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At least 1,531 records · Page 85

MCOR User Guide

User guide for the MCOR software package which is currently publicly hosted on Github (https://github.com/pnnl/MCOR). The Microgrid Component Optimization for Resilience (MCOR) tool simulates the operation of a renewable energy, battery, and back-up generator microgrid under a large range of outage conditions to understand how a potential system can meet the resilience goals of a particular site. It is an open-source, command line, Python-based tool that produces an output Excel spreadsheet as well as several types of plots to enable a user to compare different microgrid system sizes and costs. It is intended for high-level system planning and opportunity identification, and not for detailed electric system modeling and design. The tool includes a range of input parameters that can be adjusted or tuned to provide a more custom analysis as needed.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Effect of Dietary Countermeasures and Impact of Gravity on Renal Calculi Size Distributions Predicted by PBE-System and PBE-CFD Models

Renal stone disease is not only a concern on earth but can conceivably pose a serious risk to the astronauts health and safety in Space. In this work, two different deterministic models based on a Population Balance Equation (PBE) analysis of renal stone formation are developed to assess the risks of critical renal stone incidence for astronauts during space travel. In the first model, the nephron is treated as a continuous mixed suspension mixed product removal crystallizer and the PBE for the nucleating, growing and agglomerating renal calculi is coupled to speciation calculations performed by JESS. Predictions of stone size distributions in the kidney using this model indicate that the astronaut in microgravity is at noticeably greater but still subcritical risk and recommend administration of citrate and augmented hydration as effective means of minimizing and containing this risk. In the second model, the PBE analysis is coupled to a Computational Fluid Dynamics (CFD) model for flow of urine and transport of Calcium and Oxalate in the nephron to predict the impact of gravity on the stone size distributions. Results presented for realistic 3D tubule and collecting duct geometries, clearly indicate that agglomeration is the primary mode of size enhancement in both 1g and microgravity. 3D numerical simulations seem to further indicate that there will be an increased number of smaller stones developed in microgravity that will likely pass through the nephron in the absence of wall adhesion. However, upon reentry to a 1g (Earth) or 38g (Mars) partial gravitational fields, the renal calculi can lag behind the urinary flow in tubules that are adversely oriented with respect to the gravitational field and grow agglomerate to large sizes that are sedimented near the wall with increased propensity for wall adhesion, plaque formation, and risk to the astronauts.

Renal Stones↗

Equivalent equilibrium ion distributions in ion sources and beams

Ion sources and ion beams often contain ions of more than one charge-to-mass ratio, due to the presence of multiple ionization states and/or multiple atomic and molecular ion species in the source. We show that, under certain conditions, analysis of these systems can be simplified using the notion of “equivalent equilibrium ion distributions” (EEIDs). These distributions have identical ion trajectories, space-charge distributions, and electric-field distributions, but can be composed of ion species with arbitrary charge-to-mass ratios. We use this result to obtain multi-species generalizations for the perveance of an ion diode, which relates the diode voltage to the extracted beam current, and for the perveance of a drifting ion beam, which determines the axial length-scale for beam expansion due to the self-electric field. Applied to a quasi-neutral plasma ion source containing cold ions and hot electrons, we find that the location of the beam-plasma interface (meniscus), where ions are extracted from the plasma, depends on the electron density and ion energy per unit charge at the interface, independent of the ion composition. For certain types of numerical simulations, EEIDs allow one to calculate the beam optics of an intense multi-species ion source by doing a simulation for a single ion species with an artificial charge-to-mass ratio chosen to minimize computation time. We illustrate these results using the 3D particle-in-cell, finite-element code Aleph. The simulations show how ions in a plasma source self-consistently accelerate to the supersonic speed needed for steady, radially expanding flow. Multi-species equilibria are subject to streaming instabilities because, while the different species have the same kinetic energy per unit charge, their velocities scale with the square root of the charge-to-mass ratio. The simulations show that a strong ion streaming instability can occur in a multi-species plasma ion source.

