhanced evaporation included preheating water before inflow to the evaporation pond, vertical circulation in the pond, dye addition, and Wind-Aided Intensified Evaporation. Consideration of a 151 L/min evaporative treatment arose from previous analysis of extraction well production rates and contaminant mass removal, which indicated that about 80% contaminant removal, relative to full-scale operation of the site's groundwater treatment plant, could be achieved with a smaller capacity system. The lower-flow evaporative option also represented a potentially more sustainable treatment system in comparison to restarting or reconfiguring the groundwater treatment plant. Aquifer pumping tests were designed to develop or improve estimates of hydraulic properties such as transmissivity, horizontal and vertical hydraulic conductivity, storativity, and storage coefficient. Testing involved pumping from one well at a constant flow rate for up to 5 days while monitoring groundwater drawdown in the pumping well and five surrounding wells and then shutting down the pumping well to observe groundwater recovery. The aquifer pumping test results provide insight regarding the hydraulics of the saturated zone. The saturated zone is in a low-conductivity formation with preferential flow in the horizontal direction. The aquifer exhibits low vertical conductance. The use of AQTESOLV software indicates that the saturated zone is a layered system due to the cross-bedded sand-grain orientation within the Navajo Sandstone. These indicators of limited vertical flow provide a potential justification for the observed depth of the contaminant plume of 15-46 meters (50-150 feet) below ground surface). Given the relatively low vertical conductance, groundwater extraction should be focused on the upper portions of the saturated zone. Aquifer response testing provided an improved understanding of aquifer characteristics. However, the primary objective, to identify optimal groundwater extraction strategies, has not been fully addressed. A list of path forward activities for hydrologic analyses was developed, with an overarching objective of providing input parameters for groundwater flow and contaminant transport modeling. Defensible predictions of contaminant transport, through modeling, are critical to the development of a new site groundwater compliance strategy. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2020

Optomechanical interaction in fibre lasers with micro-optomechanical resonance structures

We report the results of studies of fibre lasers with passive modulators based on light-excited micro-optomechanical resonance structures (micro-oscillators). It is shown that in fibre lasers based on active fibres doped with rare-earth elements (Er, Er/Yb, Yb, Nd), the optomechanical interaction of laser radiation with micro-oscillators of various types (fibre-optic, microvolume) leads to self-oscillations of the characteristics of laser radiation at frequencies of relaxation oscillations and intermode beats synchronised with the frequencies of elastic eigenoscillations of micro-oscillators. It is found that in an ultra-long erbium – ytterbium fibre laser with a nonlinear mirror based on a microcantilever, laser photothermal excitation of the second mode of elastic transverse oscillations of the microcantilever makes it possible to perform passive mode locking exclusively due to Q-switching of the laser cavity. Pulsed lasing with a controlled repetition rate (∼76 kHz), a pulse duration of 2 – 5 μs and an output energy of 0.1 μJ per pulse is implemented. Based on a simplified physical model of the indicated fibre lasers with micro-oscillators, we have developed an approximate mathematical model describing the regimes of passive mode locking of fibre lasers with micro-oscillators that play the role of mirrors with a nonlinear reflection coefficient in the laser cavity. The prospects for the development and application of the considered laser systems are discussed. (control of laser radiation parameters)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Scalar excursions in large-eddy simulations

Here, the range of values of scalar fields in turbulent flows is bounded by their boundary values, for passive scalars, and by a combination of boundary values, reaction rates, phase changes, etc., for active scalars. The current investigation focuses on the local conservation of passive scalar concentration fields and the ability of the large-eddy simulation (LES) method to observe the boundedness of passive scalar concentrations. In practice, as a result of numerical artifacts, this fundamental constraint is often violated with scalars exhibiting unphysical excursions. The present study characterizes passive-scalar excursions in LES of a shear flow and examines methods for diagnosis and assesment of the problem. The analysis of scalar-excursion statistics provides support of the main hypothesis of the current study that unphysical scalar excursions in LES result from dispersive errors of the convection-term discretization where the subgrid-scale model (SGS) provides insufficient dissipation to produce a sufficiently smooth scalar field. In the LES runs three parameters are varied: the discretization of the convection terms, the SGS model, and grid resolution. Unphysical scalar excursions decrease as the order of accuracy of non-dissipative schemes is increased, but the improvement rate decreases with increasing order of accuracy. Two SGS models are examined, the stretched-vortex and a constant-coefficient Smagorinsky. Scalar excursions strongly depend on the SGS model. The excursions are significantly reduced when the characteristic SGS scale is set to double the grid spacing in runs with the stretched-vortex model. The maximum excursion and volume fraction of excursions outside boundary values show opposite trends with respect to resolution. The maximum unphysical excursions increase as resolution increases, whereas the volume fraction decreases. The reason for the increase in the maximum excursion is statistical and traceable to the number of grid points (sample size) which increases with resolution. In contrast, the volume fraction of unphysical excursions decreases with resolution because the SGS models explored perform better at higher grid resolution.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS2016

