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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Standards, dissemination, and best practices in systems biology

In this study, the reproducibility of scientific research is crucial to the success of the scientific method. Here, we review the current best practices when publishing mechanistic models in systems biology. We recommend, where possible, to use software engineering strategies such as testing, verification, validation, documentation, versioning, iterative development, and continuous integration. In addition, adhering to the Findable, Accessible, Interoperable, and Reusable modeling principles allows other scientists to collaborate and build off of each other’s work. Existing standards such as Systems Biology Markup Language, CellML, or Simulation Experiment Description Markup Language can greatly improve the likelihood that a published model is reproducible, especially if such models are deposited in well-established model repositories. Where models are published in executable programming languages, the source code and their data should be published as open-source in public code repositories together with any documentation and testing code. For complex models, we recommend container-based solutions where any software dependencies and the run-time context can be easily replicated.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

MFC 5.0: An exascale many-physics flow solver

Many problems of interest in engineering, medicine, and the fundamental sciences rely on high-fidelity flow simulation, making performant computational fluid dynamics solvers a mainstay of the open-source software community. Previous work MFC 3.0 was made a published, documented, and open-source solver via Bryngelson et al. Comp. Phys. Comm. (2021) with numerous physical features, numerical methods, and scalable infrastructure. MFC 5.0 is a significant update to MFC 3.0, featuring a broad set of well-established and novel physical models and numerical methods, as well as the introduction of GPU and APU (or superchip) acceleration. Here, we exhibit state-of-the-art performance and ideal scaling on the first two exascale supercomputers, OLCF Frontier and LLNL El Capitan. Combined with MFC’s single-accelerator performance, MFC achieves exascale computation in practice, and achieved the largest-to-date public CFD simulation at 200 trillion grid points as a 2025 ACM Gordon Bell Prize finalist. New physical features include the immersed boundary method, N-fluid phase change, Euler–Euler and Euler–Lagrange sub-grid bubble models, fluid-structure interaction, hypo- and hyper-elastic materials, chemically reacting flow, two-material surface tension, magnetohydrodynamics (MHD), and more. Numerical techniques now represent the current state-of-the-art, including general relaxation characteristic boundary conditions, WENO variants, Strang splitting for stiff sub-grid flow features, and low Mach number treatments. Weak scaling to tens of thousands of GPUs on OLCF Summit and Frontier and LLNL El Capitan achieves efficiencies within 5% of ideal to over 90% of their respective system sizes. Strong scaling results for a 16-times increase in device count show parallel efficiencies over 90% on OLCF Frontier. MFC’s software stack has undergone further improvements, including continuous integration, which ensures code resilience and correctness through over 300 regression tests; metaprogramming, which reduces code length while maintaining performance portability; and code generation for computing chemical reactions

Computational fluid dynamics↗
DOE OSTI2024

Software stewardship and advancement of a high-performance computing scientific application: QMCPACK

Here, we provide an overview of the software engineering efforts and their impact in QMCPACK, a production-level ab-initio Quantum Monte Carlo open-source code targeting high-performance computing (HPC) systems. Aspects included are: (i) strategic expansion of continuous integration (CI) targeting CPUs, using GitHub Actions own runners, and NVIDIA and AMD GPUs used in pre-exascale systems, (ii) incremental reduction of memory leaks using sanitizers, (iii) incorporation of Docker containers for CI and reproducibility, and (iv) refactoring efforts to improve maintainability, testing coverage, and memory lifetime management. We quantify the value of these improvements by providing metrics to illustrate the shift towards a predictive, rather than reactive, maintenance approach. Our goal, in documenting the impact of these efforts on QMCPACK, is to contribute to the body of knowledge on the importance of research software engineering (RSE) for the stewardship and advancement of community HPC codes to enable scientific discovery at scale.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Parallel Fokker–Planck-DSMC algorithm for rarefied gas flow simulation in complex domains at all Knudsen numbers

