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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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NASA NTRS1997

Flight-Determined Subsonic Longitudinal Stability and Control Derivatives of the F-18 High Angle of Attack Research Vehicle (HARV) with Thrust Vectoring

The subsonic longitudinal stability and control derivatives of the F-18 High Angle of Attack Research Vehicle (HARV) are extracted from dynamic flight data using a maximum likelihood parameter identification technique. The technique uses the linearized aircraft equations of motion in their continuous/discrete form and accounts for state and measurement noise as well as thrust-vectoring effects. State noise is used to model the uncommanded forcing function caused by unsteady aerodynamics over the aircraft, particularly at high angles of attack. Thrust vectoring was implemented using electrohydraulically-actuated nozzle postexit vanes and a specialized research flight control system. During maneuvers, a control system feature provided independent aerodynamic control surface inputs and independent thrust-vectoring vane inputs, thereby eliminating correlations between the aircraft states and controls. Substantial variations in control excitation and dynamic response were exhibited for maneuvers conducted at different angles of attack. Opposing vane interactions caused most thrust-vectoring inputs to experience some exhaust plume interference and thus reduced effectiveness. The estimated stability and control derivatives are plotted, and a discussion relates them to predicted values and maneuver quality.

Iliff, Kenneth W.↗
NASA NTRSDate not supplied

Predicting Maximum Temperatures of a Li-ion Battery on a Simulated Flight Profile using a Model-based Prognostics

One of the challenges in using Li-ion packs in aeronautics is their safety, and thermal runaway (TR) is a major concern. The current engineering solutions to prevent a Li-ion pack from a catastrophic TR require additional mass and volume to isolate cells. The excess mass could be reduced by improving detection and, thus, preventing a TR event. One of the possible early warning indicators of a TR is crossing a threshold temperature. We have developed an approach, based on the Unscented Kalman Filter (UKF), to predict the likelihood of reaching the threshold temperature for simulated flight profiles. The current battery prognostics algorithms for aerospace predict state-of-charge (SOC) and end-of-life (EOL) [1]. We extended this two-level algorithm to predict the maximum temperature during discharge. The amount of heat generated in a cell depends on factors such as cell chemistry, cell packaging, total cycles, operating temperature, and abuse history [2]. Our semi-empirical thermal model depends on three phenomenological parameters which account for those factors. In addition, a two-parameter reduced-order model is developed to predict the temperature rise for short bursts of “random-walk” (RW) discharge current sequence, which simulates a flight's current-loading profile. The performance of these models on different datasets and types of current loading will be presented. To predict the maximal temperatures for future cycles we must estimate the evolution of thermal parameters as the batteries age. It is found that the parameters of the 3-parametric thermal model cannot be estimated only from the RW data. To address the issue, we will present two alternative approaches: i) expanding the datasets to include discharge profiles beyond RWs; ii) model reduction to a two-parametric model. The two approaches will be illustrated by an application to the cycling data from a commercial LG 18650 cell. References: 1. M. Daigle, C.S. Kulkarni, End-of-discharge and End-of-life Prediction in Lithium-ion Batteries with Electrochemistry-based Aging Models, in: AIAA Infotech @ Aerospace, American Institute of Aeronautics and Astronautics, San Diego, California, USA, 2016. 2. M. Börner, et. al, Correlation of aging and thermal stability of commercial 18650-type lithium ion batteries, Journal of Power Sources. 342 (2017) 382–392.

Thermal runaway↗
NASA NTRS2017

Determination of the Risk of Radiation-Associated Circulatory and Cancer Disease Mortality in a NASA Early Astronaut Cohort

