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Goal-oriented sensitivity analysis for lattice kinetic Monte Carlo simulations

In this paper we propose a new class of coupling methods for the sensitivity analysis of high dimensional stochastic systems and in particular for lattice Kinetic Monte Carlo (KMC). Sensitivity analysis for stochastic systems is typically based on approximating continuous derivatives with respect to model parameters by the mean value of samples from a finite difference scheme. Instead of using independent samples the proposed algorithm reduces the variance of the estimator by developing a strongly correlated-“coupled”- stochastic process for both the perturbed and unperturbed stochastic processes, defined in a common state space. The novelty of our construction is that the new coupled process depends on the targeted observables, e.g., coverage, Hamiltonian, spatial correlations, surface roughness, etc., hence we refer to the proposed method as goal-oriented sensitivity analysis. In particular, the rates of the coupled Continuous Time Markov Chain are obtained as solutions to a goal-oriented optimization problem, depending on the observable of interest, by considering the minimization functional of the corresponding variance. We show that this functional can be used as a diagnostic tool for the design and evaluation of different classes of couplings. Furthermore, the resulting KMC sensitivity algorithm has an easy implementation that is based on the Bortz–Kalos–Lebowitz algorithm's philosophy, where events are divided in classes depending on level sets of the observable of interest. Finally, we demonstrate in several examples including adsorption, desorption, and diffusion Kinetic Monte Carlo that for the same confidence interval and observable, the proposed goal-oriented algorithm can be two orders of magnitude faster than existing coupling algorithms for spatial KMC such as the Common Random Number approach. We also provide a complete implementation of the proposed sensitivity analysis algorithms, including various spatial KMC examples, in a supplementary MATLAB source code.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

WE-FG-207B-04: Noise Suppression for Energy-Resolved CT Via Variance Weighted Non-Local Filtration

Purpose: The photon starvation problem is exacerbated in energy-resolved CT, since the detected photons are shared by multiple energy channels. Using pixel similarity-based non-local filtration, we aim to produce accurate and high-resolution energy-resolved CT images with significantly reduced noise. Methods: Averaging CT images reconstructed from different energy channels reduces noise at the price of losing spectral information, while conventional denoising techniques inevitably degrade image resolution. Inspired by the fact that CT images of the same object at different energies share the same structures, we aim to reduce noise of energy-resolved CT by averaging only pixels of similar materials - a non-local filtration technique. For each CT image, an empirical exponential model is used to calculate the material similarity between two pixels based on their CT values and the similarity values are organized in a matrix form. A final similarity matrix is generated by averaging these similarity matrices, with weights inversely proportional to the estimated total noise variance in the sinogram of different energy channels. Noise suppression is achieved for each energy channel via multiplying the image vector by the similarity matrix. Results: Multiple scans on a tabletop CT system are used to simulate 6-channel energy-resolved CT, with energies ranging from 75 to 125 kVp. On a low-dose acquisition at 15 mA of the Catphan©600 phantom, our method achieves the same image spatial resolution as a high-dose scan at 80 mA with a noise standard deviation (STD) lower by a factor of >2. Compared with another non-local noise suppression algorithm (ndiNLM), the proposed algorithms obtains images with substantially improved resolution at the same level of noise reduction. Conclusion: We propose a noise-suppression method for energy-resolved CT. Our method takes full advantage of the additional structural information provided by energy-resolved CT and preserves image values at each energy level. Research reported in this publication was supported by the National Institute Of Biomedical Imaging And Bioengineering of the National Institutes of Health under Award Number R21EB019597. The content is solely the responsibility of the authors and does not necessarily represent the official views of the National Institutes of Health.

