Search NASA⌕ Search

SEARCH · Search NASA

Results for “SPACE Code”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 55 records · Page 3

IOTA Experiment for Proton Pulse Compression at Extreme Space-Charge

The longitudinal compression of high-intensity, space-charge-dominated proton bunches is a critical requirement for future proton-driven muon colliders. We propose a proton bunch compression experiment at the Integrable Optics Test Accelerator (IOTA) storage ring at Fermilab to investigate optimal radio-frequency (RF) cavity parameters and lattice configurations. IOTA is a compact, fixed-energy storage ring dedicated to beam physics Research and Development and capable of circulating a 2.5 MeV proton beam under extreme space-charge conditions. Using the ImpactX code with its 3D space-charge solver, simulations indicate that the bunch length can be rapidly reduced by at least a factor of two without appreciable degradation of transverse beam quality--even in the strong space-charge regime. However, longitudinal defocusing due to the space-charge remains a significant challenge in short-pulsed intense proton bunches, and the optimization of compression under these conditions is discussed.

Simons, B. D. [Northern Illinois U.]↗

GPU acceleration of local and semilocal density functional calculations in the SPARC electronic structure code

We present a Graphics Processing Unit (GPU)-accelerated version of the real-space SPARC electronic structure code for performing Kohn–Sham density functional theory calculations within the local density and generalized gradient approximations. In particular, we develop a modular math-kernel based implementation for NVIDIA architectures wherein the computationally expensive operations are carried out on the GPUs, with the remainder of the workload retained on the central processing units (CPUs). Here, using representative bulk and slab examples, we show that relative to CPU-only execution, GPUs enable speedups of up to 6× and 60× in node and core hours, respectively, bringing time to solution down to less than 30 s for a metallic system with over 14 000 electrons and enabling significant reductions in computational resources required for a given wall time.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

GPU acceleration of hybrid functional calculations in the SPARC electronic structure code

We present a Graphics Processing Unit (GPU)-accelerated version of the real-space SPARC electronic structure code for performing hybrid functional calculations in generalized Kohn–Sham density functional theory. In particular, we develop a batch variant of the recently formulated Kronecker product-based linear solver for the simultaneous solution of multiple linear systems. We then develop a modular, math kernel based implementation for hybrid functionals on NVIDIA architectures, where computationally intensive operations are offloaded to the GPUs, while the remaining workload is handled by the central processing units (CPUs). Considering bulk and slab examples, we demonstrate that GPUs enable up to 8× speedup in node-hours and 80× in core-hours compared to CPU-only execution, reducing the time to solution on V100 GPUs to around 300 s for a metallic system with over 6000 electrons, and significantly reducing the computational resources required for a given wall time.

Kohn-Sham density functional theory↗

Extracting symplectic maps for space-charge dominated beams

Symplecticity of transfer maps is important for reliable evaluation of space-charge dominated beams in accelerators. Unfortunately, most simulation codes that include collective effects, such as space charge, do not use canonical phase-space variables and therefore are not symplectic in the presence of electromagnetic fields. In this paper, we present a numerical method to extract local linear symplectic transfer maps using particle tracking simulation code for space-charge dominated beams. We demonstrate this method for the photoinjector (113 MHz SRF gun) section of the Coherent electron Cooling (CeC) Proof of Principle (POP) experiment.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Circularity Futures Workshop Series: Summary Report

