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All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Validity conditions for moment closure approximations in stochastic chemical kinetics

Approximations based on moment-closure (MA) are commonly used to obtain estimates of the mean molecule numbers and of the variance of fluctuations in the number of molecules of chemical systems. The advantage of this approach is that it can be far less computationally expensive than exact stochastic simulations of the chemical master equation. Here, we numerically study the conditions under which the MA equations yield results reflecting the true stochastic dynamics of the system. We show that for bistable and oscillatory chemical systems with deterministic initial conditions, the solution of the MA equations can be interpreted as a valid approximation to the true moments of the chemical master equation, only when the steady-state mean molecule numbers obtained from the chemical master equation fall within a certain finite range. The same validity criterion for monostable systems implies that the steady-state mean molecule numbers obtained from the chemical master equation must be above a certain threshold. For mean molecule numbers outside of this range of validity, the MA equations lead to either qualitatively wrong oscillatory dynamics or to unphysical predictions such as negative variances in the molecule numbers or multiple steady-state moments of the stationary distribution as the initial conditions are varied. Our results clarify the range of validity of the MA approach and show that pitfalls in the interpretation of the results can only be overcome through the systematic comparison of the solutions of the MA equations of a certain order with those of higher orders.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Global Sensitivity Analysis of Bulk Properties of an Atomic Nucleus

We perform a global sensitivity analysis of the binding energy and the charge radius of the nucleus 16 O to identify the most influential low-energy constants in the next-to-next-to-leading order chiral Hamiltonian with two- and three-nucleon forces. For this purpose, we develop a subspace-projected coupled-cluster method using eigenvector continuation [Frame D. et al., Phys. Rev. Lett. 121, 032501 (2018)]. With this method, we compute the binding energy and charge radius of 16 O at more than 106 different values of the 16 low-energy constants in one hour on a standard laptop computer. For relatively small subspace projections, the root-mean-square error is about 1% compared to full-space coupled-cluster results. We find that 58(1)% of the variance in energy can be apportioned to a single contact term in the 3 S 1 wave, whereas the radius depends sensitively on several low-energy constants and their higher-order correlations. The results identify the most important parameters for describing nuclear saturation and help prioritize efforts for uncertainty reduction of theoretical predictions. The achieved acceleration opens up an array of computational statistics analyses of the underlying description of the strong nuclear interaction in nuclei across the Segrè chart.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2017

LOG-NORMAL DISTRIBUTION OF COSMIC VOIDS IN SIMULATIONS AND MOCKS

Following up on previous studies, we complete here a full analysis of the void size distributions of the Cosmic Void Catalog based on three different simulation and mock catalogs: dark matter (DM), haloes, and galaxies. Based on this analysis, we attempt to answer two questions: Is a three-parameter log-normal distribution a good candidate to satisfy the void size distributions obtained from different types of environments? Is there a direct relation between the shape parameters of the void size distribution and the environmental effects? In an attempt to answer these questions, we find here that all void size distributions of these data samples satisfy the three-parameter log-normal distribution whether the environment is dominated by DM, haloes, or galaxies. In addition, the shape parameters of the three-parameter log-normal void size distribution seem highly affected by environment, particularly existing substructures. Therefore, we show two quantitative relations given by linear equations between the skewness and the maximum tree depth, and between the variance of the void size distribution and the maximum tree depth, directly from the simulated data. In addition to this, we find that the percentage of voids with nonzero central density in the data sets has a critical importance. If the number of voids with nonzero central density reaches ≥3.84% in a simulation/mock sample, then a second population is observed in the void size distributions. This second population emerges as a second peak in the log-normal void size distribution at larger radius.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Plasmon-Induced Hot-Carrier Excited-State Dynamics in Plasmonic Semiconductor Nanocrystals