60 APPLIED LIFE SCIENCES↗

Multilevel Monte Carlo Estimators For Derivative-Free Optimization Under Uncertainty

Optimization is a key tool for scientific and engineering applications; however, in the presence of models affected by uncertainty, the optimization formulation needs to be extended to consider statistics of the quantity of interest. Optimization under uncertainty (OUU) deals with this endeavor and requires uncertainty quantification analyses at several design locations; i.e., its overall computational cost is proportional to the cost of performing a forward uncertainty analysis at each design location. An OUU workflow has two main components: an inner loop strategy for the computation of statistics of the quantity of interest, and an outer loop optimization strategy tasked with finding the optimal design, given a merit function based on the inner loop statistics. Here, in this work, we propose to alleviate the cost of the inner loop uncertainty analysis by leveraging the so-called multilevel Monte Carlo (MLMC) method, which is able to allocate resources over multiple models with varying accuracy and cost. The resource allocation problem in MLMC is formulated by minimizing the computational cost given a target variance for the estimator. We consider MLMC estimators for statistics usually employed in OUU workflows and solve the corresponding allocation problem. For the outer loop, we consider a derivative-free optimization strategy implemented in the SNOWPAC library; our novel strategy is implemented and released in the Dakota software toolkit. We discuss several numerical test cases to showcase the features and performance of our approach with respect to its Monte Carlo single fidelity counterpart.

97 MATHEMATICS AND COMPUTING↗

Comparison of Organ Dose and Dose Equivalent Using Ray Tracing of Male and Female Voxel Phantoms to Space Flight Phantom Torso Data

Phantom torso experiments have been flown on the space shuttle and International Space Station (ISS) providing validation data for radiation transport models of organ dose and dose equivalents. We describe results for space radiation organ doses using a new human geometry model based on detailed Voxel phantoms models denoted for males and females as MAX (Male Adult voXel) and Fax (Female Adult voXel), respectively. These models represent the human body with much higher fidelity than the CAMERA model currently used at NASA. The MAX and FAX models were implemented for the evaluation of directional body shielding mass for over 1500 target points of major organs. Radiation exposure to solar particle events (SPE), trapped protons, and galactic cosmic rays (GCR) were assessed at each specific site in the human body by coupling space radiation transport models with the detailed body shielding mass of MAX/FAX phantom. The development of multiple-point body-shielding distributions at each organ site made it possible to estimate the mean and variance of space dose equivalents at the specific organ. For the estimate of doses to the blood forming organs (BFOs), active marrow distributions in adult were accounted at bone marrow sites over the human body. We compared the current model results to space shuttle and ISS phantom torso experiments and to calculations using the CAMERA model.

Kim, Myung-Hee Y.↗

Errors in radial velocity variance from Doppler wind lidar

A high-fidelity lidar turbulence measurement technique relies on accurate estimates of radial velocity variance that are subject to both systematic and random errors determined by the autocorrelation function of radial velocity, the sampling rate, and the sampling duration. Our paper quantifies the effect of the volumetric averaging in lidar radial velocity measurements on the autocorrelation function and the dependence of the systematic and random errors on the sampling duration, using both statistically simulated and observed data. For current-generation scanning lidars and sampling durations of about 30 min and longer, during which the stationarity assumption is valid for atmospheric flows, the systematic error is negligible but the random error exceeds about 10%.

54 ENVIRONMENTAL SCIENCES↗

Neural Active Manifolds: Nonlinear Dimensionality Reduction for Uncertainty Quantification

We present a new approach for nonlinear dimensionality reduction, specifically designed for computationally expensive mathematical models. We leverage autoencoders to discover a one-dimensional neural active manifold (NeurAM) capturing the model output variability, through the aid of a simultaneously learnt surrogate model with inputs on this manifold. Our method only relies on model evaluations and does not require the knowledge of gradients. The proposed dimensionality reduction framework can then be applied to assist outer loop many-query tasks in scientific computing, like sensitivity analysis and multifidelity uncertainty propagation. In particular, we prove, both theoretically under idealized conditions, and numerically in challenging test cases, how NeurAM can be used to obtain multifidelity sampling estimators with reduced variance by sampling the models on the discovered low-dimensional and shared manifold among models. Several numerical examples illustrate the main features of the proposed dimensionality reduction strategy and highlight its advantages with respect to existing approaches in the literature.

