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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

liionpack: A Python package for simulating packs of batteries with PyBaMM

Electrification of transport and other energy intensive activities is of growing importance as it provides an underpinning method to reduce carbon emissions. With an increase in reliance on renewable sources of energy and a reduction in the use of more predictable fossil fuels in both stationary and mobile applications, energy storage will play a pivotal role and batteries are currently the most widely adopted and versatile form. Therefore, understanding how batteries work, how they degrade, and how to optimize and manage their operation at large scales is critical to achieving emission reduction targets. The electric vehicle (EV) industry requires a considerable number of batteries even for a single vehicle, sometimes numbering in the thousands if smaller cells are used, and the dynamics and degradation of these systems, as well as large stationary power systems, is not that well understood. As increases in the efficiency of a single battery become diminishing for standard commercially available chemistries, gains made at the system level become more important and can potentially be realised more quickly compared with developing new chemistries. Mathematical models and simulations provide a way to address these challenging questions and can aid the engineer and designers of batteries and battery management systems to provide longer lasting and more efficient energy storage systems.

25 ENERGY STORAGE↗
DOE OSTI2023

The Generalized Green’s function Cluster Expansion: A Python package for simulating polarons

We present an efficient implementation of the Generalized Green’s function Cluster Expansion (GGCE), which is a new method for computing the ground-state properties and dynamics of polarons (single electrons coupled to lattice vibrations) in model electron-phonon systems. The GGCE works at arbitrary temperature and is well suited for a variety of electron-phonon couplings, including, but not limited to, site and bond Holstein and Peierls (Su-SchriefferHeeger) couplings, and couplings to multiple phonon modes with different energy scales and coupling strengths. Quick calculations can be performed efficiently on a laptop using solvers from NumPy and SciPy, or in parallel at scale using the PETSc sparse linear solver engine.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Cherenkov and Transition Radiation as Low-Energy Background Sources in SuperCDMS Detectors

The Weakly Interacting Massive Particle (WIMP) has historically been a prime candidate for dark matter due to its elegant compatibility with the Minimally Supersymmetric Standard Model (MSSM). Recent dark matter experiments have ruled out much of the GeV-TeV mass range predicted by the MSSM, however, and the newest generation of direct detection experiments, such as SuperCDMS SNOLAB, have begunto explore sub-GeV dark matter. As experiments push towards lower masses, sensitivity to eV-scale electron recoil events has become increasingly important. A variety of unexplained excesses at energy deposits of 1-100 eV have been found inmany such low-mass experiments, across different detection techniques and at different excess rates. These low-energy events are not thought to be dark matter, and they must be understood and effectively removed to further improve detector energy resolution. This thesis will outline the simulation of one possible source of low-energy excess at SuperCDMS: optical photons produced from charges in uniform motion, specifically from Cherenkov radiation (CR), transition radiation (TR), and the intermediate hybrid transition-Cherenkov radiation (HR). In the latter case, the standard formulae for HR contain divergences at certain angles in transparent media, which are an artifact of their derivation and become problematic to simulate. To rsolve this, we present a novel approach to normalize the divergent HR peaks, which allows HR to transition smoothly between TR and CR in a numerical simulation. We also add TR and CR as a physics process to the SuperCDMS Monte Carlo simulation package SuperSim, based on the Geant4 simulation toolkit. To verify the physics of our addition, we show some test simulations in comparison to theoretical predictions of optical radiation intensity. We also use the simulation to make some preliminary predictions on the contribution of TR and CR to the low energy background, with the expectation that more thorough analyses will be conducted in the future.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2021

Modeling and Simulation of Power-Electronic Inverters in Analog Electronic Circuit Simulators

This paper demonstrates how equivalent-circuit representations of grid-following power-electronic inverters can be realized within a SPICE-based development environment using common circuit components and VerilogA code. This facilitates computationally lean simulations of inverter networks leveraging the strengths of SPICE in large-scale simulations. We validate the approach with time-domain simulations for a modified version of the IEEE standard 118-bus system modeled in Virtuoso (a SPICE-based solver). Simulation results are compared-focusing on accuracy and computation speed-with results from a commonly used power-electronics simulation package. We note a significant decrease in simulation time with comparable signal resolution when simulating the network in SPICE.