74 ATOMIC AND MOLECULAR PHYSICS↗

Estimation and uncertainty quantification for the output from quantum simulators

The problem of estimating certain distributions over {0, 1} d is considered here. The distribution represents a quantum system of d qubits, where there are non-trivial dependencies between the qubits. A maximum entropy approach is adopted to reconstruct the distribution from exact moments or observed empirical moments. The Robbins Monro algorithm is used to solve the intractable maximum entropy problem, by constructing an unbiased estimator of the un-normalized target with a sequential Monte Carlo sampler at each iteration. In the case of empirical moments, this coincides with a maximum likelihood estimator. A Bayesian formulation is also considered in order to quantify uncertainty a posteriori. Several approaches are proposed in order to tackle this challenging problem, according to recently developed methodologies. In particular, unbiased estimators of the gradient of the log posterior are constructed and used within a provably convergent Langevin-based Markov chain Monte Carlo method. The methods are illustrated on classically simulated output from quantum simulators.

97 MATHEMATICS AND COMPUTING↗

Preliminary Thermal-hydraulics and Selected Safety Analysis for Holos-Quad Reactor Design

This report presents thermal hydraulics and safety analyses of the 10 MWe Holos-Quad micro-reactor design developed by HolosGen LLC. These analyses were executed under steady-state and station black-out (SBO) transient conditions using the System Analysis Module (SAM), with a focus on ensuring peak fuel temperatures do not exceed the safety thresholds of 1,250°C for steady state normal operating conditions and 1,600°C for transient conditions. For steady-state temperature predictions, a coupled 1D fluid-to-3D solid heat conduction methodology was used. The steady-state simulations included a model of the central core region where power peaking occurs to predict the maximum steady-state fuel temperature, and a coarse-mesh full-core model to provide the initial condition for the consequent transient SBO decay heat removal simulation. The maximum fuel temperature predicted from the central core region simulations under the normal operating condition was 1,222°C, which is below the design limit 1,250°C. To simulate a SBO transient, a full core model was necessary because of the non-axial symmetric core design and heat loss from the outer core structures to the environment. To reduce the required computational costs, a novel scaled subassembly approach was used to model the full core domain. With the full core steady-state temperature distribution provided as the initial condition, the passive decay heat removal of the core was simulated with the scaled subassembly full core model under SBO transient conditions. This analysis showed that the peak fuel temperatures of the Holos-Quad core remained below their steady-state values during the transient, therefore much lower than the safety limit 1,600°C. This is mainly due to the large thermal inertia of the graphite matrix, relatively low power density, and the large surface-to-volume-ratio of the core. The preliminary analyses presented in this report confirm the inherent safety of the Holos-Quad micro-reactor thermal-hydraulics design, as the peak fuel temperatures under both normal and off-normal operational conditions remain within design and safety limits.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Computational Models of the Cardiovascular System and Its Response to Microgravity

Computational models of the cardiovascular system are powerful adjuncts to ground-based and in-flight experiments. We will provide NSBRI with a model capable of simulating the short-term effects of gravity on cardiovascular function. The model from this project will: (1) provide a rational framework which quantitatively defines interactions among complex cardiovascular parameters and which supports the critical interpretation of experimental results and testing of hypotheses. (2) permit predictions of the impact of specific countermeasures in the context of various hypothetical cardiovascular abnormalities induced by microgravity. Major progress has been made during the first 18 months of the program: (1) We have developed an operational first-order computer model capable of simulating the cardiovascular response to orthostatic stress. The model consists of a lumped parameter hemodynamic model and a complete reflex control system. The latter includes cardiopulmonary and carotid sinus reflex limbs and interactions between the two. (2) We have modeled the physiologic stress of tilt table experiments and lower body negative pressure procedures (LBNP). We have verified our model's predictions by comparing them with experimental findings from the literature. (3) We have established collaborative efforts with leading investigators interested in experimental studies of orthostatic intolerance, cardiovascular control, and physiologic responses to space flight. (4) We have established a standardized method of transferring data to our laboratory from the ongoing NSBRI bedrest studies. We use this data to estimate input parameters to our model and compare our model predictions to actual data to further verify our model. (5) We are in the process of systematically simulating current hypotheses concerning the mechanism underlying orthostatic intolerance by matching our simulations to stand test data from astronauts pre- and post-flight. (6) We are in the process of developing a JAVA version of the simulator which will be distributed amongst the cardiovascular team members. Future work on this project involves modifications of the model to represent a rodent (rat) model, further evaluation of the bedrest astronaut and animal data, and systematic investigation of specific countermeasures.