A major challenge for the conventional Direct Simulation Monte Carlo (DSMC) technique lies in the fact that its computational cost becomes prohibitive in the near continuum regime, where the Knudsen number (Kn)—characterizing the degree of rarefaction—becomes small. In contrast, the Fokker–Planck (FP) based particle Monte Carlo scheme allows for computationally efficient simulations of rarefied gas flows in the low and intermediate Kn regime. The Fokker–Planck collision operator—instead of performing binary collisions employed by the DSMC method—integrates continuous stochastic processes for the phase space evolution in time. This allows for time step and grid cell sizes larger than the respective collisional scales required by DSMC. Dynamically switching between the FP and the DSMC collision operators in each computational cell is the basis of the combined FP-DSMC method, which has been proven successful in simulating flows covering the whole Kn range. Until recently, this algorithm had only been applied to two-dimensional test cases. In this contribution, we present the first general purpose implementation of the combined FP-DSMC method. Utilizing both shared- and distributed-memory parallelization, this implementation provides the capability for simulations involving many particles and complex geometries by exploiting state of the art computer cluster technologies.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

HARD: A performance portable radiation hydrodynamics code based on FleCSI framework

Hydrodynamics And Radiation Diffusion (HARD) is an open-source application for high-performance simulations of compressible hydrodynamics with radiation-diffusion coupling. Built on the FleCSI (Bergen et al., 2021 [1]) (Flexible Computational Science Infrastructure) framework, HARD expresses its computational units as tasks whose execution can be orchestrated by multiple back-end runtimes, including Legion (Bauer et al., 2012 [2]), MPI (Forum, 1994 [3]), and HPX (Kaiser et al., 2020 [4]). Node-level parallelism is handled through Kokkos (Edwards et al., 2014 [5]), providing a single-source, portable code base that runs efficiently on laptops, small homogeneous clusters, and the largest heterogeneous supercomputers currently available. To ensure scientific reliability, HARD includes a regression test suite that automatically reproduces canonical verification problems such as the Sod and LeBlanc shock tubes, and the Sedov blast wave, comparing numerical solutions against known analytical results. The project is distributed under an OSI-approved license, hosted on GitHub, and accompanied by reproducible build scripts and continuous integration workflows. This combination of performance portability, verification infrastructure, and community-focused development makes HARD a sustainable platform for advancing radiation hydrodynamics research across multiple domains.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Large Uptake of Atmospheric OCS Observed at a Moist Old Growth Forest: Controls and Implications for Carbon Cycle Applications

Diurnal and vertical patterns of carbonyl sulfide (OCS) and CO 2 mixing ratios above and within a 60–m–tall old–growth temperate forest are presented. Canopy air from four different heights was sampled in situ using a continuous integrated cavity output spectroscopy analyzer during August–September 2014. Measurements revealed large vertical gradients in OCS, from which we inferred ecosystem fluxes. The diurnal cycle of OCS mixing ratios at all heights exhibited a typical pattern characterized by nighttime drawdown, an early morning minimum, and a maximum of OCS around midday. Daytime increase in the upper canopy is attributed to entrainment of planetary boundary layer air into the canopy. The ecosystem was found to be a large daytime sink of OCS (mean maximum daytime flux ~ –75 pmol · m –2 · s –1 ). Mean leaf relative uptake (concentration normalized uptake of OCS flux to CO2 uptake) was found to be 6.9. We discuss this high leaf relative uptake in the context of the presence and distribution of epiphytes at the site. While epiphytic uptake of OCS has been studied before, we show for the first time that this may contribute significantly to ecosystem fluxes under humid or moist conditions. We test this theory using a chamber experiment measuring epiphytic fluxes for two species of lichen and one moss species (in situ and in a laboratory). Lastly, we suggest that the role of epiphytes should be explicitly considered when using OCS as a tracer of ecosystem–scale photosynthesis in forest ecosystems with abundant epiphytic cover and biomass.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

High entropy powering green energy: hydrogen, batteries, electronics, and catalysis

