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At least 1,297 records · Page 72

Surrogate Models for TREAT Transient Calculations

The Transient Reactor Test Facility (TREAT) at Idaho National Laboratory (INL) is currently preparing for resumption of operation after more than 20 years in a long-term standby state. In parallel with preparation for operations and a new transient testing program, the DOENE Advanced Modeling and Simulation program (NEAMS) has been supporting the development of three-dimensional transient multi-physics modeling capabilities within the reactor physics application MAMMOTH. Recently, the MAMMOTH reactor physics team has begun development of uncertainty and sensitivity analysis for the TREAT core. This research will be used to support the analysis of reactor operation and experiment planning. Traditional approaches, i.e., Monte Carlo simulations, for such tasks require a large number of model evaluations under both steady state and transient conditions. However, exhaustive sets of sampling runs are simply not practical for TREAT since evaluations of each model can take a substantial amount of time. A solution to this problem is to build a surrogate model employing a smaller number of model evaluations. The surrogate model is designed to provide an accurate and fast approximation to the detailed TREAT model. In this manner, the surrogate model can be used in place of the TREAT transient model for uncertainty and sensitivity analysis at a fraction of the computational cost. The high dimensional model representation (HDMR) method is employed here for approximating the responses of interest in terms of functions of lower dimensions. This method has been implemented in RAVEN and all TREAT transient calculations are performed using the multiphysics code MAMMOTH. In addition, a code interface has also been developed in order to couple RAVEN with MAMMOTH. The surrogate model is then tested and compared for TREAT startup testing program Transient Test no. 15 core, and its accuracy is measured by its ability to estimate the mean, coefficient of variance, skewness, excess kurtosis and probability density function of the outputs of Transient Test no. 15 model, as well as root mean square error metric.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Quantitative analysis of desorption and decomposition kinetics of formic acid on Cu(111): The importance of hydrogen bonding between adsorbed species

Quantitative analysis of desorption and decomposition kinetics of formic acid (HCOOH) on Cu(111) was performed by temperature programmed desorption (TPD), X-ray photoelectron spectroscopy, and time-resolved infrared reflection absorption spectroscopy. The activation energy for desorption is estimated to be 53–75 kJ/mol by the threshold TPD method as a function of coverage. Vibrational spectra of the first layer HCOOH at 155.3 K show that adsorbed molecules form a polymeric structure via the hydrogen bonding network. Adsorbed HCOOH molecules are dissociated gradually into monodentate formate species. The activation energy for the dissociation into monodentate formate species is estimated to be 65.0 kJ/mol at a submonolayer coverage (0.26 molecules/surface Cu atom). The hydrogen bonding between adsorbed HCOOH species plays an important role in the stabilization of HCOOH on Cu(111). The monodentate formate species are stabilized at higher coverages, because of the lack of vacant sites for the bidentate formation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Soft pions and transport near the chiral critical point

During the expansion of a heavy ion collision, the system passes close to the $\textit{O}$(4) critical point of QCD, and thus the fluctuations of the order parameter $(σ, \overrightarrow{π}$) are expected to be enhanced. In this work, our goal is to compute how these enhanced fluctuations modify the transport coefficients of QCD near the pseudocritical point. We also make a phenomenological estimate for how chiral fluctuations could effect the momentum spectrum of soft pions. We first formulate the appropriate stochastic hydrodynamic equations close to the $\textit{O}$(4) critical point. Then, working in mean field, we determine the correlation functions of the stress tensor and the currents which result from this stochastic real-time theory, and use these correlation functions to determine the scaling behavior of the transport coefficients. The hydrodynamic theory also describes the propagation of pion waves, fixing the scaling behavior of the dispersion curve of soft pions. We present scaling functions for the shear viscosity and the charge conductivities near the pseudocritical point and estimate the absolute magnitude of the critical fluctuations to these parameters and the bulk viscosity. Using the calculated pion dispersion curve, we estimate the expected critical enhancement of soft pion yields, and this estimate provides a plausible explanation for the excess seen in experiment relative to ordinary hydrodynamic computations. Our results motivate further phenomenological and numerical work on the implications of chiral symmetry on real-time properties of thermal QCD near the pseudocritical point.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Spectral probabilities of top-down tandem mass spectra