Autoencoders↗

The current status of REH theory

A response is made to the evaluation of Fitch (1980) of REH (random evolutionary hits) theory for the evolutionary divergence of proteins and nucleic acids. Correct calculations for the beta hemoglobin mRNAs of the human, mouse and rabbit in the absence and presence of selective constraints are summarized, and it is shown that the alternative evolutionary analysis of Fitch underestimates the total fixed mutations. It is further shown that the model used by Fitch to test for the completeness of the count of total base substitutions is in fact a variant of REH theory. Considerations of the variance inherent in evolutionary estimations are also presented which show the REH model to produce no more variance than other evolutionary models. In the reply, it is argued that, despite the objections raised, REH theory applied to proteins gives inaccurate estimates of total gene substitutions. It is further contended that REH theory developed for nucleic sequences suffers from problems relating to the frequency of nucleotide substitutions, the identity of the codons accepting silent and amino acid-changing substitutions, and estimate uncertainties.

Holmquist, R.↗

Validation Assessment for the Soil Moisture Active Passive (SMAP) Level 4 Carbon (L4_C) Data Product Version 5

The post-launch Cal/Val phase of the SMAP mission is guided by two primary objectives for each science product team: 1) to calibrate, verify, and improve the performance of the science algorithms, and 2) validate accuracies of the science data products as specified in the SMAP Level-1 mission science requirements. Algorithm science and product maintenance activities during the SMAP extended mission phase have also involved periodic algorithm calibration and product refinements to maintain or enhance product consistency and performance as well as science utility. This report provides an assessment of the latest (Version 5) SMAP Level 4 Carbon (L4_C) product. The L4_C Version 5 (v5) global record now spans more than six years (March 2015 – present) of SMAP operations and has benefited from five major reprocessing updates to the operational product. These reprocessing events and L4_C product release updates have incorporated various algorithm refinements and calibration adjustments to account for similar refinements to the upstream GEOS land model assimilation system, SMAP brightness temperatures, and MODIS vegetation inputs used for L4_C processing. The SMAP L4_C algorithms utilize a terrestrial carbon flux model informed by daily surface and root zone soil moisture information contributed from the SMAP Level 4 Soil Moisture (L4_SM) product along with optical remote sensing-based (e.g. MODIS-based) land cover and canopy fractional photosynthetic active radiation (fPAR), and other ancillary biophysical data. The carbon flux model estimates global daily net ecosystem CO2 exchange (NEE) and the component carbon fluxes, namely, vegetation gross primary production (GPP) and soil heterotrophic respiration (Rh). Other L4_C product elements include surface (~0-5 cm depth) soil organic carbon (SOC) stocks and associated environmental constraints to these processes, including soil moisture-related controls on GPP and ecosystem respiration (Kimball et al. 2014, Jones et al. 2017). The L4_C product addresses SMAP carbon cycle science objectives by: 1) providing a direct link between terrestrial carbon fluxes and underlying freeze/thaw and soil moisture-related constraints to these processes, 2) documenting primary connections between terrestrial water, energy and carbon cycles, and 3) improving understanding of terrestrial carbon sink activity. The SMAP L4_C algorithms and operational product are mature and at a CEOS Validation Stage 4 level (Jackson et al. 2012) based on extensive validation of the multi-year record against a diverse array of independent benchmarks, well characterized global performance, and systematic refinements gained from five major reprocessing events. There are no Level-1 mission science requirements for the L4_C product; however, self-imposed requirements have been established focusing on NEE as the primary product field for validation, and on demonstrating L4_C accuracy and success in meeting product science requirements (Jackson et al. 2012). The other L4_C product fields also have strong utility for carbon science applications (e.g., Liu et al. 2019, Endsley et al. 2020); however, analysis of