The aim of this report is to synthesize key feedback received from the three-part Circularity Futures workshop series held in Spring 2024. The workshop series was conducted by the National Renewable Energy Laboratory (NREL) on behalf of U.S. Department of Energy, Office Energy Efficiency and Renewable Energy (EERE), and was broken into three workshops: Workshop 1 - Circularity Analysis Needs and Priorities; Workshop 2 - Circularity Metrics and Indicators; and Workshop 3 - Circularity Data. Together, the workshops focused on identifying the existing priorities and gaps in the circularity modeling space, understanding different stakeholders' use and interpretation of circularity metrics and indicators, identifying common data gaps and data quality challenges, and assessing the robustness of available solutions. The workshop series brought a diverse group of stakeholders - including representatives from U.S. government offices, national labs, nonprofit organizations, industry, and academia - to collect first-hand feedback on needs, priorities, challenges and opportunities in the circularity modeling and analysis space. The workshop discussions highlighted numerous common needs, priorities and challenges among the interviewed groups. Several topics were frequently discussed, including: 1) Circularity as a pathway for sustainable economic growth: While circularity is generally defined in terms of resource conservation and reducing wasteful disposal of materials, participants agreed that circular strategies should serve broader economic, environmental, and social goals. It is therefore crucial for circularity analysis to look beyond waste reduction and instead evaluate a variety of impact metrics such as cost savings, job creation, air quality, and pollutant emissions. Mutli-criteria decision-making frameworks may be useful for making sense of disparate metrics and evaluating tradeoffs between impact categories.; 2) Economic and social factors are not well understood: Underdevelopment of existing end-of-life (EOL) management infrastructure, inconsistent standardization codes and policy space in reusing recycled content, and suboptimal collection and sorting strategies collectively contribute to uncertainty about the economic potential of circular pathways. The latter observation is consistent among all technologies but more emphasized for renewable energy systems. Social impacts of circularity practices are less understood and less researched than other sustainability aspects.; 3) Inconsistent methods for assessing emerging technologies: LCA and TEA results vary widely depending on the assumptions made with regards to market adoption of new technologies. Emerging technologies suffer limited availability of data needed to conduct a robust circularity analysis. Yet, understanding projected impacts of proposed nascent technology is a key need for different stakeholder groups.; and 4) Lack of temporally and geospatially explicit data: There is a need for open data that represents variations in circularity technologies over time and location. The lack thereof leads to aggregated and potentially misrepresented results in circularity analysis. Sensitivity analyses should be included to verify whether options perceived as more sustainable align with real-world practices.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Machine learning surrogate for charged particle beam dynamics with space charge based on a recurrent neural network with aleatoric uncertainty

In this work, we develop a machine learning (ML) model with aleatoric uncertainty for the low energy beam transport (LEBT) region of the LANSCE linear accelerator in which we model the transport of a space-charge-dominated 750 keV proton beam through a lattice of 22 quadrupole magnets. Our ML model is developed based on data generated by a Kapchinsky–Vladimirsky (KV) envelope model of beam transport. We show that a recurrent neural network can be used as a dynamical surrogate model for fast prediction of the LEBT beam envelope. Furthermore, we endow the model with the prediction of aleatoric uncertainty and compare three different approaches. We demonstrate that the ML-based uncertainty quantification models are well calibrated and produce good estimates of the regions where the model is less certain about its predictions. This ML framework is a necessary step in the development of a real-time virtual diagnostic tool with uncertainty quantification that can be integrated into more complex downstream tasks (e.g., adaptive control or learning flexible control policies via reinforcement learning) for improved efficiency in beam operations. In future work, we plan to expand on this preliminary study by considering more realistic envelope models that include longitudinal momentum spread and dispersive effects in bending magnets, as well as particle tracking codes with 3D space charge (such as and ). Published by the American Physical Society 2024

43 PARTICLE ACCELERATORS↗

Demonstration of MOOSE-based Griffin reactor physics, code for heterogeneous lead-cooled fast reactor analysis

The MOOSE-based reactor physics code Griffin was assessed on a heterogeneous pin-resolved model of a prototype lead-cooled fast reactor assembly. This model was developed in preparation for future use in MOOSE-based multiphysics calculations for computing hot channel factors. Heterogeneous multigroup cross sections were prepared using the fast reactor multi-group cross section processing code MC{sup 2}-3 using a two-step method. Griffin simulations were performed using the DFEM-SN solver on 576 cores on Argonne's LCRC cluster. Diffusion-based acceleration methods were applied (NDA and CMFD). Reference solutions were generated with continuous energy MCNP and the hybrid MOC/finite element solver PROTEUS-MOC for code-to-code comparison. Space-angle convergence studies were conducted to observe convergence in k-eigenvalue and axial pin power distributions. The fully resolved Griffin calculation was within 68 pcm of the MCNP eigenvalue and exhibited max 1.2% relative error in the axial pin power distribution. Griffin produced nearly identical results to PROTEUS-MOC when using the same 9-group multigroup cross-section set. Griffin demonstrated favorable scaling in wall-clock time and memory usage when using diffusion-based acceleration methods. Griffin is capable of simulating the pin-resolved heterogeneous LFR assembly with good accuracy and performance, and is suitable for future use in coupled high-fidelity hot channel factor simulations. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Code for paper "Reconstructing an Implosion with Space-Time Smoothing of Velocimetry Traces"

New diagnostics to obtain high-temporal resolution observation of surface velocity provide a rich collection of data from high-explosive (HE) experiments. Using this data to estimate the temporal evolution of an imploding, HE-driven surface is of great interest for validating simulation of the physical system and for design of future experiments. This is the code for a paper in which we propose a method for using a Gaussian process to estimate the surface position over time and provide uncertainty estimates on that reconstruction accounting for measurement error, uncertainty to sparse spatial sampling velocity data, and robustness to outlying observations. In the paper, the code is applied on data from a hemispherical HE implosion experiment. This code is for release with the paper for peer-review, replicating the results and making the figures from the paper.