The variance of carrier relaxation pathways for WO 3–x plasmonic semiconductor nanocrystals (PSNCs) is monitored by transient absorption spectroscopy following excitation of the localized surface plasmon resonance (LSPR) versus the optical band gap (E g,opt ). Excitation of the LSPR leads to efficient hot carrier population above the Fermi level in WO 3–x via Landau damping, in analogy to noble metal LSPR relaxation mechanisms. Hot carrier depopulation occurs on the femtosecond timescale, observed as the concomitant recovery of an LSPR bleach with the appearance of discrete interband and intraband photoinduced absorption features. Further, by comparison, the direct excitation of E g,opt results in trion recombination at donor–acceptor sites within the WO 3–x NC, consistent with exciton decay dynamics observed for typical wide-band-gap semiconductor NCs. From the analysis of pump power dependency data, a hot-carrier electron–phonon coupling constant of 1.47 × 10 11 J K –1 s –1 cm –3 is extracted. The direct comparison of the decay dynamics following E g,opt versus LSPR excitation confirms that the observed plasmon in trioctylphosphine oxide passivated, spherical WO 3–x is a resonance state in which hot carriers are generated only from excitation on resonance with the LSPR frequency. This study on WO 3–x PSNCs provides a toolset that can be used to evaluate the role of hot carriers following LSPR excitation of n-type, plasmonic transparent conducting oxide NCs, where enhancement of photocatalysis, photovoltaic performance, and optical enhancement has been reported.

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

Tensor-to-scalar ratio forecasts for extended LiteBIRD frequency configurations

LiteBIRD is a planned JAXA-led cosmic microwave background (CMB) B-mode satellite experiment aiming for launch in the late 2020s, with a primary goal of detecting the imprint of primordial inflationary gravitational waves. Its current baseline focal-plane configuration includes 15 frequency bands between 40 and 402 GHz, fulfilling the mission requirements to detect the amplitude of gravitational waves with the total uncertainty on the tensor-to-scalar ratio, δr, down to δr < 0.001. A key aspect of this performance is accurate astrophysical component separation, and the ability to remove polarized thermal dust emission is particularly important. In this paper we note that the CMB frequency spectrum falls off nearly exponentially above 300 GHz relative to the thermal dust spectral energy distribution, and a relatively minor high frequency extension can therefore result in even lower uncertainties and better model reconstructions. Specifically, we compared the baseline design with five extended configurations, while varying the underlying dust modeling, in each of which the High-Frequency Telescope (HFT) frequency range was shifted logarithmically toward higher frequencies, with an upper cutoff ranging between 400 and 600 GHz. In each case, we measured the tensor-to-scalar ratio r uncertainty and bias using both parametric and minimum-variance component-separation algorithms. When the thermal dust sky model includes a spatially varying spectral index and temperature, we find that the statistical uncertainty on r after foreground cleaning may be reduced by as much as 30–50% by extending the upper limit of the frequency range from 400 to 600 GHz, with most of the improvement already gained at 500 GHz. We also note that a broader frequency range leads to higher residuals when fitting an incorrect dust model, but also it is easier to discriminate between models through higher χ 2 sensitivity. Even in the case in which the fitting procedure does not correspond to the underlying dust model in the sky, and when the highest frequency data cannot be modeled with sufficient fidelity and must be excluded from the analysis, the uncertainty on r increases by only about 5% for a 500 GHz configuration compared to the baseline.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2023

