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DOE OSTI2020

Modeling regional precipitation over the Indus River basin of Pakistan using statistical downscaling

Complex processes govern spatiotemporal distribution of precipitation within the high-mountainous headwater regions (commonly known as the upper Indus basin (UIB)), of the Indus River basin of Pakistan. Reliable precipitation simulations particularly over the UIB present a major scientific challenge due to regional complexity and inadequate observational coverage. Here, we present a statistical downscaling approach to model observed precipitation of the entire Indus basin, with a focus on UIB within available data constraints. Taking advantage of recent high altitude (HA) observatories, we perform precipitation regionalization using K-means cluster analysis to demonstrate effectiveness of low-altitude stations to provide useful precipitation inferences over more uncertain and hydrologically important HA of the UIB. We further employ generalized linear models (GLM) with gamma and Tweedie distributions to identify major dynamic and thermodynamic drivers from a reanalysis dataset within a robust cross-validation framework that explain observed spatiotemporal precipitation patterns across the Indus basin. Final statistical models demonstrate higher predictability to resolve precipitation variability over wetter southern Himalayans and different lower Indus regions, by mainly using different dynamic predictors. The modeling framework also shows an adequate performance over more complex and uncertain trans-Himalayans and the northwestern regions of the UIB, particularly during the seasons dominated by the westerly circulations. However, the cryosphere-dominated trans-Himalayan regions, which largely govern the basin hydrology, require relatively complex models that contain dynamic and thermodynamic circulations. Furthermore, we also analyzed relevant atmospheric circulations during precipitation anomalies over the UIB, to evaluate physical consistency of the statistical models, as an additional measure of reliability. Overall, our results suggest that such circulation-based statistical downscaling has the potential to improve our understanding towards distinct features of the regional-scale precipitation across the upper and lower Indus basin. Additionally, such understanding should help to assess the response of this complex, data-scarce, and climate-sensitive river basin amid future climatic changes, to serve communal and scientific interests.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

How to calculate the rate constants for nonradiative transitions between the M S components of spin multiplets?

Predicting the rates of spin-dependent processes characterized by nonradiative transitions between electronic states with different spin multiplicities is important for understanding the mechanisms of many photochemical and catalytic reactions. To calculate these rates, it is necessary to define the spin state representation and the couplings between these states that drives the interstate transitions. In this work, we describe three different approaches to calculating the spin-orbit coupling (SOC), transition probabilities, and rate constants between the MS components of the electronic states with different spin multiplicities. We implemented these approaches in our nonadiabatic statistical theory (NAST) software package, which predicts the transition probabilities and rate constants of spin-dependent processes using information obtained from electronic structure calculations. Here, we discuss the advantage and drawbacks of each approach and, as an example, calculate the rate constants for transitions between the spin states in the active site model of the protein rubredoxin.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2006

Statistical Analyses of Satellite Cloud Object Data From CERES: Boundary-layer Cloud Objects During 1998 El Nino - Part 4

Three boundary-layer cloud object types, stratus, stratocumulus and cumulus, that occurred over the Pacific Ocean during January-August 1998, are identified from the CERES (Clouds and the Earth s Radiant Energy System) single scanner footprint (SSF) data from the TRMM (Tropical Rainfall Measuring Mission) satellite. This study emphasizes the differences and similarities in the characteristics of each cloud-object type between the tropical and subtropical regions and among different size categories and among small geographic areas. Both the frequencies of occurrence and statistical distributions of cloud physical properties are analyzed. In terms of frequencies of occurrence, stratocumulus clouds dominate the entire boundary layer cloud population in all regions and among all size categories. Stratus clouds are more prevalent in the subtropics and near the coastal regions, while cumulus clouds are relatively prevalent over open ocean and the equatorial regions, particularly, within the small size categories. The largest size category of stratus cloud objects occurs more frequently in the subtropics than in the tropics and has much larger average size than its cumulus and stratocumulus counterparts. Each of the three cloud object types exhibits small differences in statistical distributions of cloud optical depth, liquid water path, TOA albedo and perhaps cloud-top height, but large differences in those of cloud-top temperature and OLR between the tropics and subtropics. Differences in the sea surface temperature (SST) distributions between the tropics and subtropics influence some of the cloud macrophysical properties, but cloud microphysical properties and albedo for each cloud object type are likely determined by (local) boundary-layer dynamics and structures. Systematic variations of cloud optical depth, TOA albedo, cloud-top height, OLR and SST with cloud object sizes are pronounced for the stratocumulus and stratus types, which are related to systematic variations of the strength of inversion with cloud object sizes, produced by large-scale subsidence. The differences in cloud macrophysical properties over small regions are significantly larger than those of cloud microphysical properties and TOA albedo, suggesting a greater control of (local) large-scale dynamics and other factors on cloud object properties. When the three cloud object types are combined, the relative population among the three types is the most important factor for determining the cloud object properties in a Pacific transect where the transition of boundary-layer cloud types takes place.