In mass spectrometry (MS)-based proteomics, accurate estimation of statistical signicance of peptide and protein identications is desired for determining whether they are actually correct. Probabilistic models, such as the generating function method, have been successfully applied to compute statistical signicance of peptide-spectrum matches (PSMs) in bottom-up MS, but it is limited to PSMs of short peptides without post-translational modications (PTMs). Recently, top-down MS has be- come available in many laboratories, which often identies intact proteins with PTMs. In this paper, we propose an extended generating function (EGF) method for accurately computing statistical signicance of protein- spectrum matches (PrSMs) with PTMs.

59 BASIC BIOLOGICAL SCIENCES↗

Nonparametric, data-based kernel interpolation for particle-tracking simulations and kernel density estimation

Traditional interpolation techniques for particle tracking include binning and convolutional formulas that use pre-determined (i.e., closed-form, parameteric) kernels. In many instances, the particles are introduced as point sources in time and space, so the cloud of particles (either in space or time) is a discrete representation of the Green’s function of an underlying PDE. As such, each particle is a sample from the Green’s function; therefore, each particle should be distributed according to the Green’s function. In short, the kernel of a convolutional interpolation of the particle sample “cloud” should be a replica of the cloud itself. This idea gives rise to an iterative method by which the form of the kernel may be discerned in the process of interpolating the Green’s function. When the Green’s function is a density, this method is broadly applicable to interpolating a kernel density estimate based on random data drawn from a single distribution. We formulate and construct the algorithm and demonstrate its ability to perform kernel density estimation of skewed and/or heavy-tailed data including breakthrough curves.

42 ENGINEERING↗

Future climate emulations using quantile regressions on large ensembles

The study of climate change and its impacts depends on generating projections of future temperature and other climate variables. For detailed studies, these projections usually require some combination of numerical simulation and observations, given that simulations of even the current climate do not perfectly reproduce local conditions. We present a methodology for generating future climate projections that takes advantage of the emergence of climate model ensembles, whose large amounts of data allow for detailed modeling of the probability distribution of temperature or other climate variables. The procedure gives us estimated changes in model distributions that are then applied to observations to yield projections that preserve the spatiotemporal dependence in the observations. We use quantile regression to estimate a discrete set of quantiles of daily temperature as a function of seasonality and long-term change, with smooth spline functions of season, long-term trends, and their interactions used as basis functions for the quantile regression. A particular innovation is that more extreme quantiles are modeled as exceedances above less extreme quantiles in a nested fashion, so that the complexity of the model for exceedances decreases the further out into the tail of the distribution one goes. We apply this method to two large ensembles of model runs using the same forcing scenario, both based on versions of the Community Earth System Model (CESM), run at different resolutions. The approach generates observation-based future simulations with no processing or modeling of the observed climate needed other than a simple linear rescaling. The resulting quantile maps illuminate substantial differences between the climate model ensembles, including differences in warming in the Pacific Northwest that are particularly large in the lower quantiles during winter. We show how the availability of two ensembles allows the efficacy of the method to be tested with a “perfect model” approach, in which we estimate transformations using the lower-resolution ensemble and then apply the estimated transformations to single runs from the high-resolution ensemble. Finally, we describe and implement a simple method for adjusting a transformation estimated from a large ensemble of one climate model using only a single run of a second, but hopefully more realistic, climate model.

54 ENVIRONMENTAL SCIENCES↗

Sci-Fri AM: MRI and Diagnostic Imaging - 01: Estimating the Transverse Relaxation Time of Taurine Protons in Rat Brain at 9.4 T with Optimized PRESS Sequence Timings