Soil Moisture Active Passive (SMAP) Project Algorithm Theoretical Basis Document SMAP L1B Radiometer Data Product: L1B_TB

The purpose of the Soil Moisture Active Passive (SMAP) radiometer calibration algorithm is to convert Level 0 (L0) radiometer digital counts data into calibrated estimates of brightness temperatures referenced to the Earth's surface within the main beam. The algorithm theory in most respects is similar to what has been developed and implemented for decades for other satellite radiometers; however, SMAP includes two key features heretofore absent from most satellite borne radiometers: radio frequency interference (RFI) detection and mitigation, and measurement of the third and fourth Stokes parameters using digital correlation. The purpose of this document is to describe the SMAP radiometer and forward model, explain the SMAP calibration algorithm, including approximations, errors, and biases, provide all necessary equations for implementing the calibration algorithm and detail the RFI detection and mitigation process. Section 2 provides a summary of algorithm objectives and driving requirements. Section 3 is a description of the instrument and Section 4 covers the forward models, upon which the algorithm is based. Section 5 gives the retrieval algorithm and theory. Section 6 describes the orbit simulator, which implements the forward model and is the key for deriving antenna pattern correction coefficients and testing the overall algorithm.

microwave radiometers↗
DOE OSTI2021

Cesium Ion Exchange Testing Using Crystalline Silicotitanate with Hanford Tank Waste 241-AP-107

At the time of this testing, the Low-Activity Waste Pretreatment System (LAWPS) was to provide for the initial production of immobilized low-activity waste by feeding Hanford tank supernate from tank farms to the Hanford Tank Waste Treatment and Immobilization Plant (WTP) Low-Activity Waste (LAW) Facility for immobilization. Washington River Protection Solutions requested that Hanford tank waste collected from tank 241-AP-107 (hereafter called AP-107) be processed using conceived pretreatment steps (suspended solids removal by filtration, Cs removal by ion exchange) then vitrified. A small-scale test platform to demonstrate the solids filtration, Cs removal, and LAW vitrification was constructed and installed at Pacific Northwest National Laboratory. Bench-scale ion exchange testing with approximately 9 L of AP-107 supernate was conducted using crystalline silicotitanate (CST) ion exchange media. The IONSIV R9140-B CST was provided by Honeywell UOP, LLC in 2018 (Batch 2081000057). The ion exchange media was first tested with simulant and was previously described. This report describes the Cs ion exchange batch contact and column test results with the AP-107 tank waste. Batch contact testing helps to evaluate CST performance on tank waste supernate prior to processing it in the ion exchange columns. Batch contacts were performed with the waste at four Cs concentrations at a phase ratio of 200 (liquid volume to exchanger mass) with AP-107. The distribution coefficient (K d ) at the equilibrium condition of 8.57 µg Cs/mL (AP-107 feed condition) was determined to be 669 mL AP-107/g CST. With a CST bed density of 1.00 g/mL, this K d corresponded to a predicted 50% Cs breakthrough of 669 bed volumes (BVs). The Cs load capacity at the equilibrium feed condition was determined to be 7.5 mg Cs/g dry CST. The column testing was prototypic to the intended LAWPS operations in a lead-lag column format, although on a small-scale basis with 10-mL CST beds. The feed was processed downflow through the lead column and then through the lag column at ~2.2 BV/h. Loading continued until the lag column reached the WTP waste acceptance criteria (WAC) for receiving supernatant waste for vitrification (a function of the Na and 137 Cs concentrations). For AP-107, the WAC is 0.114% of the influent 137 Cs concentration; this required a Cs decontamination factor of 876. The Cs effluent from the lag column reached the WAC after processing ~410 BVs. To keep the subsequent product effluent below the WAC, a replacement lag column was prepared, the lead column was removed from service (after processing a total of 471 BVs), the lag column was put into the lead column position, and the replacement lag column was installed. Feed processing continued and after another ~290 BVs the Cs effluent from the lag column again exceeded the WAC. In both cases, the lead columns only reached 25% Cs breakthrough before removal. Although 50% Cs breakthrough was not reached, this value was estimated and averaged based on extrapolation of the loading curves (640 BVs) and agreed within 4% of the predicted 50% Cs breakthrough from batch contact test results (669 BVs). Table ES.1 summarizes the observed column performance and relevant Cs loading characteristics.