Xu, Kuan-Man↗

DOE OSTI2023

Glueballs at physical pion mass

Glueballs are investigated through gluonic operators on two $ N_f=2+1 $ RBC/UKQCD gauge ensembles at the physical pion mass. The statistical errors of glueball correlation functions are considerably reduced through the cluster decomposition error reduction (CDER) method. The Bethe-Salpeter wave functions are obtained for the scalar, tensor, and pseudoscalar glueballs by using spatially extended glueball operators defined through the gauge potential $ A_\mu(x) $ in the Coulomb gauge. These wave functions exhibit similar features of non-relativistic two-gluon systems and are used to optimize the signals of the related correlation functions at the early time regions, where the ground state masses are extracted. These masses are close to those from the quenched approximation and indicate the possible existence of glueballs at the physical point. The resonance feature of glueballs and the mixing with conventional mesons and multi-hadron systems should be considered in a more systematic lattice study.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2017

Refining the detection of the zero crossing for the three-gluon vertex in symmetric and asymmetric momentum subtraction schemes

This article reports on the detailed study of the three-gluon vertex in four-dimensional $SU(3)$ Yang-Mills theory employing lattice simulations with large physical volumes and high statistics. A meticulous scrutiny of the so-called symmetric and asymmetric kinematical configurations is performed and it is shown that the associated form-factor changes sign at a given range of momenta. Here, the lattice results are compared to the model independent predictions of Schwinger-Dyson equations and a very good agreement among the two is found.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2015

Application of High Performance Computing for Studying Cyclic Variability in Dilute Internal Combustion Engines

Combustion instabilities in dilute internal combustion engines are manifest in cyclic variability (CV) in engine performance measures such as integrated heat release or shaft work. Understanding the factors leading to CV is important in model-based control, especially with high dilution where experimental studies have demonstrated that deterministic effects can become more prominent. Observation of enough consecutive engine cycles for significant statistical analysis is standard in experimental studies but is largely wanting in numerical simulations because of the computational time required to compute hundreds or thousands of consecutive cycles. We have proposed and begun implementation of an alternative approach to allow rapid simulation of long series of engine dynamics based on a low-dimensional mapping of ensembles of single-cycle simulations which map input parameters to output engine performance. This paper details the use Titan at the Oak Ridge Leadership Computing Facility to investigate CV in a gasoline direct-injected spark-ignited engine with a moderately high rate of dilution achieved through external exhaust gas recirculation. The CONVERGE™ CFD software was used to perform single-cycle simulations with imposed variations of operating parameters and boundary conditions selected according to a sparse grid sampling of the parameter space. Using an uncertainty quantification technique, the sampling scheme is chosen similar to a design of experiments grid but uses algorithms designed to minimize the number of samples required to achieve a desired degree of accuracy. The simulations map input parameters to output metrics of engine performance for a single cycle, and by mapping over a large parameter space, results can be interpolated from within that space. This interpolation scheme forms the basis for a low-dimensional ‘metamodel’ (or model of a model) which can be used to mimic the dynamical behavior of corresponding high-dimensional simulations. Simulations of high-EGR spark-ignition combustion cycles within a parametric sampling grid were performed and analyzed statistically, and sensitivities of the physical factors leading to high CV are presented. With these results, the prospect of producing low-dimensional metamodels to describe engine dynamics at any point in the parameter space will be discussed. Additionally, modifications to the methodology to account for nondeterministic effects in the numerical solution environment are proposed.