Kamm, Roger D.↗

NASA Tech Briefs, August 2013

Topics covered include: Radial Internal Material Handling System (RIMS) for Circular Habitat Volumes; Conical Seat Shut-Off Valve; Impact-Actuated Digging Tool for Lunar Excavation; Flexible Mechanical Conveyors for Regolith Extraction and Transport; Remote Memory Access Protocol Target Node Intellectual Property; Soft Decision Analyzer; Distributed Prognostics and Health Management with a Wireless Network Architecture; Minimal Power Latch for Single-Slope ADCs; Bismuth Passivation Technique for High-Resolution X-Ray Detectors; High-Strength, Super-elastic Compounds; Cu-Cr-Nb-Zr Alloy for Rocket Engines and Other High-Heat- Flux Applications; Microgravity Storage Vessels and Conveying-Line Feeders for Cohesive Regolith; CRUQS: A Miniature Fine Sun Sensor for Nanosatellites; On-Chip Microfluidic Components for In Situ Analysis, Separation, and Detection of Amino Acids; Spectroscopic Determination of Trace Contaminants in High-Purity Oxygen; Method of Separating Oxygen From Spacecraft Cabin Air to Enable Extravehicular Activities; Atomic Force Microscope Mediated Chromatography; Sample Analysis at Mars Instrument Simulator; Access Control of Web- and Java-Based Applications; Tool for Automated Retrieval of Generic Event Tracks (TARGET); Bilayer Protograph Codes for Half-Duplex Relay Channels; Influence of Computational Drop Representation in LES of a Droplet-Laden Mixing Layer.

Source record↗

High-throughput spin-bath characterization of spin defects in semiconductors

Detailed knowledge of the local environments of spin defects in semiconductors, such as nitrogenvacancy (NV) centers in diamond or divacancies in silicon carbide, is crucial for optimizing control and entanglement protocols in quantum sensing and information applications. However, at present a direct experimental characterization of individual defect environments is not scalable, as conventional spin-bath measurements are time consuming and difficult to automate. Achieving high-throughput characterization requires short experiments to probe the spin bath. However, with fewer and noisier measurements, the inverse problem of recovering spin-bath properties from measured data becomes ill posed, with multiple spin baths having a high likelihood of yielding the same data. In this work, we present a set of computational tools to resolve the ill-posed inverse problem of recovering the atomic positions and hyperfine couplings of random nuclei surrounding spin defects from sparse, noisy experimental coherence data, which can be obtained in hours. Here, we use a trans-dimensional Bayesian approach that incorporates ab initio data to yield full posterior distributions over nuclear spin environments, enabling robust recovery from limited data. We also provide practical tools and guidelines to determine the limits of detectability for hyperfine couplings under specific dynamical decoupling sequences and sampling conditions. In addition, we demonstrate how the tools developed here, in combination with ab initio simulations of spin baths, can guide the design of efficient experimental protocols for application-specific high-throughput screening. To showcase the utility of our approach, we apply it to design fast dynamical decoupling experiments to characterize the spin baths often individual NV centers in diamond. While the primary focus is on accelerating spin-bath characterization of spin defects, this Bayesian approach also lays the foundation for digital-twin studies of spin defects, where a virtual model of the spin-defect system evolves in real time with ongoing experimental measurements. Together, the set of tools we designed and applied paves the way for scalable deployment of spin defects in semiconductors for quantum sensing and information applications.