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

MOSCATO Development and Integration in Fiscal Year 2025: Implementation of Multiphase, Multiphysics Modeling Capabilities for Molten Salt Systems

MOSCATO (Molten Salt Chemistry and Transport) is a multiphysics code that provides high-fidelity, coupled simulations of fluid flow, heat transfer, mass transfer, chemistry, electrochemical phenomena, and alloy corrosion for molten salt systems. In FY25, significant developments were made to the code package, enhancing its capabilities for modeling all relevant phenomena within operating moltens salt reactors (MSRs). The developments and activities in FY25 included: 1. Implementation of Level-Set methods to enable modeling of single-bubble behavior in molten salts. In FY25, the Level-Set two-phase flow modeling implementation was improved to simulate single bubble behavior with molten salt media. The large density and viscosity ratios between typical gases and molten salt liquids present challenges for these types of numerical solvers. With enhancements to the pressure projection method, MOSCATO’s Level-Set solver was able to be successfully validated to experiments related to helium bubble rise in stagnant molten salt. The simulated bubble rising velocity showed reasonable good agreement with experimental measurements. The bubble shape and dynamics were also visually compared with experimental snapshots, demonstrating a good qualitative match. 2. Generation of mass transfer correlations for multiphase flow systems. To enable calculations of the tritium transport across the interface between gas bubbles and salt, we modeled high- Schmidt-number mass transfer around a sphere across a broad range of Reynolds numbers. The mesh near the sphere surface was highly refined to resolve steep concentration gradients caused by the low diffusion coefficient. Literature-based mass transfer correlations were compared with the numerical results, and modifications were proposed to improve agreement, particularly at higher Schmidt numbers. These mass transfer correlations were subsequently provided to other national laboratories to help enable high quality mass transfer simulations using lower-order solvers under development within the NEAMS program. 3. Preliminary implementation of a bubbly flow solver. To model bubbly flow in molten salt, we implemented a bubbly flow solver for void fractions less than 5%. To do so, an algebraic relative velocity model that assumes small bubbles with rapid momentum equilibration was added to MOSCATO to compute bubble velocities. Preliminary comparisons with experimental data showed reasonable agreement, and further improvements are underway. 4. Generation of mass transfer correlations for MSRE subchannel The Molten-Salt Reactor Experiment (MSRE) was a landmark historical project that demonstrated the feasibility of molten-salt reactor technology. The MSRE campaign also generated a significant body of experimental data and reports that continue to support molten-salt–related research. In this report, the MSRE core subchannel was used as the reference geometry for a mass transfer study performed with MOSCATO. The geometry and computational mesh were adapted from a previous study, providing adequate resolution for the relatively low Reynolds number in this case. Additional mesh refinement was applied to reach higher Schmidt numbers, enabling the derivation of a reliable mass-transfer correlation for the present scenario. 5. Simulations of oxygen ingressions into molten salt. In the previous fiscal year, we initiated a study to simulate oxygen ingression in stagnant salt. As oxygen enters the salt through its surface, it reacts with Ce 3+ to form solid CeO 2 and other reaction products. To more fully capture the complex diffusion-convection-reaction mechanisms, capabilities for modeling natural convection in the salt vessel were added. These were needed as the flow of the ingressed gas induced flow in the salt caused by surface shear and non-isothermal effects. With these updated physics in place, we were able to successfully reproduce the experimental results for the rate of change of CeCl 3 concentrations versus time. 6. Flow corrosion model validation. In FY24, MOSCATO’s corrosion model was validated against static corrosion experiments. In FY25, this work was extended to a flow corrosion experiment, where FLiNaK salt was driven by natural convection, with initial salt impurities to initiate corrosion. Despite uncertainties in parameters such as elemental diffusion coefficients in the alloy and unknown H + concentrations, the simulations achieved good agreement with experimental results, especially in predicting sample mass losses.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