Tensor-to-scalar ratio forecasts for extended LiteBIRD frequency configurations

LiteBIRD is a planned JAXA-led cosmic microwave background (CMB) B -mode satellite experiment aiming for launch in the late 2020s, with a primary goal of detecting the imprint of primordial inflationary gravitational waves. Its current baseline focal-plane configuration includes 15 frequency bands between 40 and 402 GHz, fulfilling the mission requirements to detect the amplitude of gravitational waves with the total uncertainty on the tensor-to-scalar ratio, δr , down to δr < 0.001. A key aspect of this performance is accurate astrophysical component separation, and the ability to remove polarized thermal dust emission is particularly important. In this paper we note that the CMB frequency spectrum falls off nearly exponentially above 300 GHz relative to the thermal dust spectral energy distribution, and a relatively minor high frequency extension can therefore result in even lower uncertainties and better model reconstructions. Specifically, we compared the baseline design with five extended configurations, while varying the underlying dust modeling, in each of which the High-Frequency Telescope (HFT) frequency range was shifted logarithmically toward higher frequencies, with an upper cutoff ranging between 400 and 600 GHz. In each case, we measured the tensor-to-scalar ratio r uncertainty and bias using both parametric and minimum-variance component-separation algorithms. When the thermal dust sky model includes a spatially varying spectral index and temperature, we find that the statistical uncertainty on r after foreground cleaning may be reduced by as much as 30–50% by extending the upper limit of the frequency range from 400 to 600 GHz, with most of the improvement already gained at 500 GHz. We also note that a broader frequency range leads to higher residuals when fitting an incorrect dust model, but also it is easier to discriminate between models through higher χ 2 sensitivity. Even in the case in which the fitting procedure does not correspond to the underlying dust model in the sky, and when the highest frequency data cannot be modeled with sufficient fidelity and must be excluded from the analysis, the uncertainty on r increases by only about 5% for a 500 GHz configuration compared to the baseline.

U. Fuskeland↗
DOE OSTI2022

Examining the changes in the spatial manifestation and the rate of arrival of large tornado outbreaks

This study presents an assessment of the spatial and temporal characteristics of large tornado outbreak (LTOs) days, in which several counties were impacted by tornadoes rated F2(EF2) or greater on the Fujita (Enhanced Fujita) scale in one day. A statistical evaluation of changes in the LTO clusters for two periods, 1950–1980 and 1989–2019, has been performed. There is a geographical shift of the nucleus (central impact location) towards the southeast United States. This spatial shift is also accompanied by reduced spatial variance, suggesting LTOs have become less dispersed (or more localized) in the recent period. The overall inter-arrival rate of LTOs, and how it changed during successive 31-year climatological blocks between 1950–2019 was investigated using an exponential probability model. The arrival rate has changed from 124 days during 1950–1980 to 164 days during 1977–2007 and remained relatively constant during later periods, indicating that LTOs are becoming less frequent.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Passive heat removal in horizontally oriented micro-HTGRs

There are novel, horizontally oriented high-temperature gas-cooled micro-reactor (HTGR) designs under consideration because of their portability, simplicity, and reliable operation. These features of the micro-HTGR design can meet the fission battery attributes, such as economic, standardize, installed, unattended and reliable. Although there have been HTGR related safety studies, micro-HTGRs when horizontally oriented are expected to exhibit significantly different thermal physics. During the unavailability of helium circulation, the internal reactor core is designed to cool by block-to-block conduction and radiation, and the reactor vessel surface is cooled by the ambient air. This scenario is anticipated during the transport of the micro-HTGR in a shipping container. The conduction and radiation between the prismatic micro-HTGR blocks in the core can be influenced by variances in the thermal contacts. This work investigated the conduction within a simulated horizontal HTGR core. An experimental setup was used to validate a numerical model. The experimental setup consisted of a hexagonal assembly with scaled prismatic blocks placed within a high-temperature vacuum environment. The gaps between the blocks were well controlled and monitored. The experimental setup was designed in such a way that the temperature variation in the axial direction was minimal, such that the experiment could be observed as a 2D (r, ) heat transfer problem. The pressurized tube was equipped with Infra-Red (IR) transparent windows, and an IR camera was used to capture the spatio-temporal temperature evolution in the hexagonal block assembly during the cooldown experiments. The experimental scenario was computationally modeled with a finite element analysis (FEA) program. Once validated, the computational model was used to investigate the impact of gap conductance on overall decay heat removal. Using a conservative estimate for gap conductance value (100 W/m 2 -K) between the prismatic blocks, there is a negligible increase in temperature observed during decay heat generation.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2017

Radiation Tolerance of Controlled Fusion Welds in High Temperature Oxidation Resistant FeCrAl Alloys