Bayesian methods↗

Improvements of Nuclear Data Evaluations for Lead Isotopes in Support of Next Generation Lead-Cooled Fast Systems

The neutron evaluation of the isotopes that comprise natural lead were undertaken as a part of DOE-NEUP Project #19-16739. The goal of the project was to update the neutron cross sections to account for new differential measurements and incorporate the most up-to-date physics. Shortcomings in the lead cross sections was made known by several independent reports. The work performed here repeated the simulation of all the “benchmark” validation systems and concluded that the major issue is the scattering cross sections in the major lead isotopes above 100 keV. Re-evaluation of 206,207,208 Pb included both the resolved resonance region and fast region evaluations of the cross sections. Combined these regions cover energies from thermal to 20 MeV. The most drastic improvement is the resolved resonance region evaluation of 208 Pb which is now extended from 1.0 to 1.5 MeV. Parameterization of these resonances in the R-matrix provides a superior reconstruction of not only the experimental cross section but also the scattering distributions via the Blatt-Biedenharn formalism. Fast region evaluations of the three major isotopes were done to include new inelastic experimental data from the neutron Time-of-Flight facility at CERN. The culmination of all the changes to the cross section is a drastic improvement in the scattering kernel as shown in Rensselaer Polytechnic Institute (RPI) Quasi-Differential scattering measurements and improved prediction of keff for fast integral experiments. Alongside the new cross sections, new nuclear data covariance (uncertainties) have been computed and are included in the evaluation. Little is changed in the magnitude of the uncertainties but the correlations within the covariance display non-trivial changes. The new evaluations of 206,207,208 Pb have been submitted to the National Nuclear Data Center to be included in the ENDF/B-VIII.1 library. While the cross sections have been updated extensively, knowledge and modeling of the cross sections between 1.0 and 3.0 MeV for the isotopes remain a challenge. Most notably is the double differential elastic cross section for 208 Pb and 206 Pb. New quasi-differential measurements for pure samples of these two nuclei would go a long way in reducing compensating errors in the evaluations. Qualitatively, the project has produced a prosperous collaboration between the nuclear data group at RPI with staff scientists at Brookhaven National Laboratory, Naval Nuclear Laboratory, Oak Ridge National Laboratory, Los Alamos National Laboratory, Lawrence Livermore National Laboratory, and Sandia National Laboratories. Quantitatively this is reflected in seven conference presentations, at least one journal submission, and one doctoral thesis.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

One-Dimensional Spontaneous Raman Measurements of Temperature Made in a Gas Turbine Combustor

The NASA Glenn Research Center is working with the aeronautics industry to develop highly fuel-efficient and environmentally friendly gas turbine combustor technology. This effort includes testing new hardware designs at conditions that simulate the high-temperature, high-pressure environment expected in the next-generation of high-performance engines. Glenn has the only facilities in which such tests can be performed. One aspect of these tests is the use of nonintrusive optical and laser diagnostics to measure combustion species concentration, fuel/air ratio, fuel drop size, and velocity, and to visualize the fuel injector spray pattern and some combustion species distributions. These data not only help designers to determine the efficacy of specific designs, but provide a database for computer modelers and enhance our understanding of the many processes that take place within a combustor. Until recently, we lacked one critical capability, the ability to measure temperature. This article summarizes our latest developments in that area. Recently, we demonstrated the first-ever use of spontaneous Raman scattering to measure combustion temperatures within the Advanced Subsonics Combustion Rig (ASCR) sector rig. We also established the highest rig pressure ever achieved for a continuous-flow combustor facility, 54.4 bar. The ASCR facility can provide operating pressures from 1 to 60 bar (60 atm). This photograph shows the Raman system setup next to the ASCR rig. The test was performed using a NASA-concept fuel injector and Jet-A fuel over a range of air inlet temperatures, pressures, and fuel/air ratios.