these other fields is considered secondary relative to primary validation activities focusing on NEE. The L4_C targeted accuracy requirements are to meet or exceed a mean unbiased root-mean-square error (ubRMSE, or standard deviation of the error) for NEE of 1.6 g C m-2 d-1 and 30 g C m-2 yr-1, emphasizing northern (≥45°N) boreal and arctic ecosystems; this accuracy is similar to that of tower eddy covariance measurement-based observations (Baldocchi 2008). Methods used for the latest v5 L4_C product performance and validation assessment have been established from the SMAP Cal/Val plan and previous studies (Jackson et al. 2012, Jones et al. 2017) and include: 1) consistency evaluations of the product fields against earlier product releases (version 4 or earlier); 2) comparisons of daily carbon flux estimates with independent tower eddy 4covariance measurement-based daily carbon (CO2) flux observations from core tower validation sites (CVS); and 3) consistency checks against other global carbon products, including soil carbon inventory records, global GPP records derived from tower observation upscaling methods, and satellite-based observations of canopy solar induced chlorophyll fluorescence (SIF) as a surrogate for GPP. Metrics used to evaluate relative agreement between L4_C product fields and observational benchmarks include correlation (r-value), RMSE differences, bias and model sensitivity diagnostics. Following these validation criteria, the present report provides a validation assessment of the latest L4_C product release (v5). Detailed descriptions of the L4_C algorithm and additional global product accuracy and performance results are given elsewhere (Jones et al. 2017, Endsley et al. 2020). The v5 L4_C product replaces earlier product versions and continues to show: (i) accuracy and performance levels meeting or exceeding SMAP L4_C science requirements; (ii) improvement over the previous product version (version 4); and (iii) suitability for a diversity of science applications. Example L4_C applications from the recent literature include clarifying environmental trends and controls on the northern terrestrial carbon sink (Liu et al. 2019), diagnosing drought-related impacts on ecosystem productivity (Li et al. 2020), and regional monitoring of cropland conditions for projecting annual yields (Wurster et al. 2020). 2EXPECTED L4_C ALGORITHM AND PRODUCTPERFORMANCE The L4_C algorithm performance, including variance and uncertainty estimates of model outputs, was determined during the mission pre-launch phase through spatially explicit model sensitivity studies using available model inputs similar to those currently being used for operational production and evaluating the resulting model simulations over the observed range of northern (≥45 °N) and global conditions (Kimball et al. 2012, Entekhabi et al. 2014). The L4_C algorithm options were also evaluated during the mission prelaunch phase, including deriving canopy fPAR from lower order NDVI (Normalized Difference Vegetation Index) inputs in lieu of using MODIS (MOD15) fPAR; and including an explicit model representation of boreal fire disturbance recovery impacts. These results indicated that the L4_C accuracy requirements (i.e., NEE ubRMSE ≤ 30 g C m-2 yr-1or ≤ 1.6 g C m-2 d-1) could be met from the baseline algorithms over more than 82% and 89% of global and northern vegetated land areas, respectively (Yi et al. 2013, Kimball et al. 2014). The global L4_C algorithm error budget for NEE derived during the mission prelaunch phase indicated that the estimated NEE ubRMSE uncertainty is proportional to GPP and is therefore larger in higher biomass productivity areas, including forests and croplands (Kimball et al. 2014). Likewise, NEE ubRMSE uncertainty is expected to be lower in less-productive areas, including grasslands and shrublands. Expected model NEE ubRMSE levels were also generally within targeted accuracy levels for characteristically less-productive boreal and Arctic biomes, even though relative model error as a proportion of total productivity (NEE RMSE / GPP) may be large in these areas. The estimated NEE uncertainty was lower than expected in some warmer tropical high biomass productivity areas (e.g. Amazon rainforest) because of reduced low temperature and moisture constraints to the L4_C respiration calculations so that the bulk of model uncertainty is contributed by GPP in these areas. Model NEE uncertainty in the African Congo was estimated to