Billmeyer, Ryan↗
DOE OSTI2021

Numerical Codes for the DESC-LSST Analysis Pipeline: Core Cosmology Library Standard Modules and Beyond wCDM Modules (Final Technical Report)

The overall objective of the project is to investigate and develop specific software modules and analysis components for the software pipeline of LSST Dark Energy Science Collaboration (DESC). Following the key projects of DESC Science Roadmap (SRM), we will write and test computer codes for the Core Cosmology Library (CCL) in order to complete its modules, functionalities, and interface to work with the analysis pipelines from the five science probes of DESC (parts of SRM deliverables CX4.2TJP, CX6.2CS). We will also code modules for CCL to test models beyond w-Cold-Dark-Matter (wCDM) and modification to gravity (MG). Interfaces for MG models will also be developed for the TJPCOSMO software which is the main pipeline of the Theory and Joint Probe (TJP) working group (deliverable TJP2.3). In order to use the full power of LSST data to constrain MG models, we will also work on constraints from nonlinear regime by running and analyzing MG N-Body simulations using a Parameterized-Post-Friedmann framework into the Gadget-2 simulation package (deliverable TJP2.2). Preliminary results for the simulations were obtained in the past. In collaboration with other DESC groups, we plan to make these simulations feedable to cosmic emulators that are practical for likelihood analyzes (deliverable TJP2.2, parts of CX6.2CS). We will also modify and integrate our current codes for consistency tests between data sets and probes into the pipeline (parts of deliverables CX8.2TJP, TJP2.3). We understand that other groups will contribute to some of these objectives but our team will focus and collaborate with others on the particular part of testing MG and models beyond wCDM and refine the DESC pipeline for this purpose. PI has been coordinating his work with the TJP and CS working groups and the DESC management team. PI is a full member of DESC since June 2013. He and his students have been contributing to LSST-DESC activities and work including TJP telecons, collaboration meetings, hack-weeks, and workshops. PI chaired or co-chaired sessions at collaboration meetings and hack-weeks about testing gravity and models beyond wCDM using LSST. He is coordinating the TJP2 projects for testing models beyond wCDM including the writing of DESC-research-note, development of code for pipeline, and N-Body simulations for MG and beyond wCDM models testable with LSST analyses. As stressed in the DESC white paper, SRM, and P5 report, one of the important questions in understanding cosmic acceleration and dark energy is to be able to distinguish whether the acceleration is due to a dark energy component in the universe or a modification to gravity. Answering these questions will have a significant impact on the question of cosmic acceleration and dark energy. The methods that we will use include analytical work, numerical code, and N-Body simulations. A first approach that that we will use consists of using growth rate parameters that enter the perturbed dynamics equations. These parameters take distinctive values for distinct gravity theories and have potential to distinguish between Dark Energy and Modified Gravity. The second method is to look for inconsistencies in Dark Energy parameter spaces using specific combinations of cosmological data sets. Our investigation addresses the Dark Energy problem that is relevant to the mission of the HEP program to understand how our universe works at its most fundamental level. It will allow us to make progress on the HEP mission to explore the nature of Dark Energy and the basic nature of space and time using future surveys such as LSST. The investigation supports the DOE HEP program Cosmic Frontier as it will contribute to the study and understanding of dark energy and fundamental properties of the universe. The investigation contributes directly to LSST-DESC key projects and their deliverables as described in the Science Road-map document to build analysis pipeline and to test dark energy and beyond wCDM models using LSST.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

CpRad User's Manual

This is the reference manual for users of the C programming language based proton Radiography simulation package CpRad, pronounced "see p-rad." These simulations are developed and maintained by Los Alamos National Laboratory personnel. Currently there are threaded versions, versions written for MPI, as well as versions that use GPUs. The fundamentals of our proton radiography model are well described in a review. The ray tracing in CpRad also includes the incident angle of the protons based on position in the field of view due to the matching conditions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Addressing Experimental Challenges in Probing Dark Energy with Accuracy and Precision with the Rubin Observatory Legacy Survey of Space & Time (LSST)

