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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 1,099 records · Page 61
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Nanomorphology of eco-friendly colloidal inks, relating non-fullerene acceptor surface energy to structure formation

Nanoengineered, eco-friendly, solution-processable electroactive materials are in demand for the growing field of printed electronics, and these material requirements can be achieved by the development of waterborne colloidal dispersions. Functionality in these composite materials can be tuned by thermodynamically modifying the material nanomorphology, often by creation of kinetically stabilized aqueous nanoparticle dispersions. In this work we demonstrate that the internal structure of organic nanoparticles is controlled by the surface energy difference between the polymeric donor material and the non-fullerene acceptor (NFA) material. Nanoparticles of the following donor–acceptor combinations, suitable for printed organic photovoltaics, have been synthesized: TQ1:N2200, TQ1:PNDIT10, P3HT:N2200, P3HT:o-IDTBR and P3HT:eh-IDTBR. Advanced synchrotron-based X-ray spectroscopy and microscopy are used to correlate the formation of core–shell nanoparticle morphology to the material surface energy. We subsequently present a viable avenue for customizing the blended nanoparticle structure into (i) core–shell, (ii) molecularly intermixed, or (iii) inverted shell–core structures. Our results showed that TQ1:PNDIT10 and P3HT:o-IDTBR nanoparticles were comprised of a donor-rich shell and an NFA-rich core, however, interestingly we show a reversal to the inverse NFA shell/donor core structure for TQ1:N2200, P3HT:N2200 and P3HT:eh-IDTBR nanoparticles, driven by the low surface energy of N2200 (23.7 mJ m –2 ) and eh-IDTBR (18.3 mJ m –2 ). This article is the first report of a flipped nanoparticle core–shell morphology comprising an NFA-rich shell for the miniemulsion synthesis route. The composition of the shells and cores was able to be controlled by the differential mismatch in the surface energy of the donor and acceptor materials, with ΔG surface > 0, ΔG surface = 0, and ΔG surface < 0 for acceptor core–donor shell, molecularly intermixed, and acceptor shell–donor core, respectively. Accordingly, we introduce an entirely overlooked new figure of merit (FoM) for customizing nanoparticulate colloidal inks: tunable surface energy of non-fullerene-based semiconductors. Finally, the establishment of this FoM opens up electroactive material design to a wide range of functional printing applications with varying device and ink structure requirements, thereby reshaping the nanoengineering toolkit for waterborne colloidal dispersions and hence printed electronics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Low-cost calculation and analysis of 2D IR spectra of model diiron trinitrosyl complexes in the NO stretch region with vibrational perturbation theory

Two-dimensional infrared spectroscopy offers unique capabilities for probing vibrational coupling in complex metal–ligand systems. In this paper, we combine two-dimensional infrared spectroscopy with vibrational perturbation theory to investigate vibrational coupling in a diiron trinitrosyl complex across three stable redox states. Although these systems are challenging for electronic structure methods, we demonstrate that key features of experimental 2D IR spectra can be accurately reproduced using reduced-dimensional anharmonic calculations with a small harmonic frequency scaling. Analysis reveals that N–O stretching modes maintain high locality across all redox states, with coupling patterns that directly reflect variations in Fe–N bond strength. Using curvilinear coordinate analysis, we demonstrate these differences result from systematic changes in cubic anharmonic force constants rather than mode delocalization. Our results establish N–O stretches as sensitive probes of metal–ligand bonding strength, expanding the toolkit for studying biologically relevant nitrosyl complexes.

Moran, Hayden A. [Texas A&M University, College St↗
DOE OSTI2025

Quantitative insights for diagnosing performance bottlenecks in lithium–sulfur batteries

Lithium–sulfur (Li–S) batteries hold significant promise for electric vehicles and aviation due to their high energy density and cost-effectiveness. However, understanding the root causes of performance degradation remains a formidable challenge, as the interplay of multiple factors obscures key failure mechanisms. A major limitation has been the inability to quantify soluble sulfur species within practical detection limits accurately and to correlate electrochemical processes with associated physical inventory changes. Here, we introduce the high-performance liquid chromatography-ultraviolet spectroscopy and gas chromatography sequential characterization (HUGS) toolkit, capable of precisely quantifying seven distinct sulfur and polysulfide species at concentrations as low as 40 ppb. HUGS has been successfully applied to practical coin and pouch cells without requiring cell modification. Furthermore, our self-developed software, Dr HUGS, enhanced the data analysis speed by over 30 times, enabling multi-source data integration and delivering comprehensive analysis results within minutes. Using HUGS, we identify significant capacity losses from inactive lithium and sulfur during initial cycles and sulfide-rich solid–electrolyte interphase (SEI) formation on the anode during later cycles. Notably, our findings reveal that soluble polysulfides have minimal contributions to capacity loss, challenging long-standing assumptions. Moreover, HUGS demonstrates that constant-pressure setups in Li–S pouch cells improve compositional uniformity compared to constant-gap configurations. For sulfurized polyacrylonitrile (SPAN) cathodes, unique issues such as non-sulfide SEI formation and lithium pulverization are observed, which can be mitigated through localized high-concentration electrolytes to enhance lithium inventory retention. By enabling precise quantification of critical inventory components, HUGS provides transformative insights into failure mechanisms across various electrolytes and cathode chemistries, guiding rational design strategies for next-generation energy storage systems.

