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All sources NASA NTRS DOE OSTI

DOE OSTI2022

On the Rapid Calculation of Binding Affinities for Antigen and Antibody Design and Affinity Maturation Simulations

The accurate and efficient calculation of protein-protein binding affinities is an essential component in antibody and antigen design and optimization, and in computer modeling of antibody affinity maturation. Such calculations remain challenging despite advances in computer hardware and algorithms, primarily because proteins are flexible molecules, and thus, require explicit or implicit incorporation of multiple conformational states into the computational procedure. The astronomical size of the amino acid sequence space further compounds the challenge by requiring predictions to be computed within a short time so that many sequence variants can be tested. In this study, we compare three classes of methods for antibody/antigen (Ab/Ag) binding affinity calculations: (i) a method that relies on the physical separation of the Ab/Ag complex in equilibrium molecular dynamics (MD) simulations, (ii) a collection of 18 scoring functions that act on an ensemble of structures created using homology modeling software, and (iii) methods based on the molecular mechanics-generalized Born surface area (MM-GBSA) energy decomposition, in which the individual contributions of the energy terms are scaled to optimize agreement with the experiment. When applied to a set of 49 antibody mutations in two Ab/HIV gp120 complexes, all of the methods are found to have modest accuracy, with the highest Pearson correlations reaching about 0.6. In particular, the most computationally intensive method, i.e., MD simulation, did not outperform several scoring functions. The optimized energy decomposition methods provided marginally higher accuracy, but at the expense of requiring experimental data for parametrization. Within each method class, we examined the effect of the number of independent computational replicates, i.e., modeled structures or reinitialized MD simulations, on the prediction accuracy. We suggest using about ten modeled structures for scoring methods, and about five simulation replicates for MD simulations as a rule of thumb for obtaining reasonable convergence. We anticipate that our study will be a useful resource for practitioners working to incorporate binding affinity calculations within their protein design and optimization process.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS1990

A decentralized linear quadratic control design method for flexible structures

A decentralized suboptimal linear quadratic control design procedure which combines substructural synthesis, model reduction, decentralized control design, subcontroller synthesis, and controller reduction is proposed for the design of reduced-order controllers for flexible structures. The procedure starts with a definition of the continuum structure to be controlled. An evaluation model of finite dimension is obtained by the finite element method. Then, the finite element model is decomposed into several substructures by using a natural decomposition called substructuring decomposition. Each substructure, at this point, still has too large a dimension and must be reduced to a size that is Riccati-solvable. Model reduction of each substructure can be performed by using any existing model reduction method, e.g., modal truncation, balanced reduction, Krylov model reduction, or mixed-mode method. Then, based on the reduced substructure model, a subcontroller is designed by an LQ optimal control method for each substructure independently. After all subcontrollers are designed, a controller synthesis method called substructural controller synthesis is employed to synthesize all subcontrollers into a global controller. The assembling scheme used is the same as that employed for the structure matrices. Finally, a controller reduction scheme, called the equivalent impulse response energy controller (EIREC) reduction algorithm, is used to reduce the global controller to a reasonable size for implementation. The EIREC reduced controller preserves the impulse response energy of the full-order controller and has the property of matching low-frequency moments and low-frequency power moments. An advantage of the substructural controller synthesis method is that it relieves the computational burden associated with dimensionality. Besides that, the SCS design scheme is also a highly adaptable controller synthesis method for structures with varying configuration, or varying mass and stiffness properties.