With support from this award, the Stanford group under the leadership of PI Patricia Burchat focused on pixel-level algorithms that are key to the investigation of dark energy with the Vera C. Rubin Observatory Legacy Survey of Space and Time (LSST). The work was carried out through strong engagement in the DOE-supported LSST Dark Energy Science Collaboration (DESC), for which the PI served as Deputy Spokesperson (07/2019 - 07/2021) and Technical Coordinator (07/2021 - 07/2023). Members of the Burchat group are Full DESC members and are among scientists who have been accepted to join the Rubin Observatory System Integration, Test, and Commissioning (SIT-Com) effort. The specific intellectual focus of the group was the optimization of gravitational lensing as a probe of the evolution of the distribution of dark matter in space and time to learn about the nature of dark energy. The Stanford group pursued an integrated research program to understand in detail, and then remediate or calibrate, systematic effects that could limit the sensitivity of the LSST to cosmic shear as a dark energy probe -- particularly those related to our understanding of the atmospheric point spread function (PSF), challenges associated with blended galaxy images, and impacts of residual camera artifacts. Key to this work was developing, enhancing, and validating the fidelity of simulations that play a key role in the development of our understanding of subtle systematic biases and then using these simulations to develop techniques to characterize and mitigate biases, and associated algorithms for implementation in the LSST or DESC science pipelines. The group’s work included contributions to the open-source GalSim simulation package, which is widely used in the community; simulations and studies of spatial correlations of atmospheric PSFs; studies of temporal correlations of the atmospheric PSF; impacts of chromatic PSFs on cosmic shear calibration; continued studies of anisotropic Gaussian process interpolation of PSF models across the focal plane; and measuring and mitigating impacts of residual camera artifacts on cosmic shear. A primary impact of this work is that it increases the scientific discovery potential of the DOE and NSF investments in the Rubin Observatory Legacy Survey of Space \& Time, by addressing challenges in interpreting astronomical images through more accurate descriptions of the blurring of images due to the atmosphere. Specifically, this work impacts our ability to understand the fundamental nature of dark energy.

Burchat, Patricia Rose↗
DOE OSTI2024

Aligning the Thomson scattering and charge exchange recombination diagnostics using neutral beam emission at DIII-D

This work addresses discrepancies in the alignment of the H-mode pedestal profiles of the electron and ion properties in the DIII-D tokamak as measured by Thomson Scattering (TS) and Charge Exchange Recombination Spectroscopy (CER) diagnostics. While the alignment of these profiles is key for accurate studies of tokamak physics and plasma confinement, misalignments can occur due to inaccuracies, such as in magnetic equilibrium reconstructions required to map measurements in different poloidal and toroidal locations. Both FIDASIM, an established simulation package, and a simplified collisional radiative model are used to simulate neutral beam state densities and neutral beam emission. Simulated neutral beam emissions are calculated based on shifted TS profiles and compared to beam emission measurements from the Main Ion CER system to determine the best shift for aligning TS with CER. This analysis is performed on various DIII-D discharges.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Secondary-Source Core Reload Modeling with VERA

The CASL reactor simulation package VERA has been adapted to provide high-fidelity simulation capabilities for modeling source range detector response during subcritical reactor configurations. New features include the activation and shuffling of secondary-source assemblies, use of burned fuel neutron emission data from the ORIGEN depletion solver to the MPACT deterministic neutron transport solver, allowance of user-defined sources in MPACT based on material composition, ability to solve the subcritical source-driven system with neutron multiplication using the MPACT diffusion solver, and transfer of the calculated fission source from MPACT to the continuous-energy Monte Carlo solver Shift for final detector response evaluation using the CADIS methodology for variance reduction. These new capabilities were benchmarked against Watts Bar Unit 1 plant operating data for the first few fuel loading steps and were found to demonstrate excellent agreement with the measured data.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Benchmarking the Performance of Neuromorphic and Spiking Neural Network Simulators