A reformation in energy is underway to replace fossil fuels with renewable sources, driven by the development of new, robust, and multi-functional materials. High-entropy materials (HEMs) have emerged as promising candidates for various green energy applications, having unusual chemistries that give rise to remarkable functionalities. This review examines recent innovations in HEMs, focusing on hydrogen generation/storage, fuel cells, batteries, semiconductors/electronics, and catalysis—where HEMs have demonstrated the ability to outperform state-of-the-art materials. We present new master plots that illustrate the superior performance of HEMs compared to conventional systems for hydrogen generation/storage and heat-to-electricity conversion. We highlight the role of computational methods, such as density functional theory and machine learning, in accelerating the discovery and optimization of HEMs. The review also presents current challenges and proposes future directions for the field. We emphasize the need for continued integration of modeling, data, and experiments to investigate and leverage the underlying mechanisms of the HEMs that are powering progress in sustainable energy.

batteries↗
DOE OSTI2019

Synthesis, optical imaging, and absorption spectroscopy data for 179072 metal oxides

Abstract Optical absorption spectroscopy is an important materials characterization for applications such as solar energy generation. This data descriptor describes the to date (Dec 2018) largest publicly available curated materials science dataset for near infrared to near UV (UV-Vis) light absorbance, composition and processing properties of metal oxides. By supplying the complete synthesis and processing history of each of the 179072 samples from 99965 unique compositions we believe the dataset will enable the community to develop predictive models for materials, such as prediction of optical properties based on composition and processing, and ultimately serve as a benchmark dataset for continued integration of machine learning in materials science. The dataset is also a resource for identifying materials composition and synthesis to attain specific optical properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2010

Higher charges and regularized quantum trace identities in su(1,1) Landau-Lifshitz model

We solve the operator ordering problem for the quantum continuous integrable su(1,1) Landau-Lifshitz model, and give a prescription to obtain the quantum trace identities, and the spectrum for the higher-order local charges. We also show that this method, based on operator regularization and renormalization, which guarantees quantum integrability, as well as the construction of self-adjoint extensions, can be used as an alternative to the discretization procedure, and unlike the latter, is based only on integrable representations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Status of the development and testing of in-vessel and ECH-protection components for the ITER low-field side reflectometer

The ITER Low-Field Side Reflectometer (LFSR) is a critical diagnostic system designed to measure edge electron density profiles, fluctuations, and plasma rotation in ITER. This paper presents the latest developments in the design, testing, and validation of key in-vessel and Electron Cyclotron Heating (ECH) protection components. The LFSR antenna array has been optimized to provide robust coverage over expected plasma vertical displacements and a Doppler measurement for plasma rotation. Further, a comprehensive assessment of a 170-GHz diffraction grating and a novel stray-ECH power monitor demonstrates effectiveness in mitigating the impact of stray ECH power on sensitive microwave electronics. Additionally, an advancement in anti-reflective technology for millimeter waves significantly improves transmission of LFSR's vacuum window while meeting ITER's stringent safety and operational requirements. These results support the continued integration of LFSR into ITER, ensuring its diagnostic capabilities remain resilient under reactor-relevant conditions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

Modernising ATLAS Software Build Infrastructure

In the last year ATLAS has radically updated its software development infrastructure hugely reducing the complexity of building releases and greatly improving build speed, flexibility and code testing. The first step in this transition was the adoption of CMake as the software build system over the older CMT. This required the development of an automated translation from the old system to the new, followed by extensive testing and improvements. This resulted in a far more standard build process that was married to the method of building ATLAS software as a series of 12 separate projects from Subversion. We then proceeded with a migration of the code base from Subversion to Git. As the Subversion repository had been structured to manage each package more or less independently there was no simple mapping that could be used to manage the migration into Git. Instead a specialist set of scripts that captured the software changes across official software releases was developed. With some clean up of the repository and the policy of only migrating packages in production releases, we managed to reduce the repository size from 62 GiB to 220 MiB. After moving to Git we took the opportunity to introduce continuous integration so that now each code change from developers is built and tested before being approved. With both CMake and Git in place we also dramatically simplified the build management of ATLAS software. Many heavyweight homegrown tools were dropped and the build procedure was reduced to a single bootstrap of some external packages, followed by a full build of the rest of the stack. This has reduced the time for a build by a factor of 2. It is now easy to build ATLAS software, freeing developers to test compile intrusive changes or new platform ports with ease. We have also developed a system to build lightweight ATLAS releases, for simulation, analysis or physics derivations which can be built from the same branch.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