Su, Tzu-Jeng↗

NASA NTRS2005

Gesture Based Control and EMG Decomposition

This paper presents two probabilistic developments for use with Electromyograms (EMG). First described is a new-electric interface for virtual device control based on gesture recognition. The second development is a Bayesian method for decomposing EMG into individual motor unit action potentials. This more complex technique will then allow for higher resolution in separating muscle groups for gesture recognition. All examples presented rely upon sampling EMG data from a subject's forearm. The gesture based recognition uses pattern recognition software that has been trained to identify gestures from among a given set of gestures. The pattern recognition software consists of hidden Markov models which are used to recognize the gestures as they are being performed in real-time from moving averages of EMG. Two experiments were conducted to examine the feasibility of this interface technology. The first replicated a virtual joystick interface, and the second replicated a keyboard. Moving averages of EMG do not provide easy distinction between fine muscle groups. To better distinguish between different fine motor skill muscle groups we present a Bayesian algorithm to separate surface EMG into representative motor unit action potentials. The algorithm is based upon differential Variable Component Analysis (dVCA) [l], [2] which was originally developed for Electroencephalograms. The algorithm uses a simple forward model representing a mixture of motor unit action potentials as seen across multiple channels. The parameters of this model are iteratively optimized for each component. Results are presented on both synthetic and experimental EMG data. The synthetic case has additive white noise and is compared with known components. The experimental EMG data was obtained using a custom linear electrode array designed for this study.

Wheeler, Kevin R.↗

DOE OSTI2022

Pele: An Exascale-Ready Suite of Combustion Codes

High fidelity simulations of realistic combustion devices are extremely demanding computationally because of the requirements to capture complex fuel chemical decomposition, its intricate interactions with turbulent, often multiphase, flows, and the wide separation of space and time scales between the thin flame and the device boundaries. Software required to carry out such computations tends to be extremely complex, particularly when designed to exploit hardware accelerators, and can be difficult to port and maintain. We present Pele, a performance portable suite of tools for the simulation of combustion systems, including codes to evolve reactive multiphase configurations in the low Mach number and compressible flow regimes, along with a set of inter-compatible post processing and in situ analysis tools. The Pele suite of tools is built on top of the AMReX framework for block-structured adaptive mesh refinement, which provides efficient data structures and algorithms that enable the development of a wide variety of efficient mesh and particle based PDE integration schemes. A hierarchical MPI+X parallelism scheme supports CPU-only and accelerated architectures, where X can be OpenMP, CUDA, and HIP based approaches for intra-node computational work distribution. The algorithms and data structures underlying the Pele simulation and analysis tools are highly scalable and performant across a wide variety of high-performance computing platforms, including DOEs newest exascale-class machines, Frontier and Aurora. The simulation and analysis tools are fully documented and freely distributed as open source via GitHub. We present key algorithmic and software challenges, solution strategies, performance and resulting set of capabilities.

AMReX↗

DOE OSTI2026

Machine learning-based bias-corrected future projections of ozone concentrations from a chemistry-climate model

Reliable projection of future near-surface ozone is crucial for air quality management and health risk assessment. However, potential biases in spatial distribution, magnitude and trends in ozone concentrations simulated by global chemistry-climate models limit their applicability in regional-scale evaluations. In this study, LightGBM, a machine learning (ML) algorithm is applied to correct biases in CESM2-simulated ozone concentrations over China, the United States and Europe and calibrate future ozone projections under two diverse Shared Socioeconomic Pathways (SSP1-2.6 and SSP5-8.5) scenarios from 2020 to 2060. The ML-based correction significantly improves the spatial distribution and reduces the model bias by 40%–60%. It also reverses the potentially incorrect trend of ozone change under SSP1-2.6 in eastern China. When applying ML-based bias correction to CESM2 future projections, warm season mean ozone concentrations decrease across China, the United States, and Europe by –13.5, –17.9, and –13.7 µg/m³, respectively, between 2020 and 2060 in SSP1-2.6, while they increase by 9.4, 2.0, and 5.2 µg/m³ in SSP5-8.5. Decomposition analysis show that changes in anthropogenic emissions dominate future ozone changes in both scenarios, while strong climate penalty from ozone changes occurs in polluted eastern China and climate benefit is found in western China, the United States and Europe under SSP5-8.5. These findings demonstrate the value of combining ML with chemistry-climate models to produce more accurate air quality projections, thereby informing more effective and region-specific environmental protection strategies.