Finney, Charles E. A.↗

DOE OSTI2018

Extracting Knowledge from Data through Catalysis Informatics

Catalysis informatics is a distinct sub-field that lies at the intersection of cheminformatics and materials informatics, but with unique challenges arising from the dynamic, surface-sensitive, multi-scale nature of heterogeneous catalysis. The ideas behind catalysis informatics can be traced back decades, but the field is only recently emerging due to advances in data infrastructure, statistics, machine learning, and computational methods. In this work we review the field from early works on expert systems and knowledge engines to more recent approaches utilizing machine-learning and uncertainty quantification. The data-information-knowledge hierarchy is introduced and used to classify various developments. The chemical master equation and micro-kinetic models are proposed as a quantitative representation of catalysis knowledge, which can be used to generate explanative and predictive hypotheses for the understanding and discovery of catalytic materials. We discuss future prospects for the field, including improved quantitative coupling of experiment/theory, advanced micro-kinetic models, and the development of open-source software tools. As a result, integration of existing chemical and physical models with emerging statistical and computational tools presents a promising route toward the automated design, discovery, and optimization of heterogeneous catalytic processes.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1982

Tropical cyclone track and genesis forecasting using satellite microwave sounder data

Although many dynamical and statistical prediction schemes are available to forecasters, tropical cyclone track errors are still large. One primary difficulty is that tropical cyclones exist over the data-sparse tropical oceans. Satellite sounders, however, routinely provide numerous data over these areas. Mean layer temperatures from the Scanning Microwave Spectrometer on board the Nimbus 6 satellite are decomposed using empirical orthogonal functions, and the expansion coefficients are related to deviations from the persistence forecast location, to speed change, to direction change and to intensity change. The significance of the regression equations is tested by a null hypothesis of zero correlation coefficient. It appears that significant information about tropical cyclone motion exists in the satellite-estimated mean layer temperatures, especially at upper levels. A physical interpretation of the statistical results is offered, and a one-storm-out independent test is used to test the stability of the equations. Finally, some further work is suggested.

Kidder, S. Q.↗

DOE OSTI2012

Simulation of the output power of copper bromide lasers by the MARS method

The dependence of the output power of CuBr lasers (operating at wavelengths of 510.6 and 578.2 nm) on ten input physical parameters has been statistically analysed based on a large amount of experimental data accumulated for these lasers. Regression models have been built using the flexible nonparametric method of multivariate adaptive regression splines (MARS) to describe both linear and nonlinear local dependences. These models cover more than 97% initial data with an error comparable with the experimental error; they are applied to estimate and predict the output powers of both existing and future lasers. The advantage of the models constructed for estimating laser parameters over the standard parametric methods of multivariate factor and regression analysis is demonstrated.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2021

The case for digital twins in metal additive manufacturing

The digital twin (DT) is a relatively new concept that is finding increased acceptance in industry. A DT is generally considered as comprising a physical entity, its virtual replica, and two-way digital data communications in-between. Its primary purpose is to leverage the process intelligence captured within digital models—or usually their faster-solving surrogates—towards generating increased value from the physical entities. The surrogate models are created using machine learning based on data obtained from the field, experiments and digital models, which may be physics-based or statistics-based. Anomaly detection and correction, and diagnostic closed-loop process control are examples of how a process DT can be deployed. In the manufacturing industry, its use can achieve improvements in product quality and process productivity. Metal additive manufacturing (AM) stands to gain tremendously from the use of DTs. This is because the AM process is inherently chaotic, resulting in poor repeatability. However, a DT acting in a supervisory role can inject certainty into the process by actively keeping it within bounds through real-time control commands. Closed-loop feedforward control is achieved by observing the process through sensors that monitor critical parameters and, if there are any deviations from their respective optimal ranges, suitable corrective actions are triggered. The type of corrective action (e.g. a change in laser power or a modification to the scanning speed) and its magnitude are determined by interrogating the surrogate models. Because of their artificial intelligence (AI)-endowed predictive capabilities, which allow them to foresee a future state of the physical twin (e.g. the AM process), DTs proactively take context-sensitive preventative steps, whereas traditional closed-loop feedback control is usually reactive. Apart from assisting a build process in real-time, a DT can help with planning the build of a part by pinpointing the optimum processing window relevant to the desired outcome. Again, the surrogate models are consulted to obtain the required information. In this article, we explain how the application of DTs to the metal AM process can significantly widen its application space by making the process more repeatable (through quality assurance) and cheaper (by getting builds right the first time).