Purpose: To investigate the response of taurine (Tau) protons as a function of PRESS echo times, TE{sub 1} and TE{sub 2}, to determine two TE combinations that can be employed to estimate the T{sub 2} (transverse relaxation) value of Tau at 9.4 T. The Tau protons are involved in J-coupling interactions; therefore, the two timing combinations should result in similar signal losses due to J-coupling. Methods: Experiments were performed with a 9.4 T animal MRI scanner. Numerical calculations of the response of Tau as a function of PRESS TE{sub 1} and TE{sub 2} were calculated and two TE combinations that yield a similar area for the 3.42 ppm Tau resonance were selected as optimal. The timings were verified on a 50 mM Tau/10 mM Cr (creatine) phantom. In-vivo experiments were performed on four rats. Spectra were acquired with the timings from a voxel placed in the rat brain and Tau peak areas were fit to monoexponentially decaying functions to obtain T{sub 2} values. Results: The PRESS TE combinations selected for Tau T{sub 2} determination are (TE{sub 1}, TE{sub 2}) = (17 ms, 10 ms) and (80 ms, 70 ms); the signal yield for the two timings differs by 5 % theoretically. The average Tau T{sub 2} for the four rats was found to be 106 ms with a standard deviation of 12 ms. Conclusions: We have demonstrated that acquiring PRESS spectra with (TE{sub 1}, TE{sub 2}) = (17 ms, 10 ms) and (TE{sub 1}, TE{sub 2}) = (80 ms, 70 ms) enables T{sub 2} corrected measures of Tau to be obtained at 9.4 T.

60 APPLIED LIFE SCIENCES↗

State Preparation in Quantum Algorithms for Fragment-Based Quantum Chemistry

State preparation for quantum algorithms is crucial for achieving high accuracy in quantum chemistry and competing with classical algorithms. The localized active space–unitary coupled cluster (LAS–UCC) algorithm iteratively loads a fragment-based multireference wave function onto a quantum computer. Here, in this study, we compare two state preparation methods, quantum phase estimation (QPE) and direct initialization (DI), for each fragment. We test the two state preparation methods on three systems, ranging from a model system, a set of interacting hydrogen molecules, to more realistic chemical problems, like the C–C double bond breaking in transbutadiene and the spin ladder in a bimetallic system. We analyze the impact of QPE parameters, such as the number of ancilla qubits and Trotter steps, on the prepared state. We find a trade-off between the methods, where DI requires fewer resources for smaller fragments, while QPE is more efficient for larger fragments. Our resource estimates highlight the benefits of system fragmentation in state preparation for subsequent quantum chemical calculations. These findings have broad applications for preparing multireference quantum chemical wave functions on quantum circuits that can be used for realistic chemical applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Surrogate Models for TREAT Transient Calculations

The Transient Reactor Test Facility (TREAT) at Idaho National Laboratory (INL) is currently preparing for resumption of operation after more than 20 years in a long-term standby state. In parallel with preparation for operations and a new transient testing program, the DOE-NE Advanced Modeling and Simulation program (NEAMS) has been supporting the development of three-dimensional transient multi-physics modeling capabilities within the reactor physics application MAMMOTH [1]. Recently, the MAMMOTH reactor physics team has begun development of uncertainty and sensitivity analysis for the TREAT core. This research will be used to support the analysis of reactor operation and experiment planning. Traditional approaches, i.e., Monte Carlo simulations, for such tasks require a large number of model evaluations under both steady state and transient conditions. However, exhaustive sets of sampling runs are simply not practical here since evaluations of each model can take a substantial amount of time. A solution to this problem is to build a surrogate model employing a smaller number of model evaluations. The surrogate model is designed to provide an accurate and fast approximation to the detailed TREAT model. In this manner, the surrogate model can be used in place of the TREAT transient model for uncertainty and sensitivity analysis at a fraction of the computational cost. The high dimensional model representation (HDMR) [2] method is employed here for approximating the responses of interest in terms of functions of lower dimensions. This method has been implemented in RAVEN [3] and all TREAT transient calculations are performed using the multiphysics code MAMMOTH. In addition, a code interface has also been developed in order to couple RAVEN with MAMMOTH. The surrogate model is then tested and compared for the MAMMOTH model of the TREAT startup testing program Transient Test #15 core [4], and its accuracy is measured by its ability to estimate the mean, coefficient of variance, skewness, excess kurtosis and probability density function of the outputs of Transient Test #15 model, as well as root mean square error metric.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Simple Models of Lateral Heterostructures