Software management for the NO ν A Experiment

The NO$\nu$A software (NO$\nu$ASoft) is written in C++, and built on the Fermilab Computing Division's art framework that uses ROOT analysis software. NO$\nu$ASoft makes use of more than 50 external software packages, is developed by more than 50 developers and is used by more than 100 physicists from over 30 universities and laboratories in 3 continents. The software builds are handled by Fermilab's custom version of Software Release Tools (SRT), a UNIX based software management system for large, collaborative projects that is used by several experiments at Fermilab. The system provides software version control with SVN configured in a client-server mode and is based on the code originally developed by the BaBar collaboration. In this paper, we present efforts towards distributing the NO$\nu$A software via the CernVM File System distributed file system. Here, we will also describe our recent work to use a CMake build system and Jenkins, the open source continuous integration system, for NOASoft.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

Optimizing CMS build infrastructure via Apache Mesos

The Offline Software of the CMS Experiment at the Large Hadron Collider (LHC) at CERN consists of 6M lines of in-house code, developed over a decade by nearly 1000 physicists, as well as a comparable amount of general use open-source code. A critical ingredient to the success of the construction and early operation of the WLCG was the convergence, around the year 2000, on the use of a homogeneous environment of commodity x86-64 processors and Linux.Apache Mesos is a cluster manager that provides efficient resource isolation and sharing across distributed applications, or frameworks. It can run Hadoop, Jenkins, Spark, Aurora, and other applications on a dynamically shared pool of nodes. Lastly, we present how we migrated our continuous integration system to schedule jobs on a relatively small Apache Mesos enabled cluster and how this resulted in better resource usage, higher peak performance and lower latency thanks to the dynamic scheduling capabilities of Mesos.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Multiphysics modelling in PyLith: poroelasticity

SUMMARY PyLith, a community, open-source code for modelling quasi-static and dynamic crustal deformation with an emphasis on earthquake faulting, has recently been updated with a flexible multiphysics implementation. We demonstrate the versatility of the multiphysics implementation by extending the code to model fully coupled continuum poromechanics. We verify the newly incorporated physics using standard benchmarks for a porous medium saturated with a slightly compressible fluid. The benchmarks include the 1-D consolidation problem as outlined by Terzaghi, Mandel’s problem for the 2-D case, and Cryer’s problem for the 3-D case. All three benchmarks have been added to the PyLith continuous integration test suite. We compare the closed form analytical solution for each benchmark against solutions generated by our updated code, and lastly, demonstrate that the poroelastic material formulation may be used alongside the existing fault implementation in PyLith.

Geochemistry & Geophysics↗
DOE OSTI2023

Analytic continuation of the relativistic three-particle scattering amplitudes

We investigate the relativistic scattering of three identical scalar bosons interacting via pair-wise interactions. Extending techniques from the nonrelativistic three-body scattering theory, we provide a detailed and general prescription for solving and analytically continuing integral equations describing the three-body reactions. We use these techniques to study a system with zero angular momenta described by a single scattering length leading to a bound state in a two-body subchannel. We obtain bound-state-particle and three-particle amplitudes in the previously unexplored kinematical regime; in particular, for real energies below elastic thresholds and complex energies in the physical and unphysical Riemann sheets. We extract positions of three-particle bound-states that agree with previous finite-volume studies, providing further evidence for the consistency of the relativistic finite-volume three-body quantization conditions. We also determine previously unobserved virtual bound states in this theory. Lastly, we find numerical evidence of the breakdown of the two-body finite-volume formalism in the vicinity of the left-hand cuts and argue for the generalization of the existing formalism.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Energy-Storage Fed Smart Inverters for Mitigation of Voltage Fluctuations in Islanded Microgrids