36 MATERIALS SCIENCE↗

NASA NTRS2008

Test Population Selection from Weibull-Based, Monte Carlo Simulations of Fatigue Life

Fatigue life is probabilistic and not deterministic. Experimentally establishing the fatigue life of materials, components, and systems is both time consuming and costly. As a result, conclusions regarding fatigue life are often inferred from a statistically insufficient number of physical tests. A proposed methodology for comparing life results as a function of variability due to Weibull parameters, variability between successive trials, and variability due to size of the experimental population is presented. Using Monte Carlo simulation of randomly selected lives from a large Weibull distribution, the variation in the L10 fatigue life of aluminum alloy AL6061 rotating rod fatigue tests was determined as a function of population size. These results were compared to the L10 fatigue lives of small (10 each) populations from AL2024, AL7075 and AL6061. For aluminum alloy AL6061, a simple algebraic relationship was established for the upper and lower L10 fatigue life limits as a function of the number of specimens failed. For most engineering applications where less than 30 percent variability can be tolerated in the maximum and minimum values, at least 30 to 35 test samples are necessary. The variability of test results based on small sample sizes can be greater than actual differences, if any, that exists between materials and can result in erroneous conclusions. The fatigue life of AL2024 is statistically longer than AL6061 and AL7075. However, there is no statistical difference between the fatigue lives of AL6061 and AL7075 even though AL7075 had a fatigue life 30 percent greater than AL6061.

Vlcek, Brian L.↗

NASA NTRS2012

Test Population Selection from Weibull-Based, Monte Carlo Simulations of Fatigue Life

Vlcek, Brian L.↗

DOE OSTI2022

Fluctuations of subsystem entropies at late times

We study the fluctuations of subsystem entropies in closed quantum many-body systems after thermalization. Using a combination of analytics and numerics for both random quantum circuits and Hamiltonian dynamics, we find that the statistics of such entropy fluctuations is drastically different than in the classical setting. For instance, shortly after a system thermalizes, the probability of entropy fluctuations for a subregion is suppressed in the dimension of the Hilbert space of the complementary subregion. This suppression becomes increasingly stringent as a function of time, ultimately depending on the exponential of the Hilbert space dimension, until extremely late times when the amount of suppression saturates. We also use our results to estimate the total number of rare fluctuations at large timescales. We find that the “Boltzmann brain” paradox is largely ameliorated in quantum many-body systems, in contrast with the classical setting.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2014

Spatially adaptive stochastic methods for fluid–structure interactions subject to thermal fluctuations in domains with complex geometries

We develop stochastic mixed finite element methods for spatially adaptive simulations of fluid–structure interactions when subject to thermal fluctuations. To account for thermal fluctuations, we introduce a discrete fluctuation–dissipation balance condition to develop compatible stochastic driving fields for our discretization. We perform analysis that shows our condition is sufficient to ensure results consistent with statistical mechanics. We show the Gibbs–Boltzmann distribution is invariant under the stochastic dynamics of the semi-discretization. To generate efficiently the required stochastic driving fields, we develop a Gibbs sampler based on iterative methods and multigrid to generate fields with O(N) computational complexity. Our stochastic methods provide an alternative to uniform discretizations on periodic domains that rely on Fast Fourier Transforms. To demonstrate in practice our stochastic computational methods, we investigate within channel geometries having internal obstacles and no-slip walls how the mobility/diffusivity of particles depends on location. Our methods extend the applicability of fluctuating hydrodynamic approaches by allowing for spatially adaptive resolution of the mechanics and for domains that have complex geometries relevant in many applications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2025

Anomaly Identification of Synchronized Voltage Waveform for Situational Awareness of Low Inertia Systems