High temperature oxidation resistant iron-chromium-aluminum (FeCrAl) alloys are candidate alloys for nuclear applications due to their exceptional performance during off-normal conditions such as a loss-of-coolant accident (LOCA) compared to currently deployed zirconium-based claddings [1]. A series of studies have been completed to determine the weldability of the FeCrAl alloy class and investigate the weldment performance in the as-received (non-irradiated) state [2,3]. These initial studies have shown the general effects of composition and microstructure on the weldability of FeCrAl alloys. Given this, limited details on the radiation tolerance of FeCrAl alloys and their weldments exist. Here, the highest priority candidate FeCrAl alloys and their weldments have been investigated after irradiation to enable a better understanding of FeCrAl alloy weldment performance within a high-intensity neutron field. The alloys examined include C35M (Fe-13%Cr-5% Al) and variants with aluminum (+2%) or titanium carbide (+1%) additions. Two different sub-sized tensile geometries, SS-J type and SS-2E (or SS-mini), were neutron irradiated in the High Flux Isotope Reactor to 1.8-1.9 displacements per atom (dpa) in the temperature range of 195°C to 559°C. Post irradiation examination of the candidate alloys was completed and included uniaxial tensile tests coupled with digital image correlation (DIC), scanning electron microscopy-electron back scattered diffraction analysis (SEM-EBSD), and SEM-based fractography. In addition to weldment testing, non-welded parent material was examined as a direct comparison between welded and non-welded specimen performance. Both welded and non-welded specimens showed a high degree of radiation-induced hardening near irradiation temperatures of 200°C, moderate radiation-induced hardening near temperatures of 360°C, and almost no radiation-induced hardening at elevated temperatures near 550°C. Additionally, low-temperature irradiations showed the non-welded specimens to exhibit strain-induced softening (decrease in the true stress level) with increasing plastic strain during tensile testing. Fracture for the weldments was found to occur exclusively within the fusion zone. The mechanical performance of the weldment was speculated to be directly linked to variances in the radiation-induced microstructure including the formation of dislocation loops and precipitation of the Cr-rich α' phase. The localized microstructural variation within the weldments, including grain size, was determined to play a significant role in the radiation-induced microstructure. The results summarized within highlight the need for additional data on the radiation tolerance of weldments as the mechanical performance of the fusion zone was shown to be the limiting factor in the overall performance of the weldments.

36 MATERIALS SCIENCE↗
NASA NTRS1995

On-line estimation of error covariance parameters for atmospheric data assimilation

A simple scheme is presented for on-line estimation of covariance parameters in statistical data assimilation systems. The scheme is based on a maximum-likelihood approach in which estimates are produced on the basis of a single batch of simultaneous observations. Simple-sample covariance estimation is reasonable as long as the number of available observations exceeds the number of tunable parameters by two or three orders of magnitude. Not much is known at present about model error associated with actual forecast systems. Our scheme can be used to estimate some important statistical model error parameters such as regionally averaged variances or characteristic correlation length scales. The advantage of the single-sample approach is that it does not rely on any assumptions about the temporal behavior of the covariance parameters: time-dependent parameter estimates can be continuously adjusted on the basis of current observations. This is of practical importance since it is likely to be the case that both model error and observation error strongly depend on the actual state of the atmosphere. The single-sample estimation scheme can be incorporated into any four-dimensional statistical data assimilation system that involves explicit calculation of forecast error covariances, including optimal interpolation (OI) and the simplified Kalman filter (SKF). The computational cost of the scheme is high but not prohibitive; on-line estimation of one or two covariance parameters in each analysis box of an operational bozed-OI system is currently feasible. A number of numerical experiments performed with an adaptive SKF and an adaptive version of OI, using a linear two-dimensional shallow-water model and artificially generated model error are described. The performance of the nonadaptive versions of these methods turns out to depend rather strongly on correct specification of model error parameters. These parameters are estimated under a variety of conditions, including uniformly distributed model error and time-dependent model error statistics.