Grosskopf, Michael↗

Origin of large variations of current on/off ratio and switching voltage in atomically thin memristors: an exascale ab initio transport study

Nonvolatile resistive switching in two-dimensional monolayers opens a new avenue for high-density memory/computing devices. However, questions remain as to why the current on/off ratio and switching voltage vary significantly among different devices. Here, we simulate electronic transport of large systems consisting of a h-BN monolayer sandwiched by gold electrodes, enabled by an implementation of the nonequilibrium Green’s function method in the exascale density functional theory (DFT) code: Real-space MultiGrid. Systematic calculations reveal that the wide range of on/off ratios is due to variations in interface distances between the electrode and h-BN that significantly modulate their wavefunction overlap. In addition, DFT calculations demonstrate that the energy barrier of a gold atom dissociating from the electrode to h-BN increases dramatically with the interface distance, thereby explaining the strong dependence of the switching voltage on distance. Our work demonstrates the significance of interface distance in governing the current on/off ratio and switching voltage.

Electronic devices↗

Quantum effects on the dynamics and properties of soft materials

The quantum effects of nuclear and electronic motion play an important role in the structure, dynamics, and function of soft materials, yet they are difficult to capture with conventional classical simulations or static electronic–structure methods. In this work several complementary approaches for treating quantum effects in polymeric and soft–matter systems are demonstrated, with a focus being on the hydrogen-bonded networks, ion and charge transport, and photoactive chromophores. The proton transfer, tunneling, and isotope effects are captured within the reduced-dimensionality models by implementing grid-based nuclear quantum dynamics in terms of the discrete variable and Fourier bases. The nuclear quantum dynamics is extended to larger systems by employing the quantum trajectories and quantum–thermal bath schemes combined with on-the-fly electronic structure, enabling the description of high-dimensional polymeric environments at feasible cost. The dynamics in the electronic degrees of freedom, simulating the optical response in large chromophores such as chlorophylls, is performed using the real-time time-dependent density functional theory implemented in the real-space multigrid (RMG) code. These approaches are demonstrated on case studies of the proton and hydroxide transport in hydrated polymer membranes, charge transfer in conjugated polymers, and the optical spectra of chlorophyll chromophores relevant to polymerized chlorophyll materials and chlorophyll–polymer hybrids. The reviewed methods and applications highlight practical routes of including quantum effects in simulations of soft functional materials.

Garashchuk, Sophya [Univ. of South Carolina, Colum↗

Topology optimization of permanent magnets for stellarators

In this work, we introduce a topology optimization method to design permanent magnets for advanced stellarators. Recent researches show that permanent magnets have great potentials to simplify stellarator coils. We adopt state-of-the-art numerical techniques to determine the presence of magnets in the entire designing space. The FAMUS code is developed and it can design engineering-feasible permanent magnets for general stellarators satisfying the constraints of the maximum material magnetization and explicit forbidden regions. FAMUS has been successfully verified against the previously proposed linear method. Three different permanent magnet designs together with planar TF coils for a half-Tesla NCSX configuration have been obtained for demonstrations. The designs have good accuracy in generating the desired equilibrium and offer considerably large plasma access on the outboard side. The results show that FAMUS is a flexible, advanced numerical tool for future permanent magnet stellarator designs.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

ALchemist (Active Learning Toolkit for Chemical and Materials Research) [SWR-25-102]

ALchemist is a modular Python toolkit that brings active learning and Bayesian optimization to experimental design in chemical and materials research. It is designed for scientists and engineers who want to efficiently explore or optimize high-dimensional variable spaces—without writing code—using an intuitive graphical interface.