General analytical expressions for densities of states of a lateral heterostructure, formed by the contact of two square semi-infinite lattices with single-band and two-band spectra, were obtained in the tight-binding approximation by the Green’s function method. The semi-elliptical density of states was used for numerical estimates, and the model of two interacting dimers was proposed to estimate the charge transfer. Application of this approach to description of lateral epitaxial and graphene-like heterostructures is discussed.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

CAMERA: A method for cost-aware, adaptive, multifidelity, efficient reliability analysis

Estimating probability of failure in aerospace systems is a critical requirement for flight certification and qualification. Failure probability estimation involves resolving tails of probability distributions, and Monte Carlo sampling methods are intractable when expensive high-fidelity simulations have to be queried. Here, we propose a method to use models of multiple fidelities that trade accuracy for computational efficiency. Specifically, we propose the use of multifidelity Gaussian process models to efficiently fuse models at multiple fidelity, thereby offering a cheap surrogate model that emulates the original model at all fidelities. Furthermore, we propose a novel sequential acquisition function based experiment design framework that can automatically select samples from appropriate fidelity models to make predictions about quantities of interest at the highest fidelity. We use our proposed approach in an importance sampling setting and demonstrate our method on the failure level set and probability estimation on synthetic test functions and two real-world applications, namely, the reliability analysis of a gas turbine engine blade using a finite element method and a transonic aerodynamic wing test case using Reynolds-averaged Navier-Stokes equations. We show that our method predicts the failure boundary and probability more accurately and at a fraction of the computational cost compared with using just a single expensive high-fidelity model. Finally, we show that our sequential approach is guaranteed to asymptotically converge to the true failure boundary with high probability.

97 MATHEMATICS AND COMPUTING↗

Correlation function of the luminosity distances

We present the correlation function of the luminosity distances in a flat ΛCDM universe. Decomposing the luminosity distance fluctuation into the velocity, the gravitational potential, and the lensing contributions in linear perturbation theory, we study their individual contributions to the correlation function. The lensing contribution is important at large redshift ( z ∼> 0.5) but only for small angular separation (θ ∼< 3°), while the velocity contribution dominates over the other contributions at low redshift or at larger separation. However, the gravitational potential contribution is always subdominant at all scale, if the correct gauge-invariant expression is used. The correlation function of the luminosity distances depends significantly on the matter content, especially for the lensing contribution, thus providing a novel tool of estimating cosmological parameters.

79 ASTRONOMY AND ASTROPHYSICS↗

An Evaluation of Bang-Time Measurements from a Multichannel, Triaxial, nTOF Diagnostic for MagLIF Experiments at the Z facility

Neutron bang times for a series of MagLIF (Magnetic Liner Inertial Fusion) experiments with D 2 -filled targets have been measured at the Z facility. The emitted neutrons were detected as current-mode pulses in a multichannel, neutron time-of-flight (nTOF) diagnostic with conventional, scintillator-photomultiplier-tube (PMT) detectors. In these experiments, the detectors were fielded at known, fixed distances L (690-2510 cm) from the target, and on three, non-coplanar (but convergent) lines-of-sight (LOS). The primary goal of this diagnostic was to estimate a fiducial time (bang time) relative to an externally generated time-base for synchronizing all the diagnostics in an experiment. Recorded arrival times (A7) of the pulses were characterized experimentally by three numerical methods: a first-moment estimate (centroid) and two nodal measures — Savitzky-Golay (SG) smoothing and a single point peak estimate of the raw data. These times were corrected for internal detector time delays (transit and impulse-response function) — an adjustment that linked the recorded ATs to the corresponding arrival of uncollided neutrons at each detector. The bang time was then estimated by linearly regressing the arrival times against the associated distances to the source; t bang (on the system timescale) was taken as the temporal intercept of the regression equation at distance L = 0. This article reports the analysis for a representative shot #2584 for which (a) the recorded ATs — even without detector corrections — agreed by method in each channel to within 1-2 ns; (b) internal corrections were each ~3 — 5 ns; and (c) a 95% uncertainty (confidence) interval for t bang in this shot was estimated at ±3 ns with 4 degrees of freedom. A secondary goal for this diagnostic was to check that the bang time measurements corresponded to neutrons emitted by the D(d,n) 3 He reaction in a thermalized DD plasma. According to the theoretical studies by Brysk, such neutrons should be emitted with an isotropic Gaussian distribution of mean kinetic energy $ \overline{E}$ of 2.449 MeV; this energy translates to a mean neutron speed $ \overline{u}$ of 2.160 cm/ns [D. H. Munro, Nuclear Fusion, 56(3) 036001 (2016)]. In the MagLIF series of shots there was no evidence of spatial asymmetry in the time-distance regressions, and it was possible to extract the mean neutron speed from the slope of these fits. In shot 2584 $ \overline{u}$ was estimated at 2.152 cm/ns ± 0.010 cm/ns [95 % confidence, 4 dof] and the mean kinetic energy $ \overline{E}$ (with relativistic corrections) was 2.431 MeV ± 0.022 MeV [95 % confidence, 4 dof] — results supporting the assumption that D-D neutrons were, in fact, measured.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Stochastic Framework for Optimal Control of Planetary Reentry Trajectories Under Multilevel Uncertainties