Of the many possible health challenges posed during extended exploratory missions to space, the effects of space radiation on cardiovascular disease and cancer are of particular concern. There are unique challenges to estimating those radiation risks; care and appropriate and rigorous methodology should be applied when considering small cohorts such as the NASA astronaut population. The objective of this work was to determine if there was sufficient evidence for excess risk of cardiovascular disease and cancer in early NASA astronaut cohorts. NASA astronauts in selection groups 1-7 were chosen; this relatively homogeneous cohort consists of 73 white males, who unlike today's astronauts, maintained similar smoking and drinking habits to the general US population, and have published radiation doses. The participants flew in space on missions Mercury through Shuttle and received space radiation doses between 0-74.1 milligrays. Cause of death information was obtained from the Lifetime Surveillance of Astronaut Health (LSAH) program at NASA Johnson Space Center. Mortality was compared with the US male population. Trends of mortality with dose were assessed using a logistic model, fitted by maximum likelihood. Only 32 (43.84 percent) of the 73 early astronauts have died. Standard mortality ratios (SMRs) for cancer (n=7, SMR=43.4, 95 percent CI 17.8, 84.9), all circulatory disease (n=7, SMR=33.2, 95 percent CI 13.7, 65.0), and ischemic heart disease (IHD) (n=5, SMR=40.1, 95 percent CI 13.2, 89.4) were significantly lower than for the US white male population. For cerebrovascular disease, the upper confidence interval for SMR included 100, indicating it was not significantly different from the US population (n=2, SMR = 77.0, 95 percent CI 9.4, 268.2). The power of the study is low and remains below 10 percent even when risks 10 times those reported in the literature are assumed. Due to small sample size, there is currently insufficient statistical power to evaluate space radiation exposure effects on mortality in NASA astronauts. In addition to a comprehensive longitudinal study of NASA astronauts, a research strategy of low dose epidemiology data integration with cell and animal studies should be utilized for space radiation risk assessment in the astronauts.

Elgart, S. R.↗
DOE OSTI2024

Graph-learning approach to combine multiresolution seismic velocity models

SUMMARY The resolution of velocity models obtained by tomography varies due to multiple factors and variables, such as the inversion approach, ray coverage, data quality, etc. Combining velocity models with different resolutions can enable more accurate ground motion simulations. Toward this goal, we present a novel methodology to fuse multiresolution seismic velocity maps with probabilistic graphical models (PGMs). The PGMs provide segmentation results, corresponding to various velocity intervals, in seismic velocity models with different resolutions. Further, by considering physical information (such as ray path density), we introduce physics-informed probabilistic graphical models (PIPGMs). These models provide data-driven relations between subdomains with low (LR) and high (HR) resolutions. Transferring (segmented) distribution information from the HR regions enhances the details in the LR regions by solving a maximum likelihood problem with prior knowledge from HR models. When updating areas bordering HR and LR regions, a patch-scanning policy is adopted to consider local patterns and avoid sharp boundaries. To evaluate the efficacy of the proposed PGM fusion method, we tested the fusion approach on both a synthetic checkerboard model and a fault zone structure imaged from the 2019 Ridgecrest, CA, earthquake sequence. The Ridgecrest fault zone image consists of a shallow (top 1 km) high-resolution shear-wave velocity model obtained from ambient noise tomography, which is embedded into the coarser Statewide California Earthquake Center Community Velocity Model version S4.26-M01. The model efficacy is underscored by the deviation between observed and calculated traveltimes along the boundaries between HR and LR regions, 38 per cent less than obtained by conventional Gaussian interpolation. The proposed PGM fusion method can merge any gridded multiresolution velocity model, a valuable tool for computational seismology and ground motion estimation.