Dee, Dick P.↗
DOE OSTI2020

Computational study of the adsorption of bimetallic clusters on alumina substrate

We performed computational investigation of the adsorption of bimetallic Pd 3 M 2 (where M changes from Ag, Au, Co, Cu, Mn, Ni, Pt, and Ru) cluster on the hydroxylated alumina surface. Previously, it was shown that small silver cluster can control the rate of discharge at the cathode of lithium-oxygen battery. The gap near the fermi energy was shown to control the oxygen reduction, an important reaction for LiO 2 formation. Controlling the gap would ultimately control the rate of LiO 2 formation. One can vary the size of the cluster to vary the gap, however, this "knob" provides limited variance in the gap. Alloying, in combination with size variation offer a much wider control of the gap, hence the LiO 2 formation. Using Density Functional Theory (DFT), we determined the most stable geometry of the bimetallic clusters Pd 3 M 2 and calculated the binding energies of these clusters on the alumina substrate which ranges from 0.2 eV to 0.25 eV depending upon the composition of the alloy-cluster, its orientation and the adsorption site. We also find that Pd atoms bind strongly with the substrate oxygen atoms with an average short bond-length of about 2.2 angstrom. We explored how the gap at the Fermi level of the system varies as a function of elemental composition and the calculated gap ranges from 0 meV to 90 meV. Charges distribution using Bader analysis was also performed to probe how charges are transferred between the cluster and the substrate. These preliminary results will open the door for more systematic studies of alloy clusters of different size and stoichiometry for Li-O 2 battery cathode design.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

VOYAGER OBSERVATIONS OF MAGNETIC WAVES DUE TO NEWBORN INTERSTELLAR PICKUP IONS: 2–6 au

We report observations by the Voyager 1 and 2 spacecraft of low-frequency magnetic waves excited by newborn interstellar pickup ions H{sup +} and He{sup +} during 1978–1979 when the spacecraft were in the range from 2 to 6.3 au. The waves have the expected association with the cyclotron frequency of the source ions, are left-hand polarized in the spacecraft frame, and have minimum variance directions that are quasi-parallel to the local mean magnetic field. There is one exception to this in that one wave event that is excited by pickup H{sup +} is right-hand polarized in the spacecraft frame, but similar exceptions have been reported by Cannon et al. and remain unexplained. We apply the theory of Lee and Ip that predicts the energy spectrum of the waves and then compare growth rates with turbulent cascade rates under the assumption that turbulence acts to destroy the enhanced wave activity and transport the associated energy to smaller scales where dissipation heats the background plasma. As with Cannon et al., we find that the ability to observe the waves depends on the ambient turbulence being weak when compared with growth rates, thereby allowing sustained wave growth. This analysis implies that the coupled processes of pitch-angle scattering and wave generation are continuously associated with newly ionized pickup ions, despite the fact that the waves themselves may not be directly observable. When waves are not observed, but wave excitation can be argued to be present, the wave energy is simply absorbed by the turbulence at a rate that prevents significant accumulation. In this way, the kinetic process of wave excitation by scattering of newborn ions continues to heat the plasma without producing observable wave energy. These findings support theoretical models that invoke efficient scattering of new pickup ions, leading to turbulent driving in the outer solar wind and in the IBEX ribbon beyond the heliopause.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Verrucomicrobia are prevalent in north-temperate freshwater lakes and display class-level preferences between lake habitats

The bacterial phylum Verrucomicrobia was formally described two decades ago and originally believed to be a minor member of many ecosystems; however, it is now recognized as ubiquitous and abundant in both soil and aquatic systems. Nevertheless, knowledge of the drivers of its relative abundance and within-phylum habitat preferences remains sparse, especially in lake systems. Here, we documented the distribution of Verrucomicrobia in 12 inland lakes in Southeastern Michigan, a Laurentian Great Lake (Lake Michigan), and a freshwater estuary, which span a gradient in lake sizes, depths, residence times, and trophic states. A wide range of physical and geochemical parameters was covered by sampling seasonally from the surface and bottom of each lake, and by separating samples into particle-associated and free-living fractions. On average, Verrucomicrobia was the 4 th most abundant phylum (range 1.7–41.7%). Fraction, season, station, and depth explained up to 70% of the variance in Verrucomicrobia community composition and preference for these habitats was phylogenetically conserved at the class-level. When relative abundance was linearly modeled against environmental data, Verrucomicrobia and non-Verrucomicrobia bacterial community composition correlated to similar quantitative environmental parameters, although there were lake system-dependent differences and > 55% of the variance remained unexplained. A majority of the phylum exhibited preference for the particle-associated fraction and two classes (Opitutae and Verrucomicrobiae) were identified to be more abundant during the spring season. This study highlights the high relative abundance of Verrucomicrobia in north temperate lake systems and expands insights into drivers of within-phylum habitat preferences of the Verrucomicrobia.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Agent-Based Model of Combined Community- and Jail-Based Take-Home Naloxone Distribution