Inverter-based resources (IBRs) such as photovoltaics (PVs), wind turbines, and battery energy storage systems (BESSs) are widely deployed in low-carbon power systems. However, these resources typically do not provide the inertia needed for grid stability, resulting in a low-inertia power system. IBRs and lack of inertia have been known to cause anomalies such as waveform distortions and wideband oscillations in power systems due to the limited inertia level, leading to increased generation trips and load shedding. Here, to achieve effective anomaly identification, this paper proposes a synchro-waveform-based algorithm utilizing real-time synchronized voltage waveform measurements from waveform measurement units (WMUs). In the proposed method, different physical characteristics, as well as statistical features, are extracted from synchronized voltage waveform measurements to filter anomalies. Then, the anomaly identification approach based on the random forest is developed and deployed into the FNET/GridEye system considering trade-offs among accuracy, computational burden, and deployment cost. Moreover, four WMUs are specially designed and deployed on Kauai Island to receive instantaneous synchronized voltage waveform measurements. To verify the performance of the proposed algorithm, different experiments are carried out with collected field test data. The result demonstrates that the performance of the proposed synchro-waveform-based anomaly categorization algorithm can accurately identify anomalies 95.35% of the time, which has comparable performance among benchmarking algorithms.

Situational awareness↗

DOE OSTI2020

Roadmap on quantum light spectroscopy

Conventional spectroscopy uses classical light to detect matter properties through the variation of its response with frequencies or time delays. Quantum light opens up new avenues for spectroscopy by utilizing parameters of the quantum state of light as novel control knobs and through the variation of photon statistics by coupling to matter. This Roadmap article focuses on using quantum light as a powerful sensing and spectroscopic tool to reveal novel information about complex molecules that is not accessible by classical light. It aims at bridging the quantum optics and spectroscopy communities which normally have opposite goals: manipulating complex light states with simple matter e.g. qubits versus studying complex molecules with simple classical light, respectively. Here, articles cover advances in the generation and manipulation of state-of-the-art quantum light sources along with applications to sensing, spectroscopy, imaging and interferometry.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2019

Solidarity of signal of measures for the liquid-gas phase transition in the statistical multifragmentation model

A systematic study of system size, N / Z asymmetry, and fragmenting volume effects as well as the Coulomb effect on experimental measures for the nuclear liquid-gas phase transition and the mechanism of phase transition are carried out in the framework of the statistical multifragmentation model (SMM). The measures examined here are the caloric curve, the specific heat capacity ( C v ), the multiplicity derivative (dM / dT), the moment parameters (M2 and γ2), the fluctuation of maximum fragment charge number (NVZ), the Fisher exponent (τ), and the Zipf's law parameter (ξ). A signal for the first-order phase transition for all the measures is observed. A stronger signal is observed in the system with smaller sizes or with more neutron rich or in smaller fragmenting volumes for the caloric curve, Cv, and dM/dT. The phase-transition temperatures are independent of the system size, N / Z asymmetry, fragmenting volume, and Coulomb force, which indicates these measures give a solid signal for the liquid-gas phase transition in SMM. On the other hand, the phase transition temperature and its behavior of the others slightly depend on the size, the N / Z asymmetry and the volume of the system. A negative heat capacity is observed for systems with A s ≥ 100 without the Coulomb force but disappears with the Coulomb. An instructive picture is given in the charge distributions for the observed first-order phase transition.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2018

Thermodynamics of Restricted Boltzmann Machines and Related Learning Dynamics

We investigate the thermodynamic properties of a restricted Boltzmann machine (RBM), a simple energy-based generative model used in the context of unsupervised learning. Assuming the information content of this model to be mainly reflected by the spectral properties of its weight matrix W, we try to make a realistic analysis by averaging over an appropriate statistical ensemble of RBMs. First, a phase diagram is derived. Otherwise similar to that of the Sherrington–Kirkpatrick (SK) model with ferromagnetic couplings, the RBM’s phase diagram presents a ferromagnetic phase which may or may not be of compositional type depending on the kurtosis of the distribution of the components of the singular vectors of W. Subsequently, the learning dynamics of the RBM is studied in the thermodynamic limit. A “typical” learning trajectory is shown to solve an effective dynamical equation, based on the aforementioned ensemble average and explicitly involving order parameters obtained from the thermodynamic analysis. In particular, this let us show how the evolution of the dominant singular values of W, and thus of the unstable modes, is driven by the input data. At the beginning of the training, in which the RBM is found to operate in the linear regime, the unstable modes reflect the dominant covariance modes of the data. In the non-linear regime, instead, the selected modes interact and eventually impose a matching of the order parameters to their empirical counterparts estimated from the data. Finally, we illustrate our considerations by performing experiments on both artificial and real data, showing in particular how the RBM operates in the ferromagnetic compositional phase.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