A quantitative risk assessment framework for fault reactivation in underground hydrogen storage: Coupled simulation and deep learning approach

Underground hydrogen storage (UHS) is emerging as a critical solution for large-scale energy storage. However, like all subsurface fluid injection activities, UHS poses the risk of injection-induced fault reactivation. Accurate risk assessment is essential to ensuring the safety and efficiency of UHS operations. This study presents the development of deep-learning surrogate models for fault reactivation prediction in UHS, trained on a comprehensive database of fully coupled fluid flow-geomechanics simulations. Our findings reveal that analytical models often yield unreliable estimates, with errors up to 54% in the allowable injection pressure, potentially leading to a 40% reduction in UHS operational capacity. The developed surrogate models were incorporated into a quantitative risk assessment (QRA) framework, enabling probabilistic evaluation of fault reactivation risk while accounting for uncertainties in the input variables. Site-specific features, such as horizontal stress gradients, fault’s dip and strike angles, and operational parameters like bottom-hole injection pressure and well-fault distance, were identified as the primary drivers of fault reactivation across various stress regimes. Whereas other hydraulic, geological, and poroelastic reservoir properties were found to have a secondary impact. Notably, we observed that the risk of fault reactivation for a critically oriented fault with a static friction coefficient greater than 0.55 remains below 10% in a normal faulting stress regime. However, the risk significantly increases as the stress regime transitions from normal to strike-slip and ultimately to reverse faulting conditions. These findings underscore the importance of rigorous site characterization and comprehensive QRA evaluations to optimize UHS performance and minimize geomechanical risks.

25 ENERGY STORAGE↗
DOE OSTI2022

Computational Imaging for Intelligence in Highly Scattering Aerosols (Final Report)

Natural and man-made degraded visual environments pose major threats to national security. The random scattering and absorption of light by tiny particles suspended in the air reduces situational awareness and causes unacceptable down-time for critical systems and operations. To improve the situation, we have developed several approaches to interpret the information contained within scattered light to enhance sensing and imaging in scattering media. These approaches were tested at the Sandia National Laboratory Fog Chamber facility and with tabletop fog chambers. Computationally efficient light transport models were developed and leveraged for computational sensing. The models are based on a weak angular dependence approximation to the Boltzmann or radiative transfer equation that appears to be applicable in both the moderate and highly scattering regimes. After the new model was experimentally validated, statistical approaches for detection, localization, and imaging of objects hidden in fog were developed and demonstrated. A binary hypothesis test and the Neyman-Pearson lemma provided the highest theoretically possible probability of detection for a specified false alarm rate and signal-to-noise ratio. Maximum likelihood estimation allowed estimation of the fog optical properties as well as the position, size, and reflection coefficient of an object in fog. A computational dehazing approach was implemented to reduce the effects of scatter on images, making object features more readily discernible. We have developed, characterized, and deployed a new Tabletop Fog Chamber capable of repeatably generating multiple unique fog-analogues for optical testing in degraded visual environments. We characterized this chamber using both optical and microphysical techniques. In doing so we have explored the ability of droplet nucleation theory to describe the aerosols generated within the chamber, as well as Mie scattering theory to describe the attenuation of light by said aerosols, and correlated the aerosol microphysics to optical properties such as transmission and meteorological optical range (MOR). This chamber has proved highly valuable and has supported multiple efforts inclusive to and exclusive of this LDRD project to test optics in degraded visual environments. Circularly polarized light has been found to maintain its polarization state better than linearly polarized light when propagating through fog. This was demonstrated experimentally in both the visible and short-wave infrared (SWIR) by imaging targets made of different commercially available retroreflective films. It was found that active circularly polarized imaging can increase contrast and range compared to linearly polarized imaging. We have completed an initial investigation of the capability for machine learning methods to reduce the effects of light scattering when imaging through fog. Previously acquired experimental long-wave images were used to train an autoencoder denoising architecture. Overfitting was found to be a problem because of lack of variability in the object type in this data set. The lessons learned were used to collect a well labeled dataset with much more variability using the Tabletop Fog Chamber that will be available for future studies. We have developed several new sensing methods using speckle intensity correlations. First, the ability to image moving objects in fog was shown, establishing that our unique speckle imaging method can be implemented in dynamic scattering media. Second, the speckle decorrelation over time was found to be sensitive to fog composition, implying extensions to fog characterization. Third, the ability to distinguish macroscopically identical objects on a far-subwavelength scale was demonstrated, suggesting numerous applications ranging from nanoscale defect detection to security. Fourth, we have shown the capability to simultaneously image and localize hidden objects, allowing the speckle imaging method to be effective without prior object positional information. Finally, an interferometric effect was presented that illustrates a new approach for analyzing speckle intensity correlations that may lead to more effective ways to localize and image moving objects. All of these results represent significant developments that challenge the limits of the application of speckle imaging and open important application spaces. A theory was developed and simulations were performed to assess the potential transverse resolution benefit of relative motion in structured illumination for radar systems. Results for a simplified radar system model indicate that significant resolution benefits are possible using data from scanning a structured beam over the target, with the use of appropriate signal processing.