The continuous integration of intermittent low-carbon energy resources makes islanded microgrids vulnerable to voltage fluctuations. Besides, different dynamic response of synchronous-based and inverter-based distributed generation (DG) units can result in an instantaneous power imbalance between supply and demand during transients. As a result, the ac-bus voltage of microgrid starts oscillating which might have severe consequences such as blackouts. This paper modifies the conventional control scheme of battery energy storage systems (BESSs) to participate in improving the dynamic behavior of islanded microgrids by mitigating the voltage fluctuations. A piecewise linear-elliptic (PLE) droop is proposed and employed in BESS to achieve an enhanced voltage profile by injecting/absorbing reactive power during transients. In this way, the conventional inverter implemented in BESS turns into a smart inverter to cope with fast transients. Using the proposed approach in this paper, any linear droop curve with a specified coefficient can be replaced by a PLE droop curve. Compared with linear droop, an enhanced dynamic response is achieved by utilizing the proposed PLE droop. Case study results are presented using PSCAD/EMTDC to demonstrate the superiority of the proposed approach in improving the dynamic behavior of islanded microgrids.

Pilehvar, Mohsen S.↗
DOE OSTI2020

Optimal Energy Storage Schedules for Load Leveling and Ramp Rate Control in Distribution Systems

Continued integration of distributed energy resources (DERs) into the grid, such as solar PVs, at a large-scale, contributes into the famous Duck Curve. New DER management algorithms are therefore deemed necessary to alleviate rapid variations within net load profiles of distribution systems. Herein this paper proposes a process to determine the optimal energy storage schedules for leveling the distribution circuit feederhead net load. A series of sensitivity analyses shows how the proposed method can be used to determine the optimal energy storage schedules with different capacities, state of charge requirements, and net load ramp rate limitations.

25 ENERGY STORAGE↗
DOE OSTI2023

New Developments and Capabilities Within WEC-Sim

WEC-Sim is an open-source software for simulating wave energy converters and has been actively developed and applied since its initial release in 2014 to simulate a wide variety of device archetypes. WEC-Sim is developed jointly by the National Renewable Energy Laboratory and Sandia National Laboratories within the MATLAB/SIMULINK environment. A general wave-to-wire model begins with a deployment site resource characterization, which is used to complete the hydrodynamic simulation of wave energy converters (WEC), with the power generation profile imported to a grid simulator to understand the influence on the local electrical network. While modeling the entire wave-to-wire is difficult and encompasses multiple time scales and physics, WEC-Sim is focused on the hydrodynamics simulation to predict, analyze, and optimize WEC dynamics and power performance. WEC-Sim simulations are performed in the time domain based on the radiation and diffraction method using hydrodynamics coefficients derived from boundary element method (BEM)-based frequency-domain potential flow solvers (e.g., WAMIT, NEMOH, Capytaine, or ANSYS-AQWA). With this level of modeling fidelity, WEC-Sim can handle floating body hydrodynamics, mechanical and electrical power generation methods, advanced control implementation, mooring systems, and other unique applications such as desalination. Additional WEC-Sim functionalities include pre-built Simulink blocks and MATLAB scripts that can simulate a wide range of floating systems and the corresponding auxiliary subsystems. The developers of WEC-Sim continue to release new versions of the software, at least annually, with the latest release in September 2022. These releases include bug fixes, updates to software documentation, as well as new features to expand WEC-Sim's capabilities to model a wide range of WEC concepts. This publication will highlight the new features added to WEC-Sim between versions 4.1.0 to 5.0.1, which spans a 2-year period from June 2020 to September 2022. New features described here include topics such as continuous integration checks, revised Morison Element and nonlinear hydro implementations, run directly from Simulink (required for hardware-in-the-loop execution), BEMIO updates to import Capytaine BEM hydrodynamics, addition of cable blocks, and new wave visualization features.

TIDAL AND WAVE POWER↗