Geochemistry & Geophysics↗
NASA NTRS2014

Mass and Volume Optimization of Space Flight Medical Kits

Resource allocation is a critical aspect of space mission planning. All resources, including medical resources, are subject to a number of mission constraints such a maximum mass and volume. However, unlike many resources, there is often limited understanding in how to optimize medical resources for a mission. The Integrated Medical Model (IMM) is a probabilistic model that estimates medical event occurrences and mission outcomes for different mission profiles. IMM simulates outcomes and describes the impact of medical events in terms of lost crew time, medical resource usage, and the potential for medically required evacuation. Previously published work describes an approach that uses the IMM to generate optimized medical kits that maximize benefit to the crew subject to mass and volume constraints. We improve upon the results obtained previously and extend our approach to minimize mass and volume while meeting some benefit threshold. METHODS We frame the medical kit optimization problem as a modified knapsack problem and implement an algorithm utilizing dynamic programming. Using this algorithm, optimized medical kits were generated for 3 mission scenarios with the goal of minimizing the medical kit mass and volume for a specified likelihood of evacuation or Crew Health Index (CHI) threshold. The algorithm was expanded to generate medical kits that maximize likelihood of evacuation or CHI subject to mass and volume constraints. RESULTS AND CONCLUSIONS In maximizing benefit to crew health subject to certain constraints, our algorithm generates medical kits that more closely resemble the unlimited-resource scenario than previous approaches which leverage medical risk information generated by the IMM. Our work here demonstrates that this algorithm provides an efficient and effective means to objectively allocate medical resources for spaceflight missions and provides an effective means of addressing tradeoffs in medical resource allocations and crew mission success parameters.

Monte Carlo Method↗
NASA NTRS2001

Evidence-Based Approach to the Analysis of Serious Decompression Sickness with Application to EVA Astronauts

It is important to understand the risk of serious hypobaric decompression sickness (DCS) in order to develop procedures and treatment responses to mitigate the risk. Since it is not ethical to conduct prospective tests about serious DCS with humans, the necessary information was gathered from 73 published reports. We hypothesize that a 4-hr 100% oxygen (O2) prebreathe results in a very low risk of serious DCS, and test this through analysis. We evaluated 258 tests containing information from 79,366 exposures in attitude chambers. Serious DCS was documented in 918 men during the tests. Serious DCS are signs and symptoms broadly classified as Type II DCS. A risk function analysis with maximum likelihood optimization was performed to identify significant explanatory variables, and to create a predictive model for the probability of serious DCS [P(serious DCS)]. Useful variables were Tissue Ratio, the planned time spent at altitude (T(sub alt)), and whether or not repetitive exercise was performed at altitude. Tissue Ratio is P1N2/P2, where P1N2 is calculated nitrogen (N2) pressure in a compartment with a 180-min half-time for N2 pressure just before ascent, and P2 is ambient pressure after ascent. A prebreathe and decompression profile Shuttle astronauts use for extravehicular activity (EVA) includes a 4-hr prebreathe with 100% O2, an ascent to P2 = 4.3 lb per sq. in. absolute, and a T(sub alt) = 6 hr. The P(serious DCS) is: 0.0014 (0.00096 - 0.00196, 95% confidence interval) with exercise and 0.00025 (0.00016 - 0.00035) without exercise. Given 100 Shuttle EVAs to date and no report of serious DCS, the true risk is less than 0.03 with 95% confidence (Binomial Theorem). It is problematic to estimate the risk of serious DCS since it appears infrequently, even if the estimate is based on thousands of altitude chamber exposures. The true risk to astronauts may lie between the extremes of the confidence intervals (0.00016 - 0.00196) since the contribution of other factors, particularly exercise, to the risk of serious DCS during EVA is unknown. A simple model that only accounts for four important variables in retrospective data is still helpful to increase our understanding about the risk of serious DCS.

Conkin, Johnny↗
NASA NTRS2012

Climate Change: A New Metric to Measure Changes in the Frequency of Extreme Temperatures using Record Data

Consensus on global warming is the result of multiple and varying lines of evidence, and one key ramification is the increase in frequency of extreme climate events including record high temperatures. Here we develop a metric- called "record equivalent draws" (RED)-based on record high (low) temperature observations, and show that changes in RED approximate changes in the likelihood of extreme high (low) temperatures. Since we also show that this metric is independent of the specifics of the underlying temperature distributions, RED estimates can be aggregated across different climates to provide a genuinely global assessment of climate change. Using data on monthly average temperatures across the global landmass we find that the frequency of extreme high temperatures increased 10-fold between the first three decades of the last century (1900-1929) and the most recent decade (1999-2008). A more disaggregated analysis shows that the increase in frequency of extreme high temperatures is greater in the tropics than in higher latitudes, a pattern that is not indicated by changes in mean temperature. Our RED estimates also suggest concurrent increases in the frequency of both extreme high and extreme low temperatures during 2002-2008, a period when we observe a plateauing of global mean temperature. Using daily extreme temperature observations, we find that the frequency of extreme high temperatures is greater in the daily minimum temperature time-series compared to the daily maximum temperature time-series. There is no such observable difference in the frequency of extreme low temperatures between the daily minimum and daily maximum.