Chemistry Model↗

DOE OSTI2018

Deploy threading in Nalu solver stack

The goal of the ExaWind project is to enable predictive simulations of wind farms composed of many MW-scale turbines situated in complex terrain. Predictive simulations will require computational fluid dynamics (CFD) simulations for which the mesh resolves the geometry of the turbines, and captures the rotation and large deflections of blades. Whereas such simulations for a single turbine are arguably petascale class, multi-turbine wind farm simulations will require exascale-class resources. The primary code in the ExaWind project is Nalu, which is an unstructured-grid solver for the acousticallyincompressible Navier-Stokes equations, and mass continuity is maintained through pressure projection. The model consists of the mass-continuity Poisson-type equation for pressure and a momentum equation for the velocity. For such modeling approaches, simulation times are dominated by linear-system setup and solution for the continuity and momentum systems. For the ExaWind challenge problem, the moving meshes greatly affect overall solver costs as re-initialization of matrices and re-computation of preconditioners is required at every time step In this Milestone, we examine the effect of threading on the solver stack performance against flat-MPI results obtained from previous milestones using Haswell performance data full-turbine simulations. Whereas the momentum equations are solved only with the Trilinos solvers, we investigate two algebraic-multigrid preconditioners for the continuity equations: Trilinos/Muelu and HYPRE/BoomerAMG. These two packages embody smoothed-aggregation and classical Ruge-Stiiben AMG methods, respectively. In our FY18 Q2 report, we described our efforts to improve setup and solve of the continuity equations under flat-MPI parallelism. While significant improvement was demonstrated in the solve phase, setup times remained larger than expected. Starting with the optimized settings described in the Q2 report, we explore here simulation performance where OpenMP threading is employed in the solver stack. For Trilinos, threading is acheived through the Kokkos abstraction where, whereas HYPRE/BoomerAMG employs straight OpenMP. We examined results for our mid-resolution baseline turbine simulation configuration (229M DOF). Simulations on 2048 Haswell cores explored the effect of decreasing the number of MPI ranks while increasing the number of threads. Both HYPRE and Trilinos exhibited similar overal solution times, and both showed dramatic increases in simulation time in the shift from MPI ranks to OpenMP threads. This increase is attributed to the large amount of work per MPI rank starting at the single-thread configuration. Decreasing MPI ranks, while increasing threads, may be increasing simulation time due to thread synchronization and start-up overhead contributing to the latency and serial time in the model. These result showed that an MPI+OpenMP parallel decomposition will be more effective as the amount per MPI rank computation per MPI rank decreases and the communication latency increases. This idea was demonstrated in a strong scaling study of our low-resolution baseline model (29M DOF) with the Trilinos-HYPRE configuration. While MPI-only results showed scaling improvement out to about 1536 cores, engaging threading carried scaling improvements out to 4128 cores — roughly 7000 DOF per core. This is an important result as improved strong scaling is needed for simulations to be executed over sufficiently long simulated durations (i.e., for many timesteps). In addition to threading work described above, the team examined solver-performance improvements by exploring communication-overhead in the HYPRE-GMRES implementation through a communicationoptimal- GMRE algorithm (CO-GMRES), and offloading compute-intensive solver actions to GPUs. To those ends, a HYPRE mini-app was allow us to easily test different solver approaches and HYPRE parameter settings without running the entire Nalu code. With GPU acceleration on the Summitdev supercomputer, a 20x speedup was achieved for the overall preconditioner and solver execution time for the mini-app. A study on Haswell processors showed that CO-GMRES provides benefits as one increases MPI ranks.