Coatney, Caleb [National Renewable Energy Laborato↗

Recent Beam Stability Analysis for the EIC

This document summarizes work done in WBS 6.02.02 during FY23. Additional details can be found in the EIC overview paper presented at IPAC’23 [1], and the references therein. Progress has been made in the ESR and HSR lattice design, dynamic aperture optimization, and the RCS lattice design. The impedance and Collective effects are progressing and include the impedance optimization process of the vacuum systems for RCS, HSR, and ESR; collective effects studies; collective effects and beam-beam interaction; coupled bunch instabilities and the crab cavities; low-level RF feedback system design and beam-ion instability. The reversed phasing RF system has been numerically studied for the ESR to mitigate Robinson instability and demonstrate reliable stable beam operation. Various codes, including C++, SPACE [2], ELEGANT [3], and Mbtrack2 [4] have been employed to benchmark the results. The simulation of HSR bunch splitting with beam loading has been performed at 275 GeV energy. The evaluation of Beam Position Monitors aimed to validate their expected performance, with the primary objective being to verify their accuracy. Calculations of Electron Polarization in the ESR, RCS, and HSR are showing good progress. In the RCS, preliminary studies indicate excellent polarization transmission over intrinsic spin resonances, achieving over 90% transmission with improved performance compared to the previous lattice. Preliminary simulations in the ESR indicate encouraging results in minimizing depolarization and improving equilibrium polarization.

43 PARTICLE ACCELERATORS↗

A new database of building-space-specific internal loads and load schedules for performance based code compliance modeling of commercial buildings

Building-level loads and load profiles prescribed by current modeling rules save modelers time and avoid gaming during whole building performance modeling. However, recent studies show that they sometimes insufficiently capture the entire building performance due to the varied loads and load profiles for different space types. As a solution to this issue, this paper develops a database of building-space-specific loads and load profiles used in code compliance modeling. The existing sets of loads and load profiles are reviewed and the challenges behind using them for specific research topics are discussed. Then, the proposed method to develop the building-space-specific loads and load profiles is introduced. After that, the database for these building-space-specific loads and load profiles is presented. In addition, one case is studied to demonstrate the applications of these loads and load profiles. In this case study, three methods are used to develop building energy models: space-specific (using knowledge of the distribution and location of space types and applying the space-specific data in the developed database), building-level (assuming a lack of knowledge of the space types and using the building-level data in the developed database), and calculated-ratio (assuming knowledge of the distribution of space types but not their locations and calculating weighted average values based on the space-specific data in the developed database). Finally, the energy results simulated by using these three methods are compared, which show building-level methods can produce energy results up to 20% different than the space-specific methods. Finally, this paper discusses the application scope and maintenance of this new database.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

MultiPhATE2: code for functional annotation and comparison of phage genomes

To address a need for improved tools for annotation and comparative genomics of bacteriophage genomes, we developed multiPhATE2. As an extension of multiPhATE, a functional annotation code released previously, multiPhATE2 performs gene finding using multiple algorithms, compares the results of the algorithms, performs functional annotation of coding sequences, and incorporates additional search algorithms and databases to extend the search space of the original code. MultiPhATE2 performs gene matching among sets of closely related bacteriophage genomes, and uses multiprocessing to speed computations. MultiPhATE2 can be re-started at multiple points within the workflow to allow the user to examine intermediate results and adjust the subsequent computations accordingly. In addition, multiPhATE2 accommodates custom gene calls and sequence databases, again adding flexibility. MultiPhATE2 was implemented in Python 3.7 and runs as a command-line code under Linux or MAC operating systems. Full documentation is provided as a README file and a Wiki website.