Munasinghe, L.↗
NASA NTRS2008

Application of an Ensemble Smoother to Precipitation Assimilation

Assimilation of precipitation in a global modeling system poses a special challenge in that the observation operators for precipitation processes are highly nonlinear. In the variational approach, substantial development work and model simplifications are required to include precipitation-related physical processes in the tangent linear model and its adjoint. An ensemble based data assimilation algorithm "Maximum Likelihood Ensemble Smoother (MLES)" has been developed to explore the ensemble representation of the precipitation observation operator with nonlinear convection and large-scale moist physics. An ensemble assimilation system based on the NASA GEOS-5 GCM has been constructed to assimilate satellite precipitation data within the MLES framework. The configuration of the smoother takes the time dimension into account for the relationship between state variables and observable rainfall. The full nonlinear forward model ensembles are used to represent components involving the observation operator and its transpose. Several assimilation experiments using satellite precipitation observations have been carried out to investigate the effectiveness of the ensemble representation of the nonlinear observation operator and the data impact of assimilating rain retrievals from the TMI and SSM/I sensors. Preliminary results show that this ensemble assimilation approach is capable of extracting information from nonlinear observations to improve the analysis and forecast if ensemble size is adequate, and a suitable localization scheme is applied. In addition to a dynamically consistent precipitation analysis, the assimilation system produces a statistical estimate of the analysis uncertainty.

Zhang, Sara↗
DOE OSTI2016

Use of Monte Carlo simulation to quantify CIPS risk

Crud Induced Power Shift (CIPS), caused by the accumulation of boron compounds in corrosion product deposits on high power fuel assemblies, is an important operational issue for Pressurized Water Reactors (PWRs). The Boron-induced Offset Analysis (BOA) computer code has been developed by EPRI in collaboration with Westinghouse to help utility engineers avoid onset of CIPS. The code, used with an established procedure, predicts the maximum boron mass that will be accumulated in the upcoming cycle for a given core design and plant chemistry and operating program. The calculated boron mass above a given threshold predicts the risk of CIPS to the upcoming cycle. BOA has been successful in correctly predicting the risk for onset or lack of CIPS in many cycles. However, like most codes modeling complex physical phenomena, it is subject to uncertainties in several of the inputs used to describe these phenomena. The current BOA procedure results in a single 'best estimate' prediction, which has been judged to provide engineers with a practical way to assess CIPS risk. As such, however, there is a probability that the actual plant CIPS performance may be underestimated. This paper describes a method to assess the probability (with an associated confidence level) of no CIPS, mild to moderate CIPS, or severe CIPS using BOA for a given core design. This is accomplished through the use of a Monte Carlo simulation. The simulation is applied to several plant examples, and the results are evaluated in terms of the likelihood of mild or severe CIPS. A suggested set of criteria for decision making regarding CIPS risk is presented in the conclusion. (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS2023

Using Regionalized Air Quality Model Performance and Bayesian Maximum Entropy Data Fusion to Map Global Surface Ozone Concentration and Associated Uncertainty