Software simulators play a critical role in the development of new algorithms and system architectures in any field of engineering. Neuromorphic computing, which has shown potential in building brain-inspired energy-efficient hardware, suffers a slow-down in the development cycle due to a lack of flexible and easy-to-use simulators of either neuromorphic hardware itself or of spiking neural networks (SNNs), the type of neural network computation executed on most neuromorphic systems. While there are several openly available neuromorphic or SNN simulation packages developed by a variety of research groups, they have mostly targeted computational neuroscience simulations, and only a few have targeted small-scale machine learning tasks with SNNs. Evaluations or comparisons of these simulators have often targeted computational neuroscience-style workloads. In this work, we seek to evaluate the performance of several publicly available SNN simulators with respect to non-computational neuroscience workloads, in terms of speed, flexibility, and scalability. We evaluate the performance of the NEST, Brian2, Brian2GeNN, BindsNET and Nengo packages under a common front-end neuromorphic framework. Our evaluation tasks include a variety of different network architectures and workload types to mimic the computation common in different algorithms, including feed-forward network inference, genetic algorithms, and reservoir computing. We also study the scalability of each of these simulators when running on different computing hardware, from single core CPU workstations to multi-node supercomputers. Our results show that the BindsNET simulator has the best speed and scalability for most of the SNN workloads (sparse, dense, and layered SNN architectures) on a single core CPU. However, when comparing the simulators leveraging the GPU capabilities, Brian2GeNN outperforms the others for these workloads in terms of scalability. NEST performs the best for small sparse networks and is also the most flexible simulator in terms of reconfiguration capability NEST shows a speedup of at least 2x compared to the other packages when running evolutionary algorithms for SNNs. The multi-node and multi-thread capabilities of NEST show at least 2x speedup compared to the rest of the simulators (single core CPU or GPU based simulators) for large and sparse networks. We conclude our work by providing a set of recommendations on the suitability of employing these simulators for different tasks and scales of operations. We also present the characteristics for a future generic ideal SNN simulator for different neuromorphic computing workloads.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Modeled Retrofit Package Performance for Schools

This report details modeled energy performance and savings from retrofit packages in prototypical school buildings in climate zones throughout the U.S. The information herein serves as a reference for elementary and secondary schools interested in implementing retrofit packages in their facilities for energy savings as well as health and safety benefits. School models developed for simulating package performance differentiated between rural and urban environments. Simulations were run for 10 distinct climate zones covering a range of climate conditions throughout the U.S. Results include savings estimates for electricity, natural gas, CO 2 emissions, and annual utility costs for nine different retrofit packages that combine energy conservation measures, including HVAC controls and equipment upgrades, lighting efficiency upgrades, and electrification technologies such as heat pumps for space conditioning and domestic hot water. Nine additional retrofit packages were also developed for elementary schools and modeled in two climate zones. Appendix B describes the additional retrofit packages and presents savings estimates.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2025

Three-dimensional modeling of hyphal fusion, branching, and nutrient transport in filamentous fungi

Fungi exhibit behaviors distinct from other microbes. Filamentous fungi grow by extending complex networks of branched filaments collectively referred to as the mycelium. These networks can expand over large distances and traverse low-nutrient areas by translocating nutrients through the filament network. This spatial characteristic makes filamentous fungi crucial for soil ecosystems, supporting stable microbial communities and promoting plant growth. However, simulating these behaviors is complex. The elongated nature of fungal compartments results in different mechanical interactions compared to the commonly modeled spherical bacteria. These detailed hyphal mechanics require specialized consideration and are often excluded from conventional fungal simulation packages. Additionally, the extensive fungal networks in nature demand computationally intensive simulations, necessitating high-performance algorithms. Therefore, realistic fungi simulations require specialized software. Here, we introduce a fungal modeling expansion to the high-performance biological modelling and interface exchange (bmx) software suite. bmx leverages adaptive mesh refinement in AMReX for chemical diffusion and incorporates a full mechanical model for bacterial cells, accelerated by GPUs. By extending bmx to model filamentous particles, we demonstrate the formation of complex filament networks through interactions like hyphal branching and fusion (anastomosis). We show that the networks produced match real-world fungal structures through various metrics. This work supports computational studies of fungal growth dynamics and can be adapted to investigate the growth of other filamentous structures in biology or materials science. The expanded-BMX package is open-sourced and is available online.

Cell mechanics↗
DOE OSTI2026

Lessons Learned from Open-Source Software Training Toward Expanding the Fusion Workforce

Within the United States (U.S.), the Fusion Innovation Research Engine (FIRE) Collaboratives seek to accelerate fusion technology development through wide-ranging community-driven research activities that bring together industry, laboratories, research institutes, and academia. Increasing the maturity of key components and systems for future fusion power plants (FPPs) toward commercialization, will, by necessity, increase the need for knowledgeable engineers, designers, and researchers in industry capable of integrating and further improving these technologies within industry FPP concepts. Further, various modeling and simulation packages support these programs and are under-development within them to drive design iteration and the development of FPP digital twins. To derive the greatest benefit from model output and capabilities, training these same specialists will be vital. Thus, the development of effective and accessible software onboarding and professional development opportunities focused on fusion will be key to keeping the pace of growth high in the coming decade and beyond. A similar need exists within the advanced fission reactor community, driven by an ever-growing need for carbon-free baseload power for industrial and data center applications. Within the U.S. and around the world, several open-source packages and frameworks exist to support this endeavor, and two we will highlight here are the Multiphysics Object Oriented Simulation Environment (MOOSE) framework and OpenMC. These packages, notably, are also being utilized in the FIRE Collaboratives program. In this presentation, we will highlight the lessons learned from over 30 years of combined software development and training experience, focused on developing strong technical software foundations within the nuclear workforce, from students to professional engineers & scientists. We will connect this experience to present and emerging needs in the fusion energy community, and, finally, will outline possible paths forward to develop a large, robust, global fusion workforce.