Hicks, Yolanda R.↗

Enhanced dynamic equivalent identification method of large-scale power systems using multiple events

The increasing complexity of the interconnected power system makes high-fidelity dynamic simulation models computationally more intensive. To improve computation efficiency, model reduction techniques have been investigated to only preserve the dynamics in a limited area of interest (study area), while deriving equivalent representation for the external area. For this purpose, a measurement-based reduction approach using system identification techniques has been previously proposed. Accordingly, external areas are represented by dynamic equivalent loads using transfer function estimation. In this paper, in order to enhance the accuracy of the reduced model in preserving dynamics of the study area, multiple “grid” events of different types and at different locations are considered for identifying the parameters of the equivalent loads. Additionally, case studies are carried out in the NPCC 140-bus system. Comparisons are made between multiple events training and single event training, highlighting the advantages of the proposed method in providing a better representation of the grid dynamics under different operating conditions.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Optimal Transport Based Control of Granular Imaging System in Space

"Orbiting Rainbows” is a paradigm for creating a space-based observatory (telescope) from confined and aligned granular media. The overall objective is to construct a very large and lightweight aperture in space using a cloud of micron-sized particles held in position and aligned by the application of external electromagnetic fields, thus alleviating the extreme expense of deploying and stabilizing large monolithic telescopes by reducing the mass of the primary aperture. Adaptive optics techniques for wavefront stabilization and computational imaging techniques are then used to remove the optical noise from the scattering reflections of the granular medium, and finally producing clean images within the diffraction limit. In this paper, we address one of the key challenges of this new paradigm, namely controlling the position and orientation of the granules or particles so that the cloud of particles achieves the desired shape of an ultra-lightweight telescope and points into the right orientation. A further complication arises due to the fact that the particles do not have any onboard actuators. A number of external electric-field-based actuators are used to control all the particles simultaneously. Moreover, the number of actuators are orders-of-magnitude smaller than the number of particles, making this system largely under-actuated. Since the cloud of particles in any plausible configuration can be modeled as a probability distribution over the workspace, we formulate this control challenge as an optimal transport problem and then show that our optimal transport based control law drives the cloud of particles from any initial distribution to the desired position distribution (optical surface) and angular distribution (polarization state). Simulation results demonstrate the effectiveness of our approach.