Estimates of ground-level ozone concentrations have been improved through data fusion of observations and atmospheric chemistry models. Our previous global ozone estimates for the Global Burden of Disease study corrected for bias uniformly across continents and then corrected near monitoring stations using the Bayesian Maximum Entropy (BME) framework for data fusion. Here, we use the Regionalized Air Quality Model Performance (RAMP) framework to correct model bias over a much larger spatial range than BME can, accounting for the spatial inhomogeneity of bias and nonlinearity as a function of modeled ozone. RAMP bias correction is applied to a composite of 9 global chemistry-climate models, based on the nearest set of monitors. These estimates are then fused with observations using BME, which matches observations at measurement stations, with the influence of observations declining with distance in space and time. We create global ozone maps for each year from 1990 to 2017 at fine spatial resolution. RAMP is shown to create unrealistic discontinuities due to the spatial clustering of ozone monitors, which we overcome by applying a weighting for RAMP based on the number of monitors nearby. Incorporating RAMP before BME has little effect on model performance near stations, but strongly increases R 2 by 0.15 at locations farther from stations, shown through a checkerboard cross-validation. Corrections to estimates differ based on location in space and time, confirming heterogeneity. We quantify the likelihood of exceeding selected ozone levels, finding that parts of the Middle East, India, and China are most likely to exceed 55 parts per billion (ppb) in 2017. About 96% of the global population was exposed to ozone levels above the World Health Organization guideline of 60 µg m −3 (30 ppb) in 2017. Our annual fine-resolution ozone estimates may be useful for several applications including epidemiology and assessments of impacts on health, agriculture, and ecosystems.

Ozone↗
NASA NTRS1996

Early Energetic Particle Irradiation of the HED Parent Body Regolith

Previous studies have shown that many individual grains within the dark phase of the Kapoeta howardite were irradiated with energetic particles while residing on the surface of the early HED regolith. Particle tracks in these grains vary in density by more than an order of magnitude and undoubtedly were formed by energetic heavy (Fe) ions associated with early solar flares. Early Irradiation of HED Regolith: Concentrations of excess Ne alone are not sufficient to decide between competing galactic and solar irradiation models. However, from recent studies of depth samples of oriented lunar rocks, we have shown that the cosmogenic 21-Ne/22-Ne ratio produced in feldspar differs substantially between Galactic Cosmic Radiation (GCR) and solar protons, and that this difference is exactly that predicted from cross-section data. Using Ne literature data and new isotopic data we obtained on acid-etched, separated feldspar from both the light and dark phases of Kapoeta, we derive 21-Ne/22-Ne = 0.80 for the recent GCR irradiation and 21-Ne/22-Ne = 0.68 for the early regolith irradiation. This derived ratio indicates that the early Ne production in the regolith occurred by both galactic and solar protons. If we adopt a likely one-component regolith model in which all grains were exposed to galactic protons but individual grains had variable exposure to solar protons, we estimate that this early GCR irradiation lasted for about 3-6 m.y. More complex two-component regolith models involving separate solar and galactic irradiation would permit this GCR age to be longer. Higher-energy solar protons would permit the GCR to be longer. Higher-energy solar protons would permit the GCR age to be shorter. Further, cosmogenic 126(Xe) in Kapoeta dark is no more than a factor of about 2 higher than that observed in Kapoeta light. Because 126(Xe) can only be formed by galactic protons and not solar protons, these data support a short GCR irradiation for the HED regolith. This would also be the maximum time peRiod for the solar irradiation. Various asteroidal regolith models, based on Monte Carlo modeling of impact rates as a function of size and on irradiation features of meteorites, predict surface exposure times of about 0.1 to 10 m.y., and depend on such factors as gravity, rock mechanical properties, and micrometeoroid flux. Because the depth at which solar Fe tracks are produced (is much less than 1 micrometer) is much less than the depth at which Solar Cosmic Rays (SCR) Ne is produced (about 1 cm), for a reasonably well-stirred HED regolith the "surface exposure time" for SCR 21-Ne production should be significantly longer than that for solar tracks and some other surface irradiation features. Enhanced Solar Proton Irradiation: For bulk samples of Kapoeta dark feldspar and a one-component regolith model, the derived ratio of 21-Ne/22-Ne = 0.68 implies that the early production ratio of SCR 21-Ne to GCR 21-Ne was about 0.5-1.5. This ratio is independent of any assumptions about the fraction of dark grains that are irradiated or of the variability in the degree of solar irradiation among grains. The 21-Ne SCR/GCR ratio indirectly derived from bulk Kapoeta pyroxene is somewhat larger, as is the ratio derived for simple two-component regolith models. Individual feldspar grains that were extensively solar irradiated would require even larger 21-Ne SCR/GCR production ratios. In contrast, the theoretical SCR/GCR production ratio for lunar feldspar with 0 g/CM2 shield ing is is less than or equal to 2, and the lowest ratio observed in near-surface samples of lunar anorthosites is less than or equal to 1. Considering the greater solar distance of Vesta (compared to the Moon), the likelihood that SCR 21-Ne was acquired under some shielding where production rates are lower, and the likelihood that the exposure time to galactic protons exceeded the exposure time to solar protons because of their very different penetration depths, the 21-Ne SCR/GCR production ratio on the HED parent body was probably < 0.1. The relatively large difference between the derived 21-Ne SCR/GCR ratio in Kapoeta dark feldspar and the estimated production ratio strongly indicates that the early solar irradiation involved a flux -20-50x the recent solar flux. This enhanced proton flux was probably associated with an overall greater solar activity in the first approximately 10(exp 7) to 10(exp 8) years of solar history.