58 GEOSCIENCES↗
NASA NTRS2011

Advanced High-Temperature Flexible TPS for Inflatable Aerodynamic Decelerators

Typical entry vehicle aeroshells are limited in size by the launch vehicle shroud. Inflatable aerodynamic decelerators allow larger aeroshell diameters for entry vehicles because they are not constrained to the launch vehicle shroud diameter. During launch, the hypersonic inflatable aerodynamic decelerator (HIAD) is packed in a stowed configuration. Prior to atmospheric entry, the HIAD is deployed to produce a drag device many times larger than the launch shroud diameter. The large surface area of the inflatable aeroshell provides deceleration of high-mass entry vehicles at relatively low ballistic coefficients. Even for these low ballistic coefficients there is still appreciable heating, requiring the HIAD to employ a thermal protection system (TPS). This TPS must be capable of surviving the heat pulse, and the rigors of fabrication handling, high density packing, deployment, and aerodynamic loading. This paper provides a comprehensive overview of flexible TPS tests and results, conducted over the last three years. This paper also includes an overview of each test facility, the general approach for testing flexible TPS, the thermal analysis methodology and results, and a comparison with 8-foot High Temperature Tunnel, Laser-Hardened Materials Evaluation Laboratory, and Panel Test Facility test data. Results are presented for a baseline TPS layup that can withstand a 20 W/cm2 heat flux, silicon carbide (SiC) based TPS layup, and polyimide insulator TPS layup. Recent work has focused on developing material layups expected to survive heat flux loads up to 50 W/cm2 (which is adequate for many potential applications), future work will consider concepts capable of withstanding more than 100 W/cm2 incident radiant heat flux. This paper provides an overview of the experimental setup, material layup configurations, facility conditions, and planned future flexible TPS activities.

DelCorso, Joseph A.↗
DOE OSTI2019

Scaling methods for accelerating kinetic Monte Carlo simulations of chemical reaction networks

Various kinetic Monte Carlo algorithms become inefficient when some of the population sizes in a system are large, which gives rise to a large number of reaction events per unit time. In this work, we present a new acceleration algorithm based on adaptive and heterogeneous scaling of reaction rates and stoichiometric coefficients. The algorithm is conceptually related to the commonly used idea of accelerating a stochastic simulation by considering a subvolume λΩ (0 < λ < 1) within a system of interest, which reduces the number of reaction events per unit time occurring in a simulation by a factor 1/λ at the cost of greater error in unbiased estimates of first moments and biased overestimates of second moments. Our new approach offers two unique benefits. First, scaling is adaptive and heterogeneous, which eliminates the pitfall of overaggressive scaling. Second, there is no need for an a priori classification of populations as discrete or continuous (as in a hybrid method), which is problematic when discreteness of a chemical species changes during a simulation. The method requires specification of only a single algorithmic parameter, N c , a global critical population size above which populations are effectively scaled down to increase simulation efficiency. The method, which we term partial scaling, is implemented in the open-source BioNetGen software package. We demonstrate that partial scaling can significantly accelerate simulations without significant loss of accuracy for several published models of biological systems. Finally, these models characterize activation of the mitogen-activated protein kinase ERK, prion protein aggregation, and T-cell receptor signaling.