Bandyopadhyay, Saptarshi↗

Probabilistic Modeling of a Three-Stage Human Landing System Architecture

Space Policy Directive-1 has led to NASA partnerships with commercial entities on procurement which includes the development of the Human Landing System (HLS) [1]. With the goal of delivering human crew to the lunar surface by 2024, system uncertainties become an important obstacle to the maturation of multiple new, driving technologies and mission concepts of the HLS program. As unmitigated uncertainties have previously led to failed development programs, these risks and their impacts must be understood and handled to ensure program success [2]. Sources of uncertainty include novel engine designs and configurations, increased reliance on cryogenic fluid management(CFM), and refueling technologies—which propagate as high-level performance metrics such as overall propellant mass and engine performance. Also, the occurrence of operational uncertainties—e.g. launch conditions or need to abort during the mission—can cause cascading effects on the rest of the mission that are difficult to definitively quantify, and are outside the scope of control. These concrete examples and other occurrences can be categorized as either epistemic or aleatory uncertainties.Epistemic uncertainty arises due to a lack of knowledge and can be alleviated with design and program maturation. Aleatory uncertainty is due to the inherent randomness of the system and cannot be directly reduced, unlike epistemic uncertainty. Robust design and probabilistic methods can compensate for aleatory effects. A taxonomy of uncertainty is referred to for this work [3]. In this paper, a probabilistic methodology to handle uncertainties has been demonstrated on a three-element HLS concept [1, 4], which allows tracking of current best estimates of the concept and assessment of concept design robustness against uncertainties. A sample case has been completed for this abstract, and an expansion on the methodology will be included in the final paper. This methodology has two key parts: first, the creation of a dynamic architecture model of a three-element HLS concept; and second, its use with surrogate modeling and range estimating techniques to capture and propagate uncertainties. This abstract will cover the basics of the approach used, and further details and justifications will be in the final paper.The mission profile associated with this three-element concept (Fig 1) was modeled as a set of mission events that facilitated mass changes, idles, or spacecraft maneuvers. The mission profile scope starts with each element’s NRHO orbit insertion and aggregation and ends at post-sortie rendezvous with Orion. More detail on the mission profile will be in the final paper. The DYnamic Rocket EQuation Tool (DYREQT), a space systems synthesis and sizing framework used by NASA, was used as the physics framework to model the HLS architecture for applying the probabilistic methodology [5, 6]. Specifically, a parametric representation of the lander, ascent, and transfer elements and the mission profile of each element was established, with vehicle and mission parameters available as inputs to allow for a dynamic model. Each vehicle stage was modeled with high-level performance metrics, using Isp and propellant mass fraction (PMF) to remain parametric. For the probabilistic analysis, uncertainties of interest within the HLS concept were enumerated and represented as parameters within the DYREQT model as inputs for vehicle stages or mission profile events. These parameters were frozen at their nominal values for the purposes of baselining architecture performance and sizing the vehicle appropriately based on reference documentation [1]. Range estimating—a probabilistic method that combines Monte Carlo sampling, focus on critical parameters, and heuristics to assess risk and opportunities—is traditionally used with Mass Equipment Lists (MELs), but has been adapted with operational parameters as well as vehicle parameters in theDYREQT model to capture mission uncertainty alongside vehicle uncertainty [7, 3]. This method was selected due to its application and insight on a system from a bottom-up perspective, independence from historical rules of thumb, and ability to generate sensitivities based on design decisions and uncertainties. As a sample case for the abstract, the boiloff rates of the vehicle elements and the loiter times during the mission (simulating launch time variations and changing window of opportunities) were used with range estimating to provide preliminary results. To perform the range estimation portion of this methodology (depicted in Fig. 3, further details in final paper), the DYREQT model was sampled using a Design of Experiments (DoE) to efficiently explore the architecture design space with respect to the sample set of uncertainty parameters; 5,000 cases via Latin Hypercube Sampling were computed on the DYREQT architecture model. Then, the results were used to create surrogate models, multivariate regressions that can visualize hypercube trends in the design space, of the architecture with respect to the uncertainty parameters. Range estimating was applied to the surrogates instead of the actual models, which saves computational expense due to the bulk of cases needed for the Monte Carlo simulation as part of range estimating. Uncertainty parameters were sampled independently from triangular distributions using the DoE ranges as ‘min’ and ‘max’, and the nominal value as ‘most likely’. Based engineering intuition, some uncertainty parameters are correlated—e.g. if the main propellant has a high boil-off rate, the oxidizer should follow suit as both are related to CFM technology.While a Monte Carlo simulation samples all inputs as independent, the results would show model correlations; thus, it is efficient to sample the inputs as correlated. Using a correlation matrix constructed for the uncertainty parameters, previously independent samples were transformed to perform a Correlated Monte Carlo. A table for the DoE ranges and probability distribution parameters is shown in Table 1, and more details on Correlated Monte Carlo Simulations will be discussed in the final paper. The model’s resulting DoE showed that multivariate polynomial equations fit via least squares method captured its behavior accurately for the sample case. For the Correlated Monte Carlo Simulation, a positive correlation between fuel and oxidizer boiloff rates was used as a demonstration. 10,000 cases were computed with the surrogates and the launched masses for each vehicle element was collated. The results can be displayed in a probability density function (PDF), showing the impact of the uncertainty parameters chosen. Integrating the PDFs will yield a cumulative distribution function (CDF) that shows the cumulative probability of a given value on the x-axis. For the sample case, the elements’ launch mass margin was calculated and represented in as CDFs, as a demonstrated representation of figures of merit for the HLS concept. For the lander and ascent elements, the NRHO mass insertion limit is 16t; the transfer element has a limit of 30t [1]. It can be seen with Figure 2 that this probabilistic methodology can provide insight into mass margin with respect to the uncertainties being modeled. Currently, the results show that the lander (descent) vehicle element has the most restrictive design space; it is the only element to show a 10% probability of negative margin. Further analysis on the Monte Carlo results will show sensitivities for driving constraints and parameters for architecture feasibility, which can lead to establishing potential mission rules.The combination of range estimating with a parametric architecture model for HLS demonstrated the capability of this probabilistic methodology in a sample case. As the HLS development progresses, this methodology has the potential for keeping current best estimates of architecture performance for awarded concepts due to the flexibility in DYREQT’s modeling framework and its parametric nature. Concept maturation and increased epistemic knowledge can be injected into the model probabilistic modeling, and thus continue to track probability of mission success.