Bogard, D. D.↗
DOE OSTI2020

Characterization of Partial Charge Collection Induced by Neutron Damage in High-Purity Germanium Detectors

This paper investigates the correlation of damage induced by neutron interactions and degradation in the spectra of HPGe detectors. As neutrons kinetically interact with germanium crystals, they create interstitial and vacancy defects within the lattice. These defects then interfere with the charge migration of electron-hole pairs and reduce resolution in the observed energy spectrum. The partial charge collection produces observable spectral changes by increasing the peak width and reducing resolution (full width half maximum). A detailed characterization using various check sources was performed before and after iterations of neutron exposure in order to observe the effects of the neutron damage. An additional set of measurements was performed along with characterizations to show the detector’s response at discrete locations on the HPGe crystal. This was done to observe how the spectrum changes when the gamma rays are isolated to regions of various thicknesses of germanium. In order to impart damage, the detector was placed inside a californium shuffler with the face of the detector against the guide tube for the 252 Cf source. For irradiation of the HPGe, the source was then positioned in front of the face of the detector using the stepper motor of the shuffler. The neutron exposure time intervals were recorded and increased based on the initial damage observed. An MCNP simulation was performed to estimate the amount of interactions that occurred in the germanium crystal to ensure enough damage had occurred. Studying the effects that neutron damage imparts on a bullet-type HPGe detector can help provide necessary data to estimate total neutron exposure limits, reduce the likelihood of decisions made on suspect data, and aid in diagnostics of a damaged detector.

36 MATERIALS SCIENCE↗
DOE OSTI2018

On the application of the expected log-likelihood gain to decision making in molecular replacement

Molecular-replacement phasing of macromolecular crystal structures is often fast, but if a molecular-replacement solution is not immediately obtained the crystallographer must judge whether to pursue molecular replacement or to attempt experimental phasing as the quickest path to structure solution. The introduction of the expected log-likelihood gain has given the crystallographer a powerful new tool to aid in making this decision. The eLLG is the log-likelihood gain on intensity expected from a correctly placed model. It is calculated as a sum over the reflections of a function dependent on the fraction of the scattering for which the model accounts, the estimated model coordinate error and the measurement errors in the data. It is shown how the eLLG may be used to answer the question 'can I solve my structure by molecular replacement?'. However, this is only the most obvious of the applications of the eLLG. It is also discussed how the eLLG may be used to determine the search order and minimal data requirements for obtaining a molecular-replacement solution using a given model, and for decision making in fragment-based molecular replacement, single-atom molecular replacement and likelihood-guided model pruning.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1995

On the uncertainty in single molecule fluorescent lifetime and energy emission measurements