59 BASIC BIOLOGICAL SCIENCES↗

Residential Building Energy Efficiency Field Studies: Low-Rise Multifamily

In recent years, the U.S. Department of Energy (DOE) has conducted a series of research studies to validate energy efficient building technologies in the field. Much of the work has focused on single-family construction, and some has also addressed commercial energy codes. The work detailed in this DOE-funded study (EE0007616) focuses on low-rise multifamily buildings (three stories or fewer above grade) in various regions of the United States, and reports on how state-level building codes are being implemented, both in terms of observed characteristics and also in terms of estimated energy impacts. Nearly 100 buildings across four states—Illinois, Minnesota, Oregon, and Washington—were sampled, which represent a range of climate types from mild temperature to very cold continental. Both common entry and outdoor entry buildings were included, and a parallel research project evaluated envelope air tightness and current still-evolving air tightness testing methods. Finally, a set of structured interviews of building designers and other relevant professionals was carried to out to gain more insight into this market. To the greatest extent possible, the methodology developed under the project for low-rise multifamily buildings mirrored the approach established by Pacific Northwest National Laboratory (PNNL) for single-family residential buildings (https://www.energy.gov/eere/buildings/downloads/residential-building-energy-code-field-study). This included the general approach to sampling, recruitment, and data collection, as well as data analysis and presentation. The range of permitting dates for the sites encompassed two energy code cycles in most regions. All states in the study had adopted a variation of the International Energy Conservation Code (IECC) for the structure of their state code. The low-rise multifamily occupancy presents a hybrid building type: most of the building’s conditioned floor area was covered by the residential chapter of the code while portions of the building (such as corridors and common spaces) fell under the commercial code chapter. The key items assessed in this work were: Building Shell—exterior wall insulation, ceiling insulation, foundation insulation, windows. Common Areas—HVAC and lighting. Living Units—lighting, ventilation. A few items were not assessed in detail, given their relative paucity in this occupancy type; these included duct leakage, pipe insulation, and hot water circulation controls. Building characteristics were collected via a combination of architectural, mechanical, electrical, and plumbing plan reviews and field inspections, and entered into a spreadsheet-based tool that was later queried to build a database. Data went through quality control both upon arrival and via a later semi-automated review and assurance process. Most of the data are presented graphically so that the reader can quickly assess compliance with the applicable energy codes (both by state and by code year). As a final step, EnergyPlus™ simulations were created for all buildings in the study to estimate both the as-found energy use intensity (EUI) and the energy and CO 2 that could be saved if features that were found to not meet code minimums were brought up to code. The savings estimates were tabulated for each of the four states in the study. The research team found that the single-family approach was largely applicable to low-rise multifamily buildings. This applies to both the data collection and the prototype EUI analysis. Most of the occupied space is living units and falls under residential energy codes, and many characteristics use similar envelope construction and relatively straightforward mechanical systems and lighting. One of the most challenging aspects of this work was to build an effective spreadsheet-based data collection instrument that could allow efficient collection of both building plan and field data. The research team is of the view that other methods could be equally effective if the work is done carefully with diligent quality control. The primary findings for the work center around the thermal envelope and mechanical systems and lighting at the sites: For thermal envelope components, the majority of buildings met or were better than the prescriptive code.This suggests that building designers and builders are aware of code requirements. In some cases, surveyed buildings were designed to qualify for energy efficiency certification programs. These buildings made up at least 20% of sampled buildings in each state. Almost all buildings met mechanical system efficiency requirements (for both living units and common areas). In some cases, sites employed systems that were considerably more efficient than required by the applicable energy code. Dwelling units had a majority of high-efficacy lighting, often in excess of the state’s residential code requirements. While high-efficacy fixtures were also typical in common areas (corridors and stairwells), lighting power densities (LPDs) in these areas were sometimes higher than levels dictated by the applicable part of the state commercial energy code. The simulation models run on a series of low-rise multifamily prototypes, informed by a composite of the field data collected, calculated annual EUIs of between 20 and 50 kBtu/ft2-yr, with the range representing the effects of both building characteristics and building location (climate zone). A detailed process (based on simulations of prototype buildings) was used to estimate the amount of avoided energy use that would occur if 100% adherence to energy codes were attained. The results indicated modest savings are attainable for items such as window thermal performance and common area lighting. The result is overall only a modest potential for additional energy savings, averaging about 10% of EUI.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

The Santa Barbara Binary-disk Code Comparison

We have performed numerical calculations of a binary interacting with a gas disk, using 11 different numerical methods and a standard binary-disk setup. The goal of this study is to determine whether all codes agree on a numerically converged solution and to determine the necessary resolution for convergence and the number of binary orbits that must be computed to reach an agreed-upon relaxed state of the binary-disk system. We find that all codes can agree on a converged solution (depending on the diagnostic being measured). The zone spacing required for most codes to reach a converged measurement of the torques applied to the binary by the disk is roughly 1% of the binary separation in the vicinity of the binary components. For our disk model to reach a relaxed state, codes must be run for at least 200 binary orbits, corresponding to about a viscous time for our parameters, 0.2(a 2 Ω B /v) is the kinematic viscosity. The largest discrepancies between codes resulted from the dimensionality of the setup (3D vs. 2D disks). We find good agreement in the total torque on the binary between codes, although the partition of this torque between the gravitational torque, orbital accretion torque, and spin accretion torque depends sensitively on the sink prescriptions employed. In agreement with previous studies, we find a modest difference in torques and accretion variability between 2D and 3D disk models. We find cavity precession rates to be appreciably faster in 3D than in 2D.

79 ASTRONOMY AND ASTROPHYSICS↗