Importance Opioid-related overdose accounts for almost 80 000 deaths annually across the US. People who use drugs leaving jails are at particularly high risk for opioid-related overdose and may benefit from take-home naloxone (THN) distribution. Objective To estimate the population impact of THN distribution at jail release to reverse opioid-related overdose among people with opioid use disorders. Design, Setting, and Participants This study developed the agent-based Justice-Community Circulation Model (JCCM) to model a synthetic population of individuals with and without a history of opioid use. Epidemiological data from 2014 to 2020 for Cook County, Illinois, were used to identify parameters pertinent to the synthetic population. Twenty-seven experimental scenarios were examined to capture diverse strategies of THN distribution and use. Sensitivity analysis was performed to identify critical mediating and moderating variables associated with population impact and a proxy metric for cost-effectiveness (ie, the direct costs of THN kits distributed per death averted). Data were analyzed between February 2022 and March 2024. Intervention Modeled interventions included 3 THN distribution channels: community facilities and practitioners; jail, at release; and social network or peers of persons released from jail. Main Outcomes and Measures The primary outcome was the percentage of opioid-related overdose deaths averted with THN in the modeled population relative to a baseline scenario with no intervention. Results Take-home naloxone distribution at jail release had the highest median (IQR) percentage of averted deaths at 11.70% (6.57%-15.75%). The probability of bystander presence at an opioid overdose showed the greatest proportional contribution (27.15%) to the variance in deaths averted in persons released from jail. The estimated costs of distributed THN kits were less than $\$$15 000 per averted death in all 27 scenarios. Conclusions and Relevance This study found that THN distribution at jail release is an economical and feasible approach to substantially reducing opioid-related overdose mortality. Training and preparation of proficient and willing bystanders are central factors in reaching the full potential of this intervention.

Tatara, Eric [Argonne National Laboratory (ANL), A↗
DOE OSTI2019

A probabilistic perspective on thermodynamic parameter uncertainties: Understanding aqueous speciation of mercury

Speciation plays an important role in determining the fate and transport of metals in terrestrial surface and subsurface systems. Equilibrium speciation modeling in aqueous systems relies on thermodynamic constants (log K values) of complexes, which are subject to uncertainties. In this study, using Monte Carlo (MC) simulations with Latin hypercube sampling (LHS) we systematically analyze the propagation of thermodynamic constant uncertainty through speciation modeling of an inorganic mercury-sulfide-chloride-water system. We find that seemingly small variances of the input log K normal distributions can lead to output species concentrations spanning multiple orders of magnitude, with highly skewed probability distributions. When equilibrium with mineral metacinnabar (β-HgS(s)) is neglected, the relative uncertainty of each output species is strongly positively correlated with the skewness of its concentration probability distribution, i.e., the lowest uncertainty occurs when the species concentration probability distribution is the most negatively skewed as its concentration approaches the total element concentration limit. The highest uncertainty in the identity of dominant species is located around species equivalence points. For cases where the mineral equilibrium is included, we derive analytical probability density functions for the log concentrations of all major species in the system. The mineral log K uncertainty is found to be an important contributor to all output concentration uncertainties. The analysis of combined effects of both pH and total sulfide concentration on output concentration uncertainties shows that high concentration uncertainties occur under highly sulfidic alkaline conditions and low uncertainties at low pH and sulfide concentrations. Finally, an analysis as presented here can distinguish between conditions that require a full uncertainty analysis and those for which the classical deterministic speciation modeling suffices.