Time-correlated single photon counting has recently been combined with mode-locked picosecond pulsed excitation to measure the fluorescent lifetimes and energy emissions of single molecules in a flow stream. Maximum likelihood (ML) and least square methods agree and are optimal when the number of detected photons is large however, in single molecule fluorescence experiments the number of detected photons can be less than 20, 67% of those can be noise and the detection time is restricted to 10 nanoseconds. Under the assumption that the photon signal and background noise are two independent inhomogeneous poisson processes, we derive the exact joint arrival time probably density of the photons collected in a single counting experiment performed in the presence of background noise. The model obviates the need to bin experimental data for analysis, and makes it possible to analyze formally the effect of background noise on the photon detection experiment using both ML or Bayesian methods. For both methods we derive the joint and marginal probability densities of the fluorescent lifetime and fluorescent emission. the ML and Bayesian methods are compared in an analysis of simulated single molecule fluorescence experiments of Rhodamine 110 using different combinations of expected background nose and expected fluorescence emission. While both the ML or Bayesian procedures perform well for analyzing fluorescence emissions, the Bayesian methods provide more realistic measures of uncertainty in the fluorescent lifetimes. The Bayesian methods would be especially useful for measuring uncertainty in fluorescent lifetime estimates in current single molecule flow stream experiments where the expected fluorescence emission is low. Both the ML and Bayesian algorithms can be automated for applications in molecular biology.

Brown, Emery N.↗
NASA NTRS1996

On the Uncertainty in Single Molecule Fluorescent Lifetime and Energy Emission Measurements

Time-correlated single photon counting has recently been combined with mode-locked picosecond pulsed excitation to measure the fluorescent lifetimes and energy emissions of single molecules in a flow stream. Maximum likelihood (ML) and least squares methods agree and are optimal when the number of detected photons is large, however, in single molecule fluorescence experiments the number of detected photons can be less than 20, 67 percent of those can be noise, and the detection time is restricted to 10 nanoseconds. Under the assumption that the photon signal and background noise are two independent inhomogeneous Poisson processes, we derive the exact joint arrival time probability density of the photons collected in a single counting experiment performed in the presence of background noise. The model obviates the need to bin experimental data for analysis, and makes it possible to analyze formally the effect of background noise on the photon detection experiment using both ML or Bayesian methods. For both methods we derive the joint and marginal probability densities of the fluorescent lifetime and fluorescent emission. The ML and Bayesian methods are compared in an analysis of simulated single molecule fluorescence experiments of Rhodamine 110 using different combinations of expected background noise and expected fluorescence emission. While both the ML or Bayesian procedures perform well for analyzing fluorescence emissions, the Bayesian methods provide more realistic measures of uncertainty in the fluorescent lifetimes. The Bayesian methods would be especially useful for measuring uncertainty in fluorescent lifetime estimates in current single molecule flow stream experiments where the expected fluorescence emission is low. Both the ML and Bayesian algorithms can be automated for applications in molecular biology.

Brown, Emery N.↗
DOE OSTI2016

Inference of reaction rate parameters based on summary statistics from experiments

Here, we present the results of an application of Bayesian inference and maximum entropy methods for the estimation of the joint probability density for the Arrhenius rate para meters of the rate coefficient of the H 2 /O 2 -mechanism chain branching reaction H + O 2 → OH + O. Available published data is in the form of summary statistics in terms of nominal values and error bars of the rate coefficient of this reaction at a number of temperature values obtained from shock-tube experiments. Our approach relies on generating data, in this case OH concentration profiles, consistent with the given summary statistics, using Approximate Bayesian Computation methods and a Markov Chain Monte Carlo procedure. The approach permits the forward propagation of parametric uncertainty through the computational model in a manner that is consistent with the published statistics. A consensus joint posterior on the parameters is obtained by pooling the posterior parameter densities given each consistent data set. To expedite this process, we construct efficient surrogates for the OH concentration using a combination of Pad'e and polynomial approximants. These surrogate models adequately represent forward model observables and their dependence on input parameters and are computationally efficient to allow their use in the Bayesian inference procedure. We also utilize Gauss-Hermite quadrature with Gaussian proposal probability density functions for moment computation resulting in orders of magnitude speedup in data likelihood evaluation. Despite the strong non-linearity in the model, the consistent data sets all res ult in nearly Gaussian conditional parameter probability density functions. The technique also accounts for nuisance parameters in the form of Arrhenius parameters of other rate coefficients with prescribed uncertainty. The resulting pooled parameter probability density function is propagated through stoichiometric hydrogen-air auto-ignition computations to illustrate the need to account for correlation among the Arrhenius rate parameters of one reaction and across rate parameters of different reactions.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Assessing pellet-clad interaction with VERA: WBN1, cycles 6-7