25 ENERGY STORAGE↗
DOE OSTI2015

Reminiscing about 15 years of interoperability efforts

Over the past fifteen years, our perspective on tackling information interoperability problems for web-based scholarship has evolved significantly. In this opinion piece, we look back at three efforts that we have been involved in that aptly illustrate this evolution: OAI-PMH, OAI-ORE, and Memento. Understanding that no interoperability specification is neutral, we attempt to characterize the perspectives and technical toolkits that provided the basis for these endeavors. With that regard, we consider repository-centric and web-centric interoperability perspectives, and the use of a Linked Data or a REST/HATEAOS technology stack, respectively. In addition, we lament the lack of interoperability across nodes that play a role in web-based scholarship, but end on a constructive note with some ideas regarding a possible path forward.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
DOE OSTI2019

InP AAC for data compression applications

The authors propose a 2 × 2 asymmetric adiabatic coupler (AAC) indium phosphide (InP) photonic integrated circuit (PIC), suitable for tunable power applications such as all‐optical data processing. The device was idealised as the key building block in Haar transform network used for image compression, allowing to perform the necessary separate addition and subtraction of incoming input signals at its output ports. The tunable behaviour of the coupler was demonstrated experimentally for addition/subtraction and splitting (with experimental coupling ratios of 77:23/14:86 and 50:50, respectively) through phase control. The use of the developed InP PIC enables a low footprint structure design together with the high‐quality active components (lasers, photodetectors and phase modulators) of Fraunhofer Gesellschaft Heinrich Hertz Institute design toolkit. The proposed study provides a full experimental characterisation of the AAC, exploring its tuning properties and enabling further usage in a plethora of applications in high processing computing and data communications.

Pinho, Cátia↗
DOE OSTI2021

Application of real‐time nonlinear model predictive control for wave energy conversion

Abstract This article presents an approach to implement a Nonlinear Model Predictive Controller (NMPC) in real‐time with a non‐standard cost index. The proposed technique's applications are presented to maximize the energy produced by a Wave Energy Converter (WEC) when the cost index is a non‐quadratic piecewise discontinuous functional of some design variables. The presented framework is based on pseudo‐quadratisation and weight scheduling, which is implemented using the ACADO toolkit for MATLAB/Simulink. The proposed strategy features code generation and deployment on the real‐time target machines for industrial applications. The simulations and experiments confirm the success of the proposed approach in achieving the feasible operation of the NMPC and an optimal power capture by the wave energy converters.

16 TIDAL AND WAVE POWER↗
DOE OSTI2020

Third-party transfers in WLCG using HTTP

Since its earliest days, the Worldwide LHC Computational Grid (WLCG) has relied on GridFTP to transfer data between sites. The announcement that Globus is dropping support of its open source Globus Toolkit (GT), which forms the basis for several FTP client and servers, has created an opportunity to reevaluate the use of FTP. HTTP-TPC, an extension to HTTP compatible with WebDAV, has arisen as a strong contender for an alternative approach.In this paper, we describe the HTTP-TPC protocol itself, along with the current status of its support in different implementations, and the interoperability testing done within the WLCG DOMA working group’s TPC activity. This protocol also provides the first real use-case for token-based authorisation for this community. We will demonstrate the benefits of such authorisation by showing how it allows HTTP-TPC to support new technologies (such as OAuth, OpenID Connect, Macaroons and SciTokens) without changing the protocol. We will also discuss the next steps for HTTP-TPC and the plans to use the protocol for WLCG transfers.

Bockelman, Brian↗
DOE OSTI2020

SpackDev: Multi-Package Development with Spack

High Energy Physics (HEP) software environments often involve ~ hundreds of external packages and libraries, and similar numbers of experiment-specific, science-critical packages—many under continuous development. Managing coherent releases of the external software stack is challenging enough, but managing the highly-collaborative—and distributed—development of a large body of code against such a stack adds even more complexity and room for error. Spack is a popular Python-based package management tool with a specific focus on the needs of High Performance Computing (HPC) systems and system administrators whose strength is orchestrating the discrete download, build, testing, and installation of pre-packaged or tagged third-party software against similarly stable dependencies. As such it is becoming increasingly popular within HEP as that community makes increasing use of HPC facilities, and as efforts to develop future HPC systems utilize Spack to provide scientific software on those platforms. SpackDev is a system to facilitate the simultaneous development of interconnected sets of packages. Intended to handle packages without restriction to one internal build system, SpackDev is integrated with Spack as a command extension in order to leverage features such as dependency calculations and build system configuration, and is generally applicable outside HEP. We describe SpackDev’s features and development over the last two years, initial experience using SpackDev in the context of the LArSoft liquid argon detector toolkit, and work remaining before it can be considered a fully-functional multi-package build system for HEP experiments utilizing Spack.