SMAP↗

The fundamental structure function of oscillator noise models

Continuous-time models of oscillator phase noise x(t) usually have stationary nth differences, for some n. The covariance structure of such a model can be characterized in the time domain by the structure function: D sub n (t;gamma sub 1, gamma sub 2) = E delta (n) sub gamma sub 1 x(s+t) delta(n) sub gamma sub 2 x (s). Although formulas for the special case D sub 2 (0;gamma,gamma) (the Allan variance times 2 gamma(2)) exist for power-law spectral models, certain estimation problems require a more complete knowledge of (0). Exhibited is a much simpler function of one time variable, D(t), from which (0) can easily be obtained from the spectral density by uncomplicated integrations. Believing that D(t) is the simplest function of time that holds the same information as (0), D(t) is called the fundamental structure function. D(t) is computed for several power-law spectral models. Two examples are D(t) = K/t/(3) for random walk FM, D(t) = Kt(2) 1n/t/ for flicker FM. Then, to demonstrate its use, a BASIC program is given that computes means and variances of two Allan variance estimators, one of which incorporates a method of frequency drift estimation and removal.

Greenhall, C. A.↗

Characterizing the convective boundary layer turbulence with a High Spectral Resolution Lidar

Abstract High Spectral Resolution Lidar (HSRL) aerosol backscatter coefficient observations collected in Norman, Oklahoma, USA, between April and July 2012 were analyzed to characterize the turbulent fluctuations in the convective boundary layer (CBL). Seventeen cloud‐free 2 h periods, during which the CBL was quasi‐stationary in the late afternoon, were selected. Autocovariance techniques were applied to each 2 h period to derive vertical profiles of statistical moments and integral scale. The low random noise level in the HSRL allowed meaningful estimates of the variance, skewness ( S ), and kurtosis ( K ) of the aerosol backscatter field to be computed. The S profiles showed a transition from negative to positive just below the top of the CBL ( z i ); this suggests that there are relatively few narrow plumes of aerosol‐laden air being lofted from the CBL into the free troposphere (yielding positive S above z i ) and similarly that there are some plumes of cleaner air descending from the free troposphere into the CBL (negative S below z i ). Vertical profiles of K indicated that the distribution of aerosols transitioned from leptokurtic to platykurtic just above z i . However, the profile of K is not symmetric around z i ; the turbulence is more intermittent above z i and below 0.8 z i , but the turbulent motions are relatively constant between 0.8 z i and z i . The relationship between S and K in the upper portion of the CBL and through the interfacial layer indicated that the distribution of turbulence is not Gaussian (i.e., S is 0 and K is 3) at any height.

McNicholas, Callie↗

Multifidelity uncertainty quantification with models based on dissimilar parameters

Multifidelity uncertainty quantification (MF UQ) sampling approaches have been shown to significantly reduce the variance of statistical estimators while preserving the bias of the highest-fidelity model, provided that the low-fidelity models are well correlated. However, maintaining a high level of correlation can be challenging, especially when models depend on different input uncertain parameters, which drastically reduces the correlation. Existing MF UQ approaches do not adequately address this issue. In this work, we propose a new sampling strategy that exploits a shared space to improve the correlation among models with dissimilar parameterization. We achieve this by transforming the original coordinates onto an auxiliary manifold using the adaptive basis (AB) method (Tipireddy and Ghanem, 2014). The AB method has two main benefits: (1) it provides an effective tool to identify the low-dimensional manifold on which each model can be represented, and (2) it enables easy transformation of polynomial chaos representations from high- to low-dimensional spaces. This latter feature is used to identify a shared manifold among models without requiring additional evaluations. Here we present two algorithmic flavors of the new estimator to cover different analysis scenarios, including those with legacy and non-legacy high-fidelity (HF) data. We provide numerical results for analytical examples, a direct field acoustic test, and a finite element model of a nuclear fuel assembly. For all examples, we compare the proposed strategy against both single-fidelity and MF estimators based on the original model parameterization.