The Consortium for Advanced Simulation of Light Water Reactors (CASL) aims to provide high fidelity simulations of nuclear reactors through the development of the Virtual Environment for Reactor Applications (VERA). One of the primary goals of CASL is to estimate local cladding failure through pellet-clad interaction (PCI). While this capability is being pursued through several different approaches, the procedure presented here focuses on running independent fuel performance calculations with the BISON fuel performance code being developed by Idaho National Laboratory using the multicycle output data from coupled neutron transport/thermal-hydraulics simulations generated by MPACT, CTF, and MAMBA. This type of approach is consistent with traditional fuel performance analysis methods, where the fuel performance analyses are typically separate from core simulation analyses. Recent work simulating 12 cycles of Watts Bar Unit 1 (WBN1) with VERA are capitalized upon, and stand-alone quarter-core BISON results can be obtained for several cycles, assessing parameters of interest to PCI (e.g., maximum centerline fuel temperature, maximum clad hoop stress, minimum gap thickness, and cumulative damage index). This is accomplished by using the coupled neutronics/thermal-hydraulics output power and temperature distributions as inputs for each BISON fuel rod case. Building on previous work which demonstrated this capability for Cycles 1 through 3, this paper presents the results for Cycles 6 and 7. Cycle 7 is of particular interest because significant CRUD-induced power shift was observed. While the current results do not immediately indicate that any rods are at an extreme risk of failure, further analysis on rods highlighted by this work may shed additional light on the likelihood of failure. (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

Planck 2018 results - VIII. Gravitational lensing

We present measurements of the cosmic microwave background (CMB) lensing potential using the final Planck 2018 temperature and polarization data. Using polarization maps filtered to account for the noise anisotropy, we increase the significance of the detection of lensing in the polarization maps from 5σ to 9σ. Combined with temperature, lensing is detected at 40σ. We present an extensive set of tests of the robustness of the lensing-potential power spectrum, and construct a minimum-variance estimator likelihood over lensing multipoles 8 ≤ L ≤ 400 (extending the range to lower L compared to 2015), which we use to constrain cosmological parameters. We find good consistency between lensing constraints and the results from the Planck CMB power spectra within the ΛCDM model. Combined with baryon density and other weak priors, the lensing analysis alone constrains σ 8 Ωm 0.25 = 0.589 ± 0.020 (1σ errors). Also combining with baryon acoustic oscillation data, we find tight individual parameter constraints, σ8 = 0.811 ± 0.019, H0 = 67.9-1.3+1.2 km s -1 Mpc -1 , and Ω m = 0.303 -0.018 +0.016 . Combining with Planck CMB power spectrum data, we measure σ 8 to better than 1% precision, finding σ 8 = 0.811 ± 0.006. CMB lensing reconstruction data are complementary to galaxy lensing data at lower redshift, having a different degeneracy direction in σ 8 - Ω m space; we find consistency with the lensing results from the Dark Energy Survey, and give combined lensing-only parameter constraints that are tighter than joint results using galaxy clustering. Using the Planck cosmic infrared background (CIB) maps as an additional tracer of high-redshift matter, we make a combined Planck-only estimate of the lensing potential over 60% of the sky with considerably more small-scale signal. We additionally demonstrate delensing of the Planck power spectra using the joint and individual lensing potential estimates, detecting a maximum removal of 40% of the lensing-induced power in all spectra. The improvement in the sharpening of the acoustic peaks by including both CIB and the quadratic lensing reconstruction is detected at high significance.

79 ASTRONOMY AND ASTROPHYSICS↗