17 WIND ENERGY↗

DOE OSTI2025

Spinor representations for fields with any spin: Lorentz tensor basis for operators and covariant multipole decomposition

This paper discusses a framework to parametrize and decompose operator matrix elements for particles with higher spin (j > 1/2) using chiral representations of the Lorentz group, i.e. the (j, 0) and (0, j) representations and their parity-invariant direct sum. Unlike traditional approaches that require imposing constraints to eliminate spurious degrees of freedom, these chiral representations contain exactly the 2j + 1 components needed to describe a spin-j particle. The central objects in the construction are the t-tensors, which are generalizations of the Pauli four-vector σ μ for higher spin. For the generalized spinors of these representations, we demonstrate how the algebra of the t-tensors allows to formulate a generalization of the Dirac matrix basis for any spin. For on-shell bilinears, we show that a set consisting exclusively of covariant multipoles of order 0 ≤ m ≤ 2j forms a complete basis. We provide explicit expressions for all bilinears of the generalized Dirac matrix basis, which are valid for any spin value. As a byproduct of our derivations we present an efficient algorithm to compute the t-tensor matrix elements. The formalism presented here paves the way to use a more unified approach to analyze the non-perturbative QCD structure of hadrons and nuclei across different spin values, with clear physical interpretation of the resulting distributions as covariant multipoles.

Angular momentum of light↗

DOE OSTI2022

GenMod: A generative modeling approach for spectral representation of PDEs with random inputs

Here, we propose a method for quantifying uncertainty in high-dimensional PDE systems with random parameters, where the number of solution evaluations is small. Parametric PDE solutions are often approximated using a spectral decomposition based on polynomial chaos expansions. For the class of systems we consider (i.e., high dimensional with limited solution evaluations) the coefficients are given by an underdetermined linear system in a regression formulation. This implies additional assumptions, such as sparsity of the coefficient vector, are needed to approximate the solution. Here, we present an approach where we assume the coefficients are close to the range of a generative model that maps from a low to a high dimensional space of coefficients. Our approach is inspired be recent work examining how generative models can be used for compressed sensing in systems with random Gaussian measurement matrices. Using results from PDE theory on coefficient decay rates, we construct an explicit generative model that predicts the polynomial chaos coefficient magnitudes. The algorithm we developed to find the coefficients, which we call GenMod, is composed of two main steps. First, we predict the coefficient signs using Orthogonal Matching Pursuit. Then, we assume the coefficients are within a sparse deviation from the range of a sign-adjusted generative model. This allows us to find the coefficients by solving a nonconvex optimization problem, over the input space of the generative model and the space of sparse vectors. We obtain theoretical recovery results for a Lipschitz continuous generative model and for a more specific generative model, based on coefficient decay rate bounds. We examine three high-dimensional problems and show that, for all three examples, the generative model approach outperforms sparsity promoting methods at small sample sizes.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2014

Diverse Power Iteration Embeddings and Its Applications

Abstract—Spectral Embedding is one of the most effective dimension reduction algorithms in data mining. However, its computation complexity has to be mitigated in order to apply it for real-world large scale data analysis. Many researches have been focusing on developing approximate spectral embeddings which are more efficient, but meanwhile far less effective. This paper proposes Diverse Power Iteration Embeddings (DPIE), which not only retains the similar efficiency of power iteration methods but also produces a series of diverse and more effective embedding vectors. We test this novel method by applying it to various data mining applications (e.g. clustering, anomaly detection and feature selection) and evaluating their performance improvements. The experimental results show our proposed DPIE is more effective than popular spectral approximation methods, and obtains the similar quality of classic spectral embedding derived from eigen-decompositions. Moreover it is extremely fast on big data applications. For example in terms of clustering result, DPIE achieves as good as 95% of classic spectral clustering on the complex datasets but 4000+ times faster in limited memory environment.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2018

A comparative study of shear band tracking strategies in three-dimensional finite elements with embedded weak discontinuities