Green, Chris↗
DOE OSTI2021

Development of a Fast-Spectrum Self-Powered Neutron Detector for Molten Salt Experiments in the Versatile Test Reactor

The self-powered neutron detector (SPND) is a widely used flux monitor in thermal nuclear reactors. Although this is a mature technology, the current state of the art is tuned for a thermal neutron spectrum, so many of the devices currently in use lack sensitivity to fast neutrons. Because current in SPNDs is produced through nuclear reactions with the neutron flux inside a reactor, sensitivity in SPNDs is determined by the neutron cross section of the neutron-sensitive portion of the detector, termed the emitter. This neutron cross section drops by orders of magnitude between thermal and fast neutron energies for many emitters in currently used SPNDs, with a corresponding drop in current from the detector. This paper discusses efforts to develop a fast-spectrum self-powered neutron detector (FS-SPND) that is sensitive to neutrons with energies ranging from 0.025 eV up to 1 MeV. An in-depth analysis of Evaluated Nuclear Data File (ENDF)/B-VII.1 neutron-capture cross sections was performed, and four new materials were identified that are suitable emitter candidates for use in measuring fast neutrons. All four materials are stable mid-shell nuclei in the region between doubly magic 132Sn and 208Pb. Each candidate was simulated with the Geant4 Monte Carlo simulation toolkit to optimize overall detector efficiency.

Goetz, Callie↗
DOE OSTI2024

Migration to WebDAV in Belle II Experiment

The usage of WebDAV protocol has become more and more popular within the physics experiments using grid middleware in the last decade, and today it represents a valid alternative to the GridFTP currently supported at best-effort level after the retirement of Globus Toolkit. Belle II experiment established the adoption of WebDAV protocol as the main protocol for data access and third-party-copy transfers, without relying on Storage Resource Manager interface (SRM). The migration process, carried on with continuous and gradual steps, has required a large effort to guarantee a smooth transition maintaining the production infrastructure fully operational. In this contribution we show the transition process, the tool of support developed to monitor step by step the status of third-party-copy support with WebDAV protocol by storages of the collaboration tested in both case pull and push, the strategy adopted to configure DIRAC and the solutions put in place for the corner cases. Finally, we will present some statistics of utilization and we will analyse the achieved results.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

CaTS: Integration of Geant4 and Opticks

CaTS [6]is an advanced example that is part of Geant4 since version 11.0. It demonstrates the use of Opticks to offload the simulation of optical photons to GPUs. Opticks interfaces with the Geant4 toolkit to collect all the necessary information to generate and trace optical photons, re-implements the optical physics processes to be run on the GPU, and automatically translates the Geant4 geometry into a GPU appropriate format. To trace the photons, Opticks uses NVIDIA OptiX®. In this report, we describe CaTS and the integration of Opticks with Geant4. We demonstrate that the generation and tracing of optical photons represents an ideal application to be offloaded to GPUs, fully utilizing the high degree of available parallelism. In a typical liquid argon TPC simulation, a speedup of several hundred times is observed compared to an equivalent simulation using single threaded Geant4.

Wenzel, Hans↗
DOE OSTI2025

Packaging HEP Heterogeneous Mini-apps for Portable Benchmarking and Facility Evaluation on Modern HPCs

High Energy Physics (HEP) experiments are making increasing use of GPUs and GPU dominated High Performance Computer facilities. Both the software and hardware of these systems are rapidly evolving, creating challenges for experiments to make informed decisions as to where they wish to devote resources. In its first phase, the High Energy Physics Center for Computational Excellence (HEP-CCE) produced portable versions of a number of heterogeneous HEP mini-apps, such as p2r, FastCaloSim, Patatrack and the WireCell Toolkit, that exercise a broad range of GPU characteristics, enabling cross platform and facility benchmarking and evaluation. However, these miniapps still require a significant amount of manual intervention to deploy on a new facility. We present our work in developing turn-key deployments of these mini-apps, where by means of containerization and automated configuration and build techniques such as Spack, we are able to quickly test new hardware, software, environments and entire facilities with minimal user intervention, and then track performance metrics over time.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Application of sensitivity analysis in DYMOND/Dakota to fuel cycle transition scenarios

The ability to perform sensitivity analysis has been enabled for the nuclear fuel cycle simulator DYMOND through its coupling with the design and analysis toolkit Dakota. To test and demonstrate these new capabilities, a transition scenario and multi-parameter study were devised. The transition scenario represents a partial transition from the US nuclear fleet to a closed fuel cycle with small modular LWRs and fast reactors fueled by reprocessed used nuclear fuel. Four uncertain parameters in this transition were studied – start date of reprocessing, total reprocessing capacity, the nuclear energy demand growth, and the rate at which the fast reactors are deployed – with respect to their impact on four response metrics. The responses – total natural uranium consumed, maximum annual enrichment capacity required, total disposed mass, and total cost of the nuclear fuel cycle – were chosen based on measures known to be of interest in transition scenarios and to be significantly impacted by the varying parameters. Furthermore, analysis of this study was