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

Microbial potentiometric sensor technology for real-time detecting and monitoring of toxic metals in aquatic matrices

Considering that toxic metals can affect metabolic processes in microorganisms adversely, it can be hypothesized that these metals in water matrices would induce a decrease in metabolic activity of the biofilm microorganisms populating the surface of a sensing electrode, which could be registered as a change in the open-circuit potential (OCP) generated by the biofilm microorganisms. The goal of this study was to test this hypothesis and demonstrate the underlying principle that microbial potentiometric sensor (MPS) technology could be used for long-term and real-time monitoring and detection of rapid changes in metal concentrations in realistic aquatic environments. To address the goal, four objective were addressed: (1) a batch reactor with three graphite-based MPS electrodes was fabricated; (2) a set of single-ion solutions and one multiple ion solution were prepared reflecting realistic concentrations of metals found in electroplating wastewaters; (3) the responses of the MPS to the simultaneous presence of multiple toxic metal ions in a single solution were measured; and (4) the changes of the MPS signals to the presence of individual metal ion solutions were examined. While the hypothesis was validated, the study also revealed that the MPS was sufficiently sensitive to not only detect, but also quantify, toxic metal ion concentrations in aqueous solutions. The coefficients of determination, which were R 2 > 0.995, and responsiveness of <1 μmol/L for some toxic metal cations, strongly support the performance of MPS technology in the echelons of expensive analytical tools capable detecting and measuring trace elements.The magnitude of the MPS response was toxic metal specific. When the molar concertation normalizes the inhibition portion of the signal area, the assessed sensitivity order was: Se>Cd>Pb>Ag>Ni> Zn. The study provides valuable information for enforcement agents, environmental professionals, and wastewater treatment operators, so toxic metal pollution and its detrimental impacts can be prevented and mitigated.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Model for the Softening Factor within Stages of Work Hardening

A formulation for a dimensionless coefficient c b is derived that represents a scale of microstructural softening for alloys which follow Kocks-Mecking (K-M) work hardening behavior. The variation of the true plastic strain ε p between the proportional limit σ y and the strength σ u at the instability is determined using the Considère criterion. Parameterization of the model is limited to variables expressly measured within tensile experiments. Further development is now made for the softening factor c bi through the individual and sequential stages 3 and 4 of plastic deformation during K-M work hardening Q behavior. Application is shown for tensile test results of Ti-6Al-4V made by different additively manufactured (AM) processes. It is found that the variation in plastic strain as a function of c bi produces a continuous curve representative of the alloy system. The results of data analysis indicate that Θ o3 and c b3 increase, while Θ o4 and c b4 decrease, as the total plastic strain ε p increases. Furthermore, formulations derived for K-M stages 3 and 4 enable the evaluation of other material parameters such as the activation volume ν* for the onset of plastic deformation. This activation volume is found to be near constant, at a ν*-value of 0.353±0.036 nm 3 as computed using a strain-rate sensitivity of strength exponent m of 0.014, irrespective of the AM method used to produce the Ti-6Al-4V alloy.

36 MATERIALS SCIENCE↗
DOE OSTI2024

EPCAPE-PT-LANL Measurements: Humidified Cavity Attenuated Phase Shift Spectroscopy