We present a computational framework for the treatment of shear localization in metallic materials under dynamic loading, based on the integration of a shear band tracking strategy into an explicit 3D finite element formulation with embedded weak discontinuities. Within this computational framework, an embedded shear band’s mid-surface is represented by an iso-surface of a level set function, which is obtained by solving a heatconduction type boundary value problem (BVP). The solution of this BVP is carried out either globally over the entire problem domain, or locally at the level of individual elements in the mesh. In this paper, we present a detailed comparison of these global and local algorithmic implementations of the shear band tracking strategy. Numerical results obtained using these two implementations, and using a simplified formulation without shear band tracking, are presented and compared. Moreover, we compare the computational efficiency and parallel scaling performance of the local and global implementations. This comparative study shows that both implementations can simulate the initiation of two independent shear bands and their propagation past each other without merging, whereas only the global implementation can successfully simulate the merging of two branches of a single shear band. This study also confirms that the global implementation is more computationally intensive, since it requires a global system of linear equations associated with the level set BVP to be solved at each time step. Both implementations exhibit very good scalability in domain decomposition-based parallel simulations.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Correlated Synthetic Time Series Generation using Fourier and ARMA

As the contribution of renewable energy grows in electricity markets, the complexity nuclear’s place within the energy mix increases, and likewise the need for robust simulation techniques. While decades of wind, solar, and demand pro- files can sometimes be obtained, this is too few samples to provide a statistically meaningful analysis of a system with baseload, peaker, and renewable generation. Synthetic time series generation presents itself as a suitable methodology to meet this need. One approach for synthetic series generation is training a model using Fourier series decomposition for seasonal patterns and Auto-Regressive Moving Average models (ARMA) to describe time-correlated statistical noise about the seasonal patterns. When combined, the Fourier plus ARMA (FARMA) model has been shown to provide an infinite set of independent, identically-distributed sample time series with the same statistical properties as the original data [1]. When considering an energy mix with renewable electricity production, several time series of energy, grid, and weather measurements are needed for each synthetic year modeled to statistically comprehend the efficiency of any given energy mix. These cannot be considered independent series in a given synthetic year. To capture and reproduce the correlations that might exist in the measured histories, the ARMA can further be extended as a Vector ARMA (VARMA). In the VARMA algorithm, covariance in statistical noise is captured both within a history as part of the autoregressive moving average, and with respect to the other variables in the time series. In this work the implementation of the Fourier VARMA in the RAVEN uncertainty quantification and risk analysis software framework [2] is presented, along with examples of correlated synthetic history generation.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Computational Framework for Machine-Learning-Enabled 13 C Fluxomics

13 C metabolic flux analysis (MFA) has emerged as a powerful tool for synthetic biology. This optimization-based approach suffers long computation time and unstable solutions depending on the initial guess. Here, we develop a machine-learning-based framework for 13 C fluxomics. Specifically, training and test data sets are generated by metabolic network decomposition and flux sampling, in which flux ratios at metabolic nodes and simulated labeling patterns of metabolites are used as training targets and features, respectively. To improve prediction accuracy and simplify the model, automated processes are developed for flux ratio selection based on solvability and feature screening based on importance. We found that predictive performance can be significantly improved using both amino acids and central carbon metabolites in comparison with amino acids alone. Together with measured external fluxes, the predicted flux ratios determine the mass balance system, yielding global flux distributions. This approach is validated by flux estimation using both simulated and experimental data in comparison with canonical 13 C MFA. The approach represents a reliable fluxomics method readily applicable to high-throughput metabolic phenotyping, which highlights the advances of intelligent learning algorithms in synthetic biology, specifically in the Test and Learn stage of the Design-Build-Test-Learn cycle.