Stephanie Y Zhu↗

A Multi-Function AAA Algorithm Applied to Frequency Dependent Line Modeling

Modeling of power distribution system components that are valid for a wide range of frequencies are crucial for highly accurate modeling of electromagnetic transient (EMT) events. This has recently become of interest due to the improvements needed for the resilient operation of distribution systems. Vector fitting (VF) is a very popular and commonly used algorithm for wide band representations of power system components in EMT simulations. In this research, we present a new multi-input rational approximation algorithm (MIAAA) and illustrate its advantages with respect to VF using examples of approximations of admittance matrices discussed in the literature. We show that MIAAA not only outperforms VF in terms of achieving better accuracy using lesser number of poles, but also has no numerical issues achieving convergence. In contrast to VF, MIAAA is not sensitive to the location of input sample points and it does not require good estimates for the location of the desired approximation poles. The novelty of this research work is the use of recent mathematical results to solve existing challenges in distribution system modeling and to develop rational approximations for power system models that intend to be optimal in terms of accuracy and performance.

41 EE - Solar Energy Technologies Office (EE-4S)↗

Grey-Box System Identification of Grid-Forming Inverters

This paper demonstrates the use of grey-box system identification methods for simplifying and understanding the nonlinear power dynamics of grid-forming inverters (GFMs). The power and frequency outputs of complex high-order GFM models are fed into system identification software in order to fit them to a predetermined LTI system and learn system parameters such as (synthetic) inertia and droop constants. The same process is then run for a high-order synchronous generator model, and the outputs are fit to the same set of LTI equations. Simulation of a network of GFM inverters with diverse control architecture is also performed for the same process. The intent is threefold: first, to demonstrate the appropriateness of unified LTI models for describing the power and frequency dynamics of individual resources and connected networks, in order to facilitate analysis of larger heterogeneous networked systems; second, to discover the relationship between internal control parameters of GFMs and their externally observed values; and third, to validate that grey-box data-driven system identification techniques can be a valuable tool to discover the values of important parameters in the absence of explicit vendor models.