Coastal cities offer a unique environment for studying aerosol-cloud interactions and the effects of urban emissions on cloud properties. As part of the Eastern Pacific Cloud Aerosol Precipitation Experiment (EPCAPE), the Partitioning Thrust by Los Alamos National Laboratory (EPCAPE-PT-LANL) was conducted. Our campaign focused on measuring the optical and chemical properties of aerosols and their interactions within marine stratocumulus clouds in La Jolla, California. EPCAPE-PT-LANL enhances the primary goals of EPCAPE through innovative observations of vapor-phase transitions between aerosols and cloud droplets, the impact of black carbon on aerosol-cloud dynamics, and the effects of cloud processing on aerosol optical properties. Instrument: Humidified Cavity Attenuated Phase Shift Particulate Matter Single Scattering Albedo (H-CAPS-PMSSA, Aerodyne Inc) Data Notes: The scattering truncation correction was not applied to Bsca. The Bext needs no correction. Files: data_10sec_CAPS.csv, data_10min_CAPS.csv Header: - Bext_wet_CAPS_450nm[1/Mm]: Wet aerosol extinction coefficient measured at 450 nm by the CAPS, in inverse megameters (Mm⁻¹). - Bsca_wet_CAPS_450nm[1/Mm]: Wet aerosol scattering coefficient measured at 450 nm by the CAPS, in inverse megameters (Mm⁻¹). - Temp_wet_CAPS[K]: Temperature inside the wet CAPS measurement chamber, in Kelvin. - Bext_dry_CAPS_450nm[1/Mm]: Dry aerosol extinction coefficient measured at 450 nm by the CAPS, in inverse megameters (Mm⁻¹). - Bsca_dry_CAPS_450nm[1/Mm]: Dry aerosol scattering coefficient measured at 450 nm by the CAPS, in inverse megameters (Mm⁻¹). - Temp_dry_CAPS[K]: Temperature inside the dry CAPS measurement chamber, in Kelvin. - Wet_RH_preCAPS[%]: Relative humidity before entering the wet CAPS, in percent. - Wet_RH_postCAPS[%]: Relative humidity after exiting the wet CAPS, in percent. - Humidifier_RH_CAPS[%]: Relative humidity inside the humidifier used with the CAPS, in percent. - dualCAPS_inlet_RH[%]: Relative humidity at the inlet of the dual (wet/dry) CAPS setup, in percent. - Wet_Temp_preCAPS[C]: Temperature before entering the wet CAPS, in degrees Celsius. - Wet_Temp_postCAPS[C]: Temperature after exiting the wet CAPS, in degrees Celsius. - Humidifier_Temp[C]: Temperature inside the humidifier used with the CAPS, in degrees Celsius. - dualCAPS_inlet_Temp[C]: Temperature at the inlet of the dual (wet/dry) CAPS setup, in degrees Celsius. - Zero_dry_CAPS: 1 is a calibration check for the dry CAPS to ensure zero reading under filter air conditions. - Zero_wet_CAPS: 1 is a calibration check for the wet CAPS to ensure zero reading under filter air conditions. - CVI_Flag[bool]: A boolean flag indicating whether the Counterflow Virtual Impactor (CVI) was active (true) or inactive (false) during the measurement.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1999

The Estimation Surface Latent Heat Flux Over the Ocean and its Relationship to Marine Atmospheric Boundary Layer (MABL) Structure

A new technique combining active and passive remote sensing instruments for the estimation of surface latent heat flux over the ocean is presented. This synergistic method utilizes aerosol lidar backscatter data, multi-channel infrared radiometer data and microwave scatterometer data acquired onboard the NASA P-3B research aircraft during an extended field campaign over the Atlantic ocean in support of the Lidar In-space Technology Experiment (LITE) in September of 1994. The 10 meter wind speed derived from the scatterometers and the lidar-radiometer inferred near-surface moisture are used to obtain an estimate of the surface flux of moisture via bulk aerodynamic formulae. The results are compared with the Special Sensor Microwave Imager (SSM/I) daily average latent heat flux and show reasonable agreement. However, the SSM/I values are biased high by about 30 W/sq m. In addition, the MABL height, entrainment zone thickness and integrated lidar backscatter intensity are computed from the lidar data and compared with the magnitude of the surface fluxes. The results show that the surface latent heat flux is most strongly correlated with entrainment zone top, bottom and the integrated MABL lidar backscatter, with corresponding correlation coefficients of 0.62, 0.67 and 0.61, respectively.

Palm, Stephen P.↗
DOE OSTI2017

Distribution, lipid-bilayer affinity and kinetics of the metabolic effects of dinoseb in the liver

Dinoseb is a highly toxic pesticide of the dinitrophenol group. Its use has been restricted, but it can still be found in soils and waters in addition to being a component of related pesticides that, after ingestion by humans or animals, can originate the compound by enzymatic hydrolysis. As most dinitrophenols, dinoseb uncouples oxidative phosphorylation. In this study, distribution, lipid bilayer affinity and kinetics of the metabolic effects of dinoseb were investigated, using mainly the isolated perfused rat liver, but also isolated mitochondria and molecular dynamics simulations. Dinoseb presented high affinity for the hydrophobic region of the lipid bilayers, with a partition coefficient of 3.75 × 10{sup 4} between the hydrophobic and hydrophilic phases. Due to this high affinity for the cellular membranes dinoseb underwent flow-limited distribution in the liver. Transformation was slow but uptake into the liver space was very pronounced. For an extracellular concentration of 10 μM, the equilibrium intracellular concentration was equal to 438.7 μM. In general dinoseb stimulated catabolism and inhibited anabolism. Half-maximal stimulation of oxygen uptake in the whole liver occurred at concentrations (2.8–5.8 μM) at least ten times above those in isolated mitochondria (0.28 μM). Gluconeogenesis and ureagenesis were half-maximally inhibited at concentrations between 3.04 and 5.97 μM. The ATP levels were diminished, but differently in livers from fed and fasted rats. Dinoseb disrupts metabolism in a complex way at concentrations well above its uncoupling action in isolated mitochondria, but still at concentrations that are low enough to be dangerous to animals and humans even at sub-lethal doses. - Highlights: • Dinoseb presents high affinity for the hydrophobic region of the lipid bilayers. • Its cellular concentration may exceed the extracellular one by a factor of 43.9. • One order of magnitude separates the active concentrations in mitochondria and liver. • Hepatic metabolism is disrupted in the concentration range up to 10 μM.