13C metabolic flux analysis↗

DOE OSTI2021

Flow and heat transfer in the wake of a triangular arrangement of spheres

This research work seeks to investigate the influence of spacing and heat transfer on the wake behavior of a triangular arrangement of spheres. Four experimental configurations have been investigated at three Reynolds numbers, Re 1 = 350, Re 2 = 700, and Re 3 = 1050. Two isothermal cases were investigated with spacing between the spheres of zero and one sphere diameter, and two cases were investigated with an applied heat flux at the same spacing conditions. The time resolved particle image velocimetry results revealed various flow phenomena including flow separations, von Karman vortex shedding, and Kelvin–Helmholtz instabilities. The turbulent statistics reveal the effect of proximity and heat transfer on the time averaged values of the wake size, turbulent strengths, and Reynolds shear stress in the wake of each sphere, namely, the laminarization effects from the addition of heat and the suppression of the lead sphere wake from the proximity of the trailing spheres. These results are complemented by the application of proper orthogonal decomposition (POD) to the flow fields, which extracts the coherent structures from the flow. Here the modes that describe the coherent structures are extracted and described in detail, which provide further insight into effects of the experimental conditions on the temporal behavior of the flow. Many of the low order modes are found to be associated in pairs, corresponding to asymmetric structures or advection of a given structure downstream. The capability of POD to produce reduced order models of the flow is then utilized to facilitate vortex identification analysis. A turbulent kinetic energy based mode truncation criteria, which has been found to enhance vortex identification capability, is applied to select the POD modes and temporal coefficients to be used in the reduced order modeling. The reconstructed velocity fields are then analyzed with vortex identification algorithms to extract the vortex cores and boundaries. The combination of these approaches allows the study of the effect of proximity and heat transfer on the vortex characteristics, such as size, strength, and distribution.

42 ENGINEERING↗

DOE OSTI2018

Layered nested Markov chain Monte Carlo

A configurational sampling algorithm based on nested layerings of Markov chains (Layered Nested Markov Chain Monte Carlo or L-NMCMC) is presented for simulations of systems characterized by rugged free energy landscapes. The layerings are generated using a set of auxiliary potential energy surfaces. The implementation of the method is demonstrated in the context of a rugged, two-dimensional potential energy surface. The versatility of the algorithm is next demonstrated on a simple, many body system, namely, a canonical Lennard-Jones fluid in the liquid state. In that example, different layering schemes and auxiliary potentials are used, including variable cutoff distances and excluded volume tempering. In addition to calculating a variety of properties of the system, it is also shown that L-NMCMC, when combined with a free-energy perturbation formalism, provides a straightforward means to construct approximate free-energy surfaces at no additional computational cost using the sampling distributions of each auxiliary Markov chain. In conclusion, the proposed L-NMCMC scheme is general in that it could be complementary to any number of methods that rely on sampling from a target distribution or methods that exploit a hierarchy of time scales and/or length scales through decomposition of the potential energy.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2013

A parameterization method and application in breast tomosynthesis dosimetry

Purpose: To present a parameterization method based on singular value decomposition (SVD), and to provide analytical parameterization of the mean glandular dose (MGD) conversion factors from eight references for evaluating breast tomosynthesis dose in the Mammography Quality Standards Act (MQSA) protocol and in the UK, European, and IAEA dosimetry protocols.Methods: MGD conversion factor is usually listed in lookup tables for the factors such as beam quality, breast thickness, breast glandularity, and projection angle. The authors analyzed multiple sets of MGD conversion factors from the Hologic Selenia Dimensions quality control manual and seven previous papers. Each data set was parameterized using a one- to three-dimensional polynomial function of 2–16 terms. Variable substitution was used to improve accuracy. A least-squares fit was conducted using the SVD.Results: The differences between the originally tabulated MGD conversion factors and the results computed using the parameterization algorithms were (a) 0.08%–0.18% on average and 1.31% maximum for the Selenia Dimensions quality control manual, (b) 0.09%–0.66% on average and 2.97% maximum for the published data by Dance et al. [Phys. Med. Biol. 35, 1211–1219 (1990); ibid. 45, 3225–3240 (2000); ibid. 54, 4361–4372 (2009); ibid. 56, 453–471 (2011)], (c) 0.74%–0.99% on average and 3.94% maximum for the published data by Sechopoulos et al. [Med. Phys. 34, 221–232 (2007); J. Appl. Clin. Med. Phys. 9, 161–171 (2008)], and (d) 0.66%–1.33% on average and 2.72% maximum for the published data by Feng and Sechopoulos [Radiology 263, 35–42 (2012)], excluding one sample in (d) that does not follow the trends in the published data table.Conclusions: A flexible parameterization method is presented in this paper, and was applied to breast tomosynthesis dosimetry. The resultant data offer easy and accurate computations of MGD conversion factors for evaluating mean glandular breast dose in the MQSA protocol and in the UK, European, and IAEA dosimetry protocols. Microsoft Excel™ spreadsheets are provided for the convenience of readers.