We present a novel stochastic optimal control framework that accounts for various types of uncertainties, with application to reentry trajectory planning. The formulation of the optimal trajectory control problem is presented in the context of an indirect method where a functional objective associated with the terminal vehicle speed is to be minimized. Uncertain input parameters in the optimal trajectory control model, including aerodynamic parameters and initial and terminal conditions, are modeled as aleatory random variables, while the statistical parameters of these aleatory distributions are themselves random variables. The parametric and model uncertainties are simultaneously propagated through an extended polynomial chaos expansion (EPCE) formalism. Several metrics are described to evaluate response statistics and presented as insightful tools for robust decision making. Specifically, the response probability density function (PDF) reflecting influence of both epistemic and aleatory uncertainties is obtained. By sampling over the random variables representing model error, an ensemble of response PDFs is generated and the associated failure probability is estimated as a random variable with its own polynomial chaos expansion. Besides, the sensitivity index functions of response PDF with respect to the statistical parameters are evaluated. Coupling parametric and model uncertainties within the EPCE framework leads to a robust and efficient paradigm for multilevel uncertainty propagation and PDF characterization in general optimal control problems.

Engineering↗

PROBABILISTIC MODEL OF BEAM–PLASMA INTERACTION IN RANDOMLY INHOMOGENEOUS PLASMA

We propose a new model that describes beam–plasma interaction in the presence of random density fluctuations with a known probability distribution. We use the property that, for the given frequency, the probability distribution of the density fluctuations uniquely determines the probability distribution of the phase velocity of waves. We present the system as discrete and consisting of small, equal spatial intervals with a linear density profile. This approach allows one to estimate variations in wave energy density and particle velocity, depending on the density gradient on any small spatial interval. Because the characteristic time for the evolution of the electron distribution function and the wave energy is much longer than the time required for a single wave–particle resonant interaction over a small interval, we determine the description for the relaxation process in terms of averaged quantities. We derive a system of equations, similar to the quasi-linear approximation, with the conventional velocity diffusion coefficient D and the wave growth rate γ replaced by the average in phase space, by making use of the probability distribution for phase velocities and by assuming that the interaction in each interval is independent of previous interactions. Functions D and γ are completely determined by the distribution function for the amplitudes of the fluctuations. For the Gaussian distribution of the density fluctuations, we show that the relaxation process is determined by the ratio of beam velocity to plasma thermal velocity, the dispersion of the fluctuations, and the width of the beam in the velocity space.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Adaptive mesh refinement for steady flows in Nek5000