60 APPLIED LIFE SCIENCES↗
NASA NTRS2001

On the Definition of Surface Potentials for Finite-Difference Operators

For a class of linear constant-coefficient finite-difference operators of the second order, we introduce the concepts similar to those of conventional single- and double-layer potentials for differential operators. The discrete potentials are defined completely independently of any notion related to the approximation of the continuous potentials on the grid. We rather use all approach based on differentiating, and then inverting the differentiation of a function with surface discontinuity of a particular kind, which is the most general way of introducing surface potentials in the theory of distributions. The resulting finite-difference "surface" potentials appear to be solutions of the corresponding continuous potentials. Primarily, this pertains to the possibility of representing a given solution to the homogeneous equation on the domain as a variety of surface potentials, with the density defined on the domain's boundary. At the same time the discrete surface potentials can be interpreted as one specific realization of the generalized potentials of Calderon's type, and consequently, their approximation properties can be studied independently in the framework of the difference potentials method by Ryaben'kii. The motivation for introducing and analyzing the discrete surface potentials was provided by the problems of active shielding and control of sound, in which the aforementioned source terms that drive the potentials are interpreted as the acoustic control sources that cancel out the unwanted noise on a predetermined region of interest.

Tsynkov, S. V.↗
DOE OSTI2016

Radioactive Waste Water Treatment for Fukushima Daiichi Nuclear Power Plant - 16081

The Great East Japan Earthquake of 11 March 2011 caused serious damage to the Fukushima Daiichi Nuclear Power Station (NPS) of the Tokyo Electric Power Company, Inc.. Toshiba and Shaw/AVANTech installed a Simplified Active Water Retrieve and Recovery System (SARRY{sup TM}) to remove radioactive cesium (Cs) from the contaminated water. Toshiba, in partnership with EnergySolutions, also developed and installed the Multi Radionuclide Removal System (MRRSTM), which can remove radioactive nuclides being treated, except tritium, to a level less than the concentration limit in water. As contaminated water treatment has progressed, the composition of the contaminated water has changed. Both salinity and radioactive Cs concentration in the contaminated water have been decreasing. Thus, a new adsorbent that is suitable for the present water chemistry conditions is required. In order to provide an appropriate contaminated-water treatment system, Toshiba has been examining the removal of not only radioactive Cs but also radioactive strontium (Sr) by SARRY{sup TM}. SARRY{sup TM} has been operated for removing Cs by using a Cs adsorbent. Instead of a Cs adsorbent, a new media that has high selectivity for both Cs and Sr should be installed. This paper describes the results obtained when using the newly developed adsorbent for removing Cs and Sr at once. As the Cs and Sr adsorbent, we have selected crystalline silico-titanate (CST). The distribution coefficient (K{sub d}) of CST was determined by the batch method. The lifetime of the adsorbent was evaluated by a column examination. The selected CST had a K{sub d} value of over 10{sup 4} ml/g for both Cs and Sr. The highest-selectivity CST had a lifetime (defined as the period for the outlet concentration to decrease to one tenth of the inlet level) of more than 125000 BV (bed volume) for Cs and more than 18000 BV for Sr, when the test was conducted at 10 BV/h. Calculation code was also developed for estimating the relation between the BV and the decontamination factor (DF) using an adsorption rate model for diffusion and adsorption. The calculation results of the Cs and Sr adsorption behavior agreed well with the experimental results. To evaluate the replacement cycle of adsorption tower in actual equipment, the radiation exposure during the replacement operation and the required Cs and Sr removal performance were used as limiting conditions for the estimation. The results of the evaluation showed that the selected CST has sufficient performance for practical usage. Based on this finding, Toshiba proposed loading the CST in SARRY{sup TM}, and SARRY{sup TM} loaded with this CST started removing Cs and Sr in December 2014 resulting in decreased contaminated water. It has been continuously working since then. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