61 RADIATION PROTECTION AND DOSIMETRY↗

DOE OSTI2019

International Collaboration Framework for the Calculation of Performance Loss Rates: Data Quality, Benchmarks, and Trends

Within the IEA PVPS Task 13, a group of experts representing several leading R&D centres, universities and industry companies, is developing a framework for the calculation of Performance Loss Rates (PLR) on a large number of commercial and research PV power plants and related weather data coming from various climatic zones. Various methodologies are applied for the calculation of PLR which are benchmarked in terms of uncertainties and 'true' values. The aim of the international collaboration is to show how to calculate the PLR on high quality (high time resolution, reliable data, irradiance, yield, etc.) and on low quality data (low time resolution, only energy data available). Various algorithms and models, along with different time averaging and filtering criteria, can be applied for the calculation of PLR each of which can have an impact on the results. The approach considers three pathways to ensure broad collaboration and increase the statistical relevance of the study: i) use of shared methodologies on shared time series, ii) use of confidential methodologies on shared time series, iii) use of shared methodologies on confidential time series. The data is used for benchmarking activities and to define which methodologies clusters around a 'true value' of PLR. The combination of metrics (PR or power based) and methodologies are benchmarked in terms of deviation from the average value and in terms of standard deviation. The combination of temperature corrected PR with the use of Year on Year (YOY) or Seasonal Trend decomposition using Loess (STL) performs well for all systems; other methodologies seems to be more depending on the filtering applied. Another set of data is represented by the IEA PVPS Task 13 'PV performance database' which includes more than 120 PV plants from different climates. The applied methodologies were STL and the YoY approach. STL results in an averaged PLR over all systems of -0.78%/a while YoY yields -0.63%/a. STL is better suited if the time series data are of higher resolution and high-quality weather data are available. One important outcome of this study is the setting of a framework for the contribution to a clear and structured quality classification for PV time series data and a guideline for PLR calculations in dependency of the data categorization.

14 SOLAR ENERGY↗

DOE OSTI2019

Synchronous and asynchronous optimized Schwarz methods for one-way subdivision of bounded domains

Convergence of both synchronous and asynchronous optimized Schwarz algorithms for the shifted Laplacian operator on a bounded rectangular domain, in a one-way subdivision of the computational domain, with overlap, is shown. Convergence results are obtained under very mild conditions on the size of the subdomains and on the amount of overlap. A couple of results are also given, relating the convergence rate of the asynchronous method to changes in the size of the domain. Numerical experiments illustrate the theoretical results.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1987

A three-dimensional dual potential procedure with applications to wind tunnel inlets and interacting boundary layers

A dual potential decomposition of the velocity field into a scalar and a vector potential function is extended to three dimensions and used in the finite-difference simulation of steady three-dimensional inviscid rotational flows and viscous flow. The finite-difference procedure was used to simulate the flow through the 80 by 120 ft wind tunnel at NASA Ames Research Center. Rotational flow produced by the stagnation pressure drop across vanes and screens which are located at the entrance of the inlet is modeled using actuator disk theory. Results are presented for two different inlet vane and screen configurations. The numerical predictions are in good agreement with experimental data. The dual potential procedure was also applied to calculate the viscous flow along two and three dimensional troughs. Viscous effects are simulated by injecting vorticity which is computed from a boundary layer algorithm. For attached flow over a three dimensional trough, the present calculations are in good agreement with other numerical predictions. For separated flow, it is shown from a two dimensional analysis that the boundary layer approximation provides an accurate measure of the vorticity in regions close to the wall; whereas further away from the wall, caution has to be exercised in using the boundary-layer equations to supply vorticity to the dual potential formulation.

Rao, K. V.↗