42 ENGINEERING↗

Equilibration and analysis of first-principles molecular dynamics simulations of water

First-principles molecular dynamics (FPMD) simulations based on density functional theory are becoming increasingly popular for the description of liquids. In view of the high computational cost of these simulations, the choice of an appropriate equilibration protocol is critical. In this study, we assess two methods of estimation of equilibration times using a large dataset of first-principles molecular dynamics simulations of water. The Gelman-Rubin potential scale reduction factor [A. Gelman and D. B. Rubin, Stat. Sci. 7, 457 (1992)] and the marginal standard error rule heuristic proposed by White [Simulation 69, 323 (1997)] are evaluated on a set of 32 independent 64-molecule simulations of 58 ps each, amounting to a combined cumulative time of 1.85 ns. The availability of multiple independent simulations also allows for an estimation of the variance of averaged quantities, both within MD runs and between runs. We analyze atomic trajectories, focusing on correlations of the Kohn-Sham energy, pair correlation functions, number of hydrogen bonds, and diffusion coefficient. The observed variability across samples provides a measure of the uncertainty associated with these quantities, thus facilitating meaningful comparisons of different approximations used in the simulations. We find that the computed diffusion coefficient and average number of hydrogen bonds are affected by a significant uncertainty in spite of the large size of the dataset used. Lastly, a comparison with classical simulations using the TIP4P/2005 model confirms that the variability of the diffusivity is also observed after long equilibration times. Complete atomic trajectories and simulation output files are available online for further analysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Molecular-gas-dynamics simulations of turbulent Couette flow over a mean-free-path-scale permeable substrate

Here we report flow statistics and visualizations from molecular-gas-dynamics simulations using the direct simulation Monte Carlo (DSMC) method for turbulent Couette flow in a minimal domain where the lower wall is replaced by an idealized permeable fibrous substrate representative of thermal-protection-system materials for which the Knudsen number is O(10 -1 ). Comparisons are made with smooth-wall DSMC simulations and smooth-wall direct numerical simulations (DNS) of the Navier-Stokes equations for the same conditions. Roughness, permeability, and noncontinuum effects are assessed. In the range of Reynolds numbers considered herein, the scalings of the skin friction on the permeable substrate and of the mean flow within the substrate suggest that they are dominated by viscous effects. While the regenerative cycle characteristic of smooth-wall turbulence remains intact for all cases considered, we observe that the near-wall velocity fluctuations are modulated by the permeable substrate with a wavelength equal to the pore spacing. Additionally, the flow within the substrate shows significant rarefaction effects, resulting in an apparent permeability that is 13% larger than the intrinsic permeability. In contrast, the smooth-wall DSMC and DNS simulations exhibit remarkably good agreement for the statistics examined, despite the Knudsen number based on the viscous length scale being as large as O(10 -1 ). This latter result is at variance with classical estimates for the breakdown of the continuum assumption and calls for further investigations into the interaction of noncontinuum effects and turbulence.

42 ENGINEERING↗

Hypothesis tests for the detection of constant speed radiation moving sources

Radiation Portal Monitors are deployed in linear network to detect radiological material in motion. As a complement to single and multichannel detection algorithms, inefficient under too low signal to noise ratios, temporal correlation algorithms have been introduced. Test hypothesis methods based on empirically estimated mean and variance of the signals delivered by the different channels have shown significant gain in terms of a tradeoff between detection sensitivity and false alarm probability. This paper discloses the concept of a new hypothesis test for temporal correlation detection methods, taking advantage of the Poisson nature of the registered counting signals, and establishes a benchmark between this test and its empirical counterpart. The simulation study validates that in the four relevant configurations of a pedestrian source carrier under respectively high and low count rate radioactive background, and a vehicle source carrier under the same respectively high and low count rate radioactive background, the newly introduced hypothesis test ensures a significantly improved compromise between sensitivity and false alarm, while guaranteeing the stability of its optimization parameter regardless of signal to noise ratio variations between 2 to 0.8. (authors)