70 - PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Simulating Electron Impact Ionization using a General Particle Tracer (GPT) Custom Element

A new C++ custom element has been developed with the framework of General Particle Tracer (GPT) to simulate electron impact ionization of residual gas molecules. The custom element uses Monte-Carlo routines to determine both the ion production rate and the secondary electron kinetic energy based on user-defined gas densities and theoretical values for the ionization cross section and the secondary electron differential cross section. It then uses relativistic kinematics to track the secondary electron, the scattered electron, and the newly formed ion after ionization. The ion production rate and the secondary electron energy distribution determined by the custom element have been benchmarked against theoretical calculations and against simulations made using the simulation package IBSimu. While the custom element was originally built for particle accelerator simulations, it is readily extensible to other applications. The custom element will be described in detail and examples of applications at the Thomas Jefferson National Accelerator Facility will be presented for ion production in a DC high voltage photo-gun.

Yoskowitz, J. T.↗
DOE OSTI2020

Discrimination of electronic recoils from nuclear recoils in two-phase xenon time projection chambers

We present a comprehensive analysis of electronic recoil vs. nuclear recoil discrimination in liquid/gas xenon time projection chambers, using calibration data from the 2013 and 2014-16 runs of the Large Underground Xenon (LUX) experiment. We observe strong charge-to-light discrimination enhancement with increased event energy. For events with S1 = 120 detected photons, i.e. equivalent to a nuclear recoil energy of ~100 keV, we observe an electronic recoil background acceptance of <10 –5 at a nuclear recoil signal acceptance of 50%. We also observe modest electric field dependence of the discrimination power, which peaks at a field of around 300 V/cm over the range of fields explored in this study (50-500 V/cm). In the WIMP search region of S1 = 1-80 phd, the minimum electronic recoil leakage we observe is (7.3 ± 0.6) 10 –4 , which is obtained for a drift field of 240-290 V/cm. Pulse shape discrimination is utilized to improve our results, and we find that, at low energies and low fields, there is an additional reduction in background leakage by a factor of up to 3. We develop an empirical model for recombination fluctuations which, when used alongside the Noble Element Scintillation Technique (NEST) simulation package, correctly reproduces the skewness of the electronic recoil data. We use this updated simulation to study the width of the electronic recoil band, finding that its dominant contribution comes from electron-ion recombination fluctuations, followed in magnitude of contribution by fluctuations in the S1 signal, fluctuations in the S2 signal, and fluctuations in the total number of quanta produced for a given energy deposition.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Dante

SAND2022-12905 O Dante is a physical security simulation package used in evaluating protective staffing and physical security elements against adversarial threats. Dante simulates force-on-force scenarios in a batch Monte Carlo process. Analysts use the included Scenario Editor to define the scenarios for their site and then execute and analyze the results using the Batch Manager tool. Dante provides insight into how well a security system performs against threats and lets analysts mine the results for key indicators of system performance. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Hart, Brian↗
DOE OSTI2025

Multiscale Molecular Dynamics Simulations: Accelerating Conformational Sampling of Biomolecular Systems by Iterating All-Atom and Coarse-Grained Simulations

We developed the atomistic-coarse-grained multiscale MD simulation method in the OpenMM simulation package by iterating between the all-atom (AA) and coarse-grained (CG) MD simulations to enhance the sampling of biomolecular conformations. As the free energy surfaces are flattened during CG MD simulations, we can accelerate the transitions between different low-energy conformations. The AA-CG-AA cycles are repeated, facilitating the accelerated sampling of biomolecular conformations at a CG level, while the finer atomistic interactions are refined with AA simulators.

Do, Hung Nguyen↗