58 GEOSCIENCES↗
DOE OSTI2023

Large-scale analysis of structural brain asymmetries in schizophrenia via the ENIGMA consortium

Left–right asymmetry is an important organizing feature of the healthy brain that may be altered in schizophrenia, but most studies have used relatively small samples and heterogeneous approaches, resulting in equivocal findings. We carried out the largest case–control study of structural brain asymmetries in schizophrenia, with MRI data from 5,080 affected individuals and 6,015 controls across 46 datasets, using a single image analysis protocol. Asymmetry indexes were calculated for global and regional cortical thickness, surface area, and subcortical volume measures. Differences of asymmetry were calculated between affected individuals and controls per dataset, and effect sizes were meta-analyzed across datasets. Small average case–control differences were observed for thickness asymmetries of the rostral anterior cingulate and the middle temporal gyrus, both driven by thinner left-hemispheric cortices in schizophrenia. Analyses of these asymmetries with respect to the use of antipsychotic medication and other clinical variables did not show any significant associations. Assessment of age- and sex-specific effects revealed a stronger average leftward asymmetry of pallidum volume between older cases and controls. Case–control differences in a multivariate context were assessed in a subset of the data (N = 2,029), which revealed that 7% of the variance across all structural asymmetries was explained by case–control status. Subtle case–control differences of brain macrostructural asymmetry may reflect differences at the molecular, cytoarchitectonic, or circuit levels that have functional relevance for the disorder. Reduced left middle temporal cortical thickness is consistent with altered left-hemisphere language network organization in schizophrenia.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

Rare Events via Cross-Entropy Population Monte Carlo

Rare events are events that happen with very low frequency. Estimating rare event probabilities using Monte Carlo techniques is computationally expensive, often to the point of intractability, and special methods are required. Importance sampling (IS) is a well known technique that uses a proposal distribution in place of a target distribution to lower the variance of the estimator. Key to the success of IS methods is the choice of a proposal distribution, or the parameters governing the distribution. Adaptive importance sampling improves the parameters of a family or population of proposal distributions iteratively through trials. We present a novel cross-entropy population Monte Carlo algorithm, which adapts the parameters of proposals through the cross-entropy method. The proposed method stands apart from previous work in that we are not optimizing a mixture distribution. Instead, we leverage deterministic mixture weights and optimize the distributions individually through a reinterpretation of the typical derivation of the cross-entropy method. Demonstrations on rare event examples show that the algorithm can outperform existing resampling based population Monte Carlo methods, especially for higher-dimensional problems. Finally, we also demonstrate efficacy on a conjunction analysis problem.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1995

Viking Lander image analysis of Martian atmospheric dust

We have reanalyzed three sets of Viking Lander 1 and 2 (VL1 and VL2) images of the Martian atmosphere to better evaluate the radiative properties of the atmospheric dust particles. The properties of interest are the first two moments of the size distribution, the single-scattering albedo, the dust single-scattering phase function, and the imaginary index of refraction. These properties provide a good definition of the influence that the atmospheric dust has on heating of the atmosphere. Our analysis represents a significant improvement over past analyses (Pollack et al. 1977, 1979) by deriving more accurate brightness closer to the sun, by carrying out more precise analyses of the data to acquire the quantities of interest, and by using a better representation of scattering by nonspherical particles. The improvements allow us to better define the diffraction peak and hence the size distribution of the particles. For a lognormal particle size distribution, the first two moments of the size distribution, weighted by the geometric cross section, are found. The geometric cross-section weighted mean radius r(sub eff) is found to be 1.85 +/- 0.3 micrometers at VL2 during northern summer when dust loading was low and 1.52 +/- 0.3 micrometers at VL1 during the first dust storm. In both cases the best cross-section weighted mean variance nu(sub eff) of the size distribution is equal to 0.5 +/- 0.2 micrometers. The changes in size distribution, and thus radiative properties, do not represent a substantial change in solar energy deposition in the atmosphere over the Pollak et al. (1977, 1979) estimates.

Pollack, James B.↗

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