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Parameters’ Covariance in Neutron Time of Flight Analysis – Explicit Formulae

We present here a method that estimates the parameters’ variance in a parametric model for neutron time of flight (NToF). The analytical formulae for parameter variances, obtained independently of calculation of parameter values from measured data, express the variances in terms of the choice, settings, and placement of the detector and the oscilloscope. Consequently, the method can serve as a tool in planning a measurement setup.

fusion↗

Modeling Rare Events in High Dimensional Stochastics Systems

The main issue addressed in this note is the study of an algorithm to accelerate the computation of kinetic rates in the context of molecular dynamics(MD). It is based on parallel simulations of short-time trajectories and its main components are: a decomposition of phase space into macrostates or cells, a resampling procedure that ensures that the number of parallel replicas (MD simulations) in each macro-state remains constant, the use of multiple populations (colored replicas) to compute multiple rates (e.g., forward and backward rates) in one simulation. The method leads to enhancing the sampling of macro-states associated to the transition states, since in traditional MD these are likely to be depleted even after short-time simulations. By allowing parallel replicas to carry different probabilistic weights, the number of replicas within each macro-state can be maintained constant without introducing any bias. The empirical variance of the estimated reaction rate, defined as a probability flux, is expectedly diminished. This note is a first attempt towards a better mathematical and numerical understanding of this method. It provides first a mathematical formalization of the notion of colors. Then, the link between this algorithm and a set of closely related methods having been proposed in the literature within the past few years is discussed. Lastly, numerical results are provided that illustrate the efficiency of the method.

59 BASIC BIOLOGICAL SCIENCES↗

Doppler Lidar Vertical Velocity Statistics Value-Added Product

Accurate height-resolved measurements of higher-order statistical moments of vertical velocity fluctuations are crucial for improved understanding of turbulent mixing and diffusion, convective initiation, and cloud life cycles. The Atmospheric Radiation Measurement (ARM) Climate Research Facility operates coherent Doppler lidar systems at several sites around the globe. These instruments provide measurements of clear-air vertical velocity profiles in the lower troposphere with a nominal temporal resolution of 1 sec and height resolution of 30 m. The purpose of the Doppler lidar vertical velocity statistics (DLWSTATS) value-added product (VAP) is to produce height- and time-resolved estimates of vertical velocity variance, skewness, and kurtosis from these raw measurements. The VAP also produces estimates of cloud properties, including cloud-base height (CBH), cloud frequency, cloud-base vertical velocity, and cloud-base updraft fraction.

47 OTHER INSTRUMENTATION↗

In Situ Inference for Earth System Predictability

An understanding of future evolution in precipitation extremes is critical to numerous DOE mission questions. Extreme events are by nature short time-scale events that are difficult to diagnose in available model data. Accurate modeling of extreme events necessarily requires high spatial resolution at the storm scale locally. However, the environment in which storms grow is dependent on global, remote, processes. These complex spatiotemporal relationships are impossible to diagnose at resolutions required to accurately model storms responsible for extreme precipitation. At exascale, climate simulations will produce results at fine enough resolution to investigate these relationships. However, the resulting data from these simulations will be far too large to save for post-simulation analysis. We advocate for fitting statistical models inside the simulations as they run, a context known as in situ, which will facilitate scientific investigations using the full fine-scale data stream. Figure 1 shows an example of the type of model we could consider, a Bayesian hierarchical spatial regression model. Precipitation extremes at each grid cell are modeled using extreme value distributions. Since extremes are rare, fitting models to individual grid cells can result in high variance and poor estimates. Instead, the model can be made more robust by smoothing the parameters of the extreme value model across space. Additionally, the parameters themselves can be functionally linked to other variables elsewhere in the simulation. Thus, we can use the fine-scale data to build more robust models for extremes that link extreme behavior to other climate patterns.

54 ENVIRONMENTAL SCIENCES↗