analytical models↗

TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations

TURBOMOLE is a collaborative, multi-national software development project aiming to provide highly efficient and stable computational tools for quantum chemical simulations of molecules, clusters, periodic systems, and solutions. The TURBOMOLE software suite is optimized for widely available, inexpensive, and resource-efficient hardware such as multi-core workstations and small computer clusters. TURBOMOLE specializes in electronic structure methods with outstanding accuracy–cost ratio, such as density functional theory including local hybrids and the random phase approximation (RPA), GW-Bethe–Salpeter methods, second-order Møller–Plesset theory, and explicitly correlated coupled-cluster methods. TURBOMOLE is based on Gaussian basis sets and has been pivotal for the development of many fast and low-scaling algorithms in the past three decades, such as integral-direct methods, fast multipole methods, the resolution-of-the-identity approximation, imaginary frequency integration, Laplace transform, and pair natural orbital methods. This review focuses on recent additions to TURBOMOLE’s functionality, including excited-state methods, RPA and Green’s function methods, relativistic approaches, high-order molecular properties, solvation effects, and periodic systems. A variety of illustrative applications along with accuracy and timing data are discussed. Moreover, available interfaces to users as well as other software are summarized. TURBOMOLE’s current licensing, distribution, and support model are discussed, and an overview of TURBOMOLE’s development workflow is provided. Challenges such as communication and outreach, software infrastructure, and funding are highlighted.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A computational fluid dynamics simulation framework for ventricular catheter design optimization

OBJECTIVE Cerebrospinal fluid (CSF) shunts are the primary treatment for patients suffering from hydrocephalus. While proven effective in symptom relief, these shunt systems are plagued by high failure rates and often require repeated revision surgeries to replace malfunctioning components. One of the leading causes of CSF shunt failure is obstruction of the ventricular catheter by aggregations of cells, proteins, blood clots, or fronds of choroid plexus that occlude the catheter’s small inlet holes or even the full internal catheter lumen. Such obstructions can disrupt CSF diversion out of the ventricular system or impede it entirely. Previous studies have suggested that altering the catheter’s fluid dynamics may help to reduce the likelihood of complete ventricular catheter failure caused by obstruction. However, systematic correlation between a ventricular catheter’s design parameters and its performance, specifically its likelihood to become occluded, still remains unknown. Therefore, an automated, open-source computational fluid dynamics (CFD) simulation framework was developed for use in the medical community to determine optimized ventricular catheter designs and to rapidly explore parameter influence for a given flow objective. METHODS The computational framework was developed by coupling a 3D CFD solver and an iterative optimization algorithm and was implemented in a high-performance computing environment. The capabilities of the framework were demonstrated by computing an optimized ventricular catheter design that provides uniform flow rates through the catheter’s inlet holes, a common design objective in the literature. The baseline computational model was validated using 3D nuclear imaging to provide flow velocities at the inlet holes and through the catheter. RESULTS The optimized catheter design achieved through use of the automated simulation framework improved significantly on previous attempts to reach a uniform inlet flow rate distribution using the standard catheter hole configuration as a baseline. While the standard ventricular catheter design featuring uniform inlet hole diameters and hole spacing has a standard deviation of 14.27% for the inlet flow rates, the optimized design has a standard deviation of 0.30%. CONCLUSIONS This customizable framework, paired with high-performance computing, provides a rapid method of design testing to solve complex flow problems. While a relatively simplified ventricular catheter model was used to demonstrate the framework, the computational approach is applicable to any baseline catheter model, and it is easily adapted to optimize catheters for the unique needs of different patients as well as for other fluid-based medical devices.

Neurosciences & Neurology↗

Simulating a Direction-Finder Search for an ELT

A computer program simulates the operation of direction-finding equipment engaged in a search for an emergency locator transmitter (ELT) aboard an aircraft that has crashed. The simulated equipment is patterned after the equipment used by the Civil Air Patrol to search for missing aircraft. The program is designed to be used for training in radio direction-finding and/or searching for missing aircraft without incurring the expense and risk of using real aircraft and ground search resources. The program places a hidden ELT on a map and enables the user to search for the location of the ELT by moving a 14 NASA Tech Briefs, March 2005 small aircraft image around the map while observing signal-strength and direction readings on a simulated direction- finding locator instrument. As the simulated aircraft is turned and moved on the map, the program updates the readings on the direction-finding instrument to reflect the current position and heading of the aircraft relative to the location of the ELT. The software is distributed in a zip file that contains an installation program. The software runs on the Microsoft Windows 9x, NT, and XP operating systems.

Bream, Bruce↗