Adaptive mesh refinement is performed in the framework of the spectral element method augmented by approaches to error estimation and control. The h-refinement technique is used for adapting the mesh, where selected grid elements are split by a quadtree (2D) or octree (3D) structure. Continuity between parent-child elements is enforced by high-order interpolation of the solution across the common faces. Parallel mesh partitioning and grid management respectively, are taken care of by the external libraries ParMETIS and p4est. Two methods are considered for estimating and controlling the error of the solution. The first error estimate is local and based on the spectral properties of the solution on each element. This method gives a local measure of the L-2-norm of the solution over the entire computational domain. The second error estimate uses the dual-weighted residuals method - it is based on and takes into account both the local properties of the solution and the global dependence of the error in the solution via an adjoint problem. The objective of this second approach is to optimize the computation of a given functional of physical interest. The simulations are performed by using the code Nek5000 and three steady-state test cases are studied: a two-dimensional lid-driven cavity at Re = 7, 500, a two-dimensional flow past a cylinder at Re = 40, and a three-dimensional lid-driven cavity at Re = 2,000 with a moving lid tilted by an angle of 30 degrees. Finally, the efficiency of both error estimators is compared in terms of refinement patterns and accuracy on the functional of interest. In the case of the adjoint error estimators, the trend on the error of the functional is shown to be correctly represented up to a multiplicative constant.

42 ENGINEERING↗

Particle image velocimetry (PIV) uncertainty quantification using moment of correlation (MC) plane

Here, we present a new uncertainty estimation method for particle image velocimetry (PIV), that uses the correlation plane as a model for the probability density function (PDF) of displacements and calculates the second order moment of the correlation (MC). The cross-correlation between particle image patterns is the summation of all particle matches convolved with the apparent particle image diameter. MC uses this property to estimate the PIV uncertainty from the shape of the cross-correlation plane. In this new approach, the generalized cross-correlation (GCC) plane corresponding to a PIV measurement is obtained by removing the particle image diameter contribution. The GCC primary peak represents a discretization of the displacement PDF, from which the standard uncertainty is obtained by convolving the GCC plane with a Gaussian function. Then a Gaussian least-squares-fit is applied to the peak region, accounting for the stretching and rotation of the peak, due to the local velocity gradients and the effect of the convolved Gaussian. The MC method was tested with simulated image sets and the predicted uncertainties show good sensitivity to the error sources and agreement with the expected RMS error. Subsequently, the method was demonstrated in three PIV challenge cases and two experimental datasets and was compared with the published image matching (IM) and correlation statistics (CS) techniques. Results show that the MC method has a better response to spatial variation in RMS error and the predicted uncertainty is in good agreement with the expected standard uncertainty. The uncertainty prediction was also explored as a function of PIV interrogation window size. Overall, the MC method performance establishes itself as a valid uncertainty estimation tool for planar PIV.

47 OTHER INSTRUMENTATION↗

A web-based tool for the prediction of rice transcription factor function

Transcription factors (TFs) are an important class of regulatory molecules. Despite their importance, only a small number of genes encoding TFs have been characterized in Oryza sativa (rice), often because gene duplication and functional redundancy complicate their analysis. To address this challenge, we developed a web-based tool called the Rice Transcription Factor Phylogenomics Database (RTFDB) and demonstrate its application for predicting TF function. The RTFDB hosts transcriptome and co-expression analyses. Sources include high-throughput data from oligonucleotide microarray (Affymetrix and Agilent) as well as RNA-Seq-based expression profiles. We used the RTFDB to identify tissue-specific and stress-related gene expression. Subsequently, 273 genes preferentially expressed in specific tissues or organs, 455 genes showing a differential expression pattern in response to 4 abiotic stresses, 179 genes responsive to infection of various pathogens and 512 genes showing differential accumulation in response to various hormone treatments were identified through the meta-expression analysis. Pairwise Pearson correlation coefficient analysis between paralogous genes in a phylogenetic tree was used to assess their expression collinearity and thereby provides a hint on their genetic redundancy. Integrating transcriptome with the gene evolutionary information reveals the possible functional redundancy or dominance played by paralog genes in a highly duplicated genome such as rice. With this method, we estimated a predominant role for 83.3% (65/78) of the TF or transcriptional regulator genes that had been characterized via loss-of-function studies. In this regard, the proposed method is applicable for functional studies of other plant species with annotated genome.

59 BASIC BIOLOGICAL SCIENCES↗