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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 451 records · Page 25
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Cathode to Target Simulations for Scorpius: I. Simulation Codes and Models

The new Scorpius linear induction electron accelerator is under development for multi-pulse flash radiography of large, explosively-driven hydrodynamic experiments. Beam physics from the cathode to the target was examined with computer simulations, including envelope, ray-trace, and particle-in cell (PIC) codes. Beam instabilities investigated included beam breakup (BBU), image displacement, diocotron, parametric envelope, ion hose, and the resistive wall instability. Beam corkscrew motion and emittance growth from beam mismatch were also studied. The results of these simulations is documented in a series of reports. In this report the computer codes and physical models used for these simulations are described. The conclusion of this study is that Scorpius will produce and accelerate a beam with radiographic quality equivalent to the present accelerators at Los Alamos National Laboratory if the same engineering standards and construction details are upheld.

43 PARTICLE ACCELERATORS↗
DOE OSTI2024

Verification and Validation of Spectral Element Code for Supercritical CO2 Flow in Vertical Heated Tubes

The investigation of heat transfer in supercritical CO2 (sCO2) has garnered considerable attention in recent decades, given sCO2's potential as a promising working fluid for advanced power conversion cycles. Despite previous research efforts, there are still gaps in our understanding of sCO2 heat transfer, particularly in conditions associated with heat transfer deterioration. To delve into sCO2 heat transfer more comprehensively, we propose employing the high-fidelity computational fluid dynamics code NekRS to simulate sCO2 flow using the large eddy simulation technique. Through graphics processing unit acceleration, NekRS achieves a higher computational speed than traditional CPU-based systems. However, before using NekRS in practical applications involving sCO2, it is imperative to perform verification and validation. Here, this paper presents our efforts to verify and validate the NekRS code's capability for simulating sCO2 using heated vertical tubes, where heat transfer deterioration usually happens. To accommodate the unique properties of sCO2, we have modified the NekRS code by integrating third-party property modules, such as REFPROP and PROPATH. Our simulations are compared with experimental and numerical data from the literature, instilling confidence in leveraging NekRS for future engineering applications. Our simulations also reveal that the accuracy of the property module significantly impacts the results, with REFPROP outperforming PROPATH for sCO2 properties. Additionally, we observed that, depending on the flow direction, buoyancy can either enhance or suppress turbulence in sCO2 flow. In upward flow, under certain conditions, the suppressed turbulence leads to heat transfer deterioration, resulting in elevated wall temperatures.

NekRS↗
DOE OSTI2024

Sierra/SD – Verification Test Manual – 5.22

Verification and validation (V&V) of scientific computing programs are important at Sandia National Labs due to the expanding role of computational simulation in managing the United States nuclear stockpile. The complexities of structural response calculations used to analyze physical problems, the varieties of codes applied to the calculations, and the importance of accurate predictions when assessing field conditions demand confidence in the consistency and accuracy of computer codes. Confidence in the accuracy of the predictions arising from computer simulations must ultimately be gained through verification and validation. The Sierra salinas structural dynamics analysis code, Sierra/SD, is used at the DOE Laboratories, and in several DOD projects. The roles of Sierra/SD in the qualification of weapon systems and components for normal and hostile environments throughout the Stockpile-to-Target Sequence include to, • Redesign weapon components. • Certify weapon components and systems for target environments such as hypersonic vehicles. • Certify that components will survive the thermal mechanical shock loads associated with hostile environments. • Evaluate current stockpile issues, including issues associated with uncertainty quantification. • Address many other problems that are encountered in stockpile management. The Sierra/SD verification plan is described, and an evolving set of key verification tests are described in detail. The verification tests ensure the correctness of the mathematics and numerical algorithms associated with functionality describing engineering phenomena. Development is in accordance with a set of tailored Software Quality Engineering (SQE) practices. SQE practices guide the overall verification and validation effort.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Highly-detailed neutronic and thermal-hydraulic coupled calculations for OPAL reactor using diverse codes and approaches

The industry-standard approach for designing and operating research reactors cores relies on well-established methodologies that consider uncoupled neutronic calculations and a subchannel analysis of the Thermal-Hydraulic (TH) associated problem. Advancements in computing power and codes allow detailed Multiphysics approaches to be implemented, thereby reducing conservatism. In this study, a comparative analysis of results from diverse detailed neutronic-TH coupled core approaches is developed. To address a realistic application case, the comparison is made for a reported critical configuration from the Open Pool Australian Lightwater research reactor (OPAL) at Hot Full Power (HFP) and low burnup. Both cell-core and stochastic methodologies for neutronics are evaluated, whereas two different subchannel codes are considered for TH. In conclusion, the convergence of the coupled schemes, and the consistency of the main parameters are discussed, showing the compatibility of the alternative methods and their ability to offer critical insights not captured by standard practices.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2023

exRNA-eCLIP intersection analysis reveals a map of extracellular RNA binding proteins and associated RNAs across major human biofluids and carriers

Although the role of RNA binding proteins (RBPs) in extracellular RNA (exRNA) biology is well established, their exRNA cargo and distribution across biofluids are largely unknown. To address this gap, we extend the exRNA Atlas resource by mapping exRNAs carried by extracellular RBPs (exRBPs). This map was developed through an integrative analysis of ENCODE enhanced crosslinking and immunoprecipitation (eCLIP) data (150 RBPs) and human exRNA profiles (6,930 samples). Computational analysis and experimental validation identified exRBPs in plasma, serum, saliva, urine, cerebrospinal fluid, and cell-culture-conditioned medium. exRBPs carry exRNA transcripts from small non-coding RNA biotypes, including microRNA (miRNA), piRNA, tRNA, small nuclear RNA (snRNA), small nucleolar RNA (snoRNA), Y RNA, and lncRNA, as well as protein-coding mRNA fragments. Computational deconvolution of exRBP RNA cargo reveals associations of exRBPs with extracellular vesicles, lipoproteins, and ribonucleoproteins across human biofluids. Overall, we mapped the distribution of exRBPs across human biofluids, presenting a resource for the community.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Towards exascale for wind energy simulations

We examine large-eddy-simulation modeling approaches and computational performance of two open-source computational fluid dynamics codes for the simulation of atmospheric boundary layer flows that are of direct relevance to wind energy production. The first code, NekRS, is a high-order, unstructured-grid, spectral element code. The second code, AMR-Wind, is a second-order, block-structured, finite-volume code with adaptive mesh refinement capabilities. The objective of this study is to co-develop these codes in order to improve model fidelity and performance for each. These features will be critical for running ABL-based applications such as wind farm analysis on advanced computing architectures. To this end, we investigate the performance of NekRS and AMR-Wind on the Oak Ridge Leadership Facility supercomputers Summit, using 4 to 800 nodes (24 to 4,800 NVIDIA V100 GPUs), and Crusher, the testbed for the Frontier exascale system, using 18 to 384 Graphics Compute Dies on AMD MI250X GPUs. We compare strong- and weak-scaling capabilities, linear solver performance, and time to solution. We also identify leading inhibitors to parallel scaling.

17 WIND ENERGY↗
DOE OSTI2023

Cloud Services Enable Efficient AI-Guided Simulation Workflows across Heterogeneous Resources

Applications which fuse machine learning and simulation are rarely best served by a single computing resource. Highly parallel simulation codes are best deployed on super- computers, while AI tasks used to decide which simulations to perform may be best suited to specialized accelerators. Here we present a Function-as-a-Service (FaaS) system for executing complex, distributed computational campaigns that achieves performance parity with conventional workflow systems without the complexities of secure network connections between compute providers. One innovation enabling high performance is a subsystem that directly moves task data between sites, separate from the cloud-hosted FaaS system used to distribute task instructions. We also introduce a flexible scheduling system that allows us access factor of 2 trade offs between the amount of resources required to solve a problem at each compute site. We anticipate that this system will upgrade multi-site applications from demonstration projects to routine practice in computational science.

Ward, Logan↗
DOE OSTI2023

Computational Analysis of the Impact of Boundary Conditions on a Particle-Laden Flow: A Case Study in a Pressurized Oxy-Coal Combustor

Designing an effective burner is vital for the development of coal combustion technologies. Because of high pressure, the volumetric fraction of the coal particles in the injected fuel in a pressurized oxy-combustion (POC) burner approaches or even exceeds the limitations allowed by the commercial computational fluid dynamics codes (e.g., Ansys Fluent). Consequently, for such high particle volumetric fractions, the interplay between the particles, the fluid flow, and the burner wall needs to be re-evaluated. The present computational work is a first step in a systematic analysis of the roles of various characteristics involved in the POC process, such as the method of particle release, its location, and the particle size. Specifically, pulverized coal is burned under an elevated pressure of 15 bar in an O 2 /CO 2 environment. A 100 kW, a POC combustor, is modeled with Ansys Fluent using the Reynolds-averaged Navier−Stokes approach. It is revealed that for this pilot-scale, pressurized burner, the gas phase flow velocity in the near-wall region exhibits anomalies. With the major focus on POC, this work aims to eliminate/reduce the impact of high particle loading on the gas-phase flow. To scrutinize the role of particle loading in the near-wall region and eliminate the impact of this velocity on POC downstream, the particle−gas interplay in the boundary layer is investigated by means of the computational simulations incorporating the coupling between the turbulent flow and the particles. It is found that the tuning of the particle release location makes the gas-phase flow velocity in the presence of particles consistent with the pure gas flow velocity profile. The particles size is also found to have a significant impact on the particle trajectory.

CFD↗
DOE OSTI2024

The black hole interior from non-isometric codes and complexity

Quantum error correction has given us a natural language for the emergence of spacetime, but the black hole interior poses a challenge for this framework: at late times the apparent number of interior degrees of freedom in effective field theory can vastly exceed the true number of fundamental degrees of freedom, so there can be no isometric (i.e. inner-product preserving) encoding of the former into the latter. In this paper we explain how quantum error correction nonetheless can be used to explain the emergence of the black hole interior, via the idea of “non-isometric codes protected by computational complexity”. We show that many previous ideas, such as the existence of a large number of “null states”, a breakdown of effective field theory for operations of exponential complexity, the quantum extremal surface calculation of the Page curve, post-selection, “state-dependent/state-specific” operator reconstruction, and the “simple entropy” approach to complexity coarse-graining, all fit naturally into this framework, and we illustrate all of these phenomena simultaneously in a soluble model.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

NWChem: Past, present, and future

Specialized computational chemistry packages have permanently reshaped the landscape of chemical sciences by providing tools to support and guide the experimental effort and for prediction of chemical and materials properties. In this regard, a special role has been played by electronic structure packages where complex chemical and materials processes can be modeled using first-principle-driven methodologies. Over the last few decades, the rapid development of computing technologies and a tremendous increase in computational power has offered a unique chance to study complex chemical transformations using sophisticated and predictive many-body techniques to describe correlated behavior of electrons in molecular and condensed phase systems at different levels of theory. In enabling these simulations, a critical role has been played by novel parallel algorithms capable of taking advantage of computational resources to address polynomial scaling of electronic structure methods. NWChem was among the first electronic structure codes that focused on delivering scalable performance for electronic structure simulations. Herein, we briefly review the NWChem suite of computational codes including its history, design principles, parallel tools, current capabilities, outreach and outlook.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

EBS Task Force: Task 9/FEBEX Modeling Final Report: Thermo-Hydrological Modeling with PFLOTRAN

This report outlines Sandia National Laboratories modeling studies applied to Stage 1 and Stage 2 of the Full-scale Engineered Barriers Experiment in Crystalline Host Rock (FEBEX) in situ test for the SKB EBS Task Force Task 9. The FEBEX test was a full-scale test conducted over ~18 years at the Grimsel, Switzerland Underground Research Laboratory (URL) managed by NAGRA. It involved emplacing simulated waste packages, in the form of welded cylindrical heaters, inside a tunnel in crystalline granitic rock and surrounded by a bentonite barrier and cement plug. Sensors emplaced within the bentonite monitored the wetting-up, heating, and drying out of the bentonite barrier, and the large resulting data set provides an excellent opportunity for validation of multiphysics Thermal-Hydrological (TH), Thermal-Hydrologic-Chemical (THC), and Thermal-Hydrological-Mechanical (THM) modeling approaches for underground nuclear waste storage and the performance of engineered bentonite barriers. The present status of the EBS Task Force is finalizing Task 9, which follows years of modeling studies of the FEBEX test, by many notable modeling teams (Gens et al., 2009; Sanchez et al. 2010; 2012; Samper et al., 2018). These modeling studies generally use two-dimensional axisymmetric meshes, ignoring threedimensional effects, gravity and asymmetric wetting and dry out of the bentonite engineered barrier. This study investigates these effects with use of the PFLOTRAN THC code with massively parallel computational methods in modeling FEBEX Stage 1 and Stage 2 results. The PFLOTRAN numerical code is an open source, state-of-the-art, massively parallel subsurface flow and reactive transport code operating in a high-performance computing environment (Hammond et al., 2014). Section 2 describes the applied partial differential equations describing mass, momentum and energy balance used in this study, considerations derived by assuming phase equilibrium between gas and liquid phases, constitutive equations for granite, cement plug, and bentonite domains, and specific approaches for use inthe PFLOTRAN code. Section 3 describes the geometry, meshing, and model set-up. Section 4 describes modeling results, Section 5 compares modeling results to field testing data, and Section 6 gives conclusions. The Appendix provides detailed information required by the EBSTask Force for final reporting.

42 ENGINEERING↗
DOE OSTI2021

Prediction of PbLi fluid flow and temperature field in a thermal convection loop for qualification of fusion materials

Two modeling tools, a thermohydraulics code and a computational model in COMSOL Multiphysics, have been developed, tested and then applied to the analysis of fluid flow and heat transfer in a thermal convection loop (TCL). Such a device has recently been used to experimentally evaluate corrosion compatibility of APMT (Fe–21Cr–5Al–3Mo) steel with high-temperature molten eutectic lead-lithium (PbLi) alloy at Oak Ridge National Lab, TN, USA. Here, the 1-D thermohydraulics code allows for rapid calculations of the loop parameters as a function of the applied heat flux. The supplemental COMSOL finite-element computations provide detailed 3-D velocity and temperature field data but are much more time consuming. Both modelling tools demonstrate an excellent agreement in the computed circulation velocity as well as maximum and minimum temperatures. The performed TCL analysis focuses on flow development in the “hot” and “cold” legs, formation of Dean vortices in corner regions, blocking effect of the immersed samples, and radiative and convective cooling effects under the experiment-relevant conditions for Prandtl number Pr = 0.015, Grashof numbers Gr ~10 7 , and Reynolds numbers Re ~10 4 .

36 MATERIALS SCIENCE↗
DOE OSTI2023

Machine learning from RANS and LES to inform coarse grid simulations

Nuclear system thermal hydraulic analysis has historically relied on computationally inexpensive 1D codes. However, such tools are unable to capture multiscale multidimensional effects in large nuclear reactor enclosures. On the other hand, simulations with higher fidelity can be too expensive for such purposes. One of the ways to reduce computational cost is to perform simulations on a coarse grid, which, unfortunately, introduces large discretization errors. In this paper, two high-to-low data-driven approaches are investigated: (1) a coarse grid turbulence model to predict eddy viscosity and (2) correction of errors in coarse grid velocity fields. The approaches aim to reduce grid- and turbulence model-induced errors in coarse grid Reynolds-averaged Navier–Stokes (RANS) simulations. Two sources of high-fidelity data, RANS and large eddy simulations (LES), are explored. To extract the eddy viscosity from the LES data, an inverse optimization problem is solved. However, the LES eddy viscosity is shown to be comparable to the RANS eddy viscosity in terms of error reduction. Therefore, the directly available RANS eddy viscosity was used to develop a coarse grid data-driven turbulence model. Additionally, error correction in velocity is used to reduce the remaining uncertainties and bring the results closer to reality. In conclusion, the performance of the frameworks is demonstrated for a scaled upper plenum of a gas-cooled reactor facility.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

Improving the modeling of near-wall interphase heat transfer in porous media models of Pebble Bed Reactors

Here, this work aims to improve capabilities for modeling localized effects in porous media models of Pebble Bed Reactors. The wall-channeling effect is the primary local phenomenon of interest in a PBR, where the presence of the reflector wall disrupts the pebble packing, causing the pebbles near the wall to pack less efficiently and creating large void regions. Accurate modeling of the near-wall region is important as it will affect core bypass flow and temperature predictions. Porous media models are commonly used for design scoping and plant-level simulations of PBRs. Although these models have some capabilities to model the near-wall region, the correlations that are available in porous media codes are often inaccurate when a multi-region model is used to discretize the near-wall region. This work employs a high-to-low analysis to study the accuracy of available interphase heat transfer closures. NekRS, a spectral element computational fluid dynamics code, is used to perform Large Eddy Simulations. These LES simulation results are compared to porous media model results from the Pronghorn porous media code. The friction term of the KTA drag closure is first improved, reducing the error in the prediction of the near-wall velocity from over 50% to less than 5%. This is combined with improvements to the form term from previous works to produce a drag closure that is capable of accurately modeling the wall-channeling effect across a variety of flow conditions. The Nusselt number predictions of several heat transfer correlations are compared to the high-fidelity results where it is found that the KTA heat transfer correlation is capable of accurately predicting the local Nusselt numbers that were determined in the high-fidelity simulation. Comparison of the radial solid temperature profiles, however, reveal discrepancies between NekRS and Pronghorn. It is discovered that the implementation of the interphase heat transfer coefficient that exists in many current porous media codes is not valid when local porosities are modeled. Instead, it is suggested that the interphase heat transfer coefficient should be dependent on the local porosity, the Nusselt number, and the local solid surface-to-volume ratio. Implementation of this change produces improvement in the agreement between the results obtained by NekRS and Pronghorn while using the KTA heat transfer correlation.

interphase heat transfer↗
DOE OSTI2021

Flattening the Radial Temperature Profile across the Transformational Challenge Reactor Core

The Transformational Challenge Reactor (TCR) program is demonstrating an agile development approach to advanced nuclear reactor design, which has traditionally utilized a linear design process. In leveraging artificial intelligence, additive manufacturing, advanced materials, and cutting-edge modeling and simulation, the TCR program aims to minimize the high cost and lengthy deployment timelines now standard in the nuclear industry. Within a relatively short period of time, a robust and mature advanced gas-cooled reactor was iteratively designed under the TCR program, using these cutting-edge technologies. The TCR is a 3 MWt gas-cooled microreactor fueled with uranium nitride (UN) tristructural isotropic (TRISO) fuel particles. Though manufactured via traditional means, these UN TRISO particles are loaded into additively manufactured silicon carbide (SiC) cans [4]. Once loaded with TRISO particles, the SiC cans are densified using a chemical vapor infiltration process. The additively manufactured SiC enables significantly more freedom in the design of the fuel form than could ever be achieved using traditionally manufactured SiC. The helium coolant, pressurized to 5 MPa, enters the core at 300°C and nominally exits it at 500°C. Typically, the most thermally limiting components in any reactor design are the fuel assemblies in the core center. To provide a wide thermal margin in these central fuel assemblies, the flow may be biased toward the center of the core to more effectively cool these fuel assemblies with more power deposition and flatten the core’s radial temperature distribution. An analytical fluid model of the TCR core was developed to explore methods for biasing the flow away from the cooler outer fuel assemblies and towards the hotter inner ones. Higher-fidelity models developed in STAR-CCM+ 2020.3.1, a computational fluid dynamics code, were then utilized to verify the analytical model’s findings.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

\texttt{qec\_code\_sim}: An open-source Python framework for estimating the effectiveness of quantum-error correcting codes on superconducting qubits

Quantum computers are highly susceptible to errors due to unintended interactions with their environment. It is crucial to correct these errors without gaining information about the quantum state, which would result in its destruction through back-action. Quantum Error Correction (QEC) provides information about occurred errors without compromising the quantum state of the system. However, the implementation of QEC has proven to be challenging due to the current performance levels of qubits -- break-even requires fabrication and operation quality that is beyond the state-of-the-art. Understanding how qubit performance factors into the success of a QEC code is a valuable exercise for tracking progress towards fault-tolerant quantum computing. Here we present \texttt{qec\_code\_sim}, an open-source, lightweight Python framework for studying the performance of small quantum error correcting codes under the influence of a realistic error model appropriate for superconducting transmon qubits, with the goal of enabling useful hardware studies and experiments. \texttt{qec\_code\_sim} requires minimal software dependencies and prioritizes ease of use, ease of change, and pedagogy over execution speed. As such, it is a tool well-suited to small teams studying systems on the order of one dozen qubits.

Lopez, Santiago↗
DOE OSTI2024

Exploiting Modern C++ for Portable Parallel Programming in Lattice QCD Applications

The evolution of ISO C++ standards increasingly serves the needs of scientific computing, offering potential benefits for developing portable applications. The recent revisions of C++ programming language, for instance, introduces a suite of algorithms capable of being executed on accelerators. Although this approach may not yield best performance, it can present a viable balance between code productivity and computational efficiency. In this report, we discuss the implementation of the HISQ operator utilizing a range of features from the C++17/20/23 standards and include an assessment of their performance.

Strelchenko, Alexei↗
DOE OSTI2023

Surveying the LLNL WSC/CP DevOps Landscape - FY23 DevOps L2: Advanced Simulation and Computing (ASC) L2 Milestone 8542, "Spack Utilization in IC Code Projects”

This L2 milestone is a multifaceted review of DevOps practices across Weapon Simulation and Computing/Computational Physics (WSC/CP) Program, which includes Weapons, ICF, and Engineering simulation codes and supporting libraries. It complements the FY22 Spack/MARBL L2: Advanced Simulation and Computing (ASC) L2 Milestone 7904, “Workflow Portability Across Cloud Services”. The overall goal is to develop a path forward for improving DevOps practices in WSC/CP which will increase developer productivity, improve software quality, and speed up our ability to deliver capabilities to end users.

97 MATHEMATICS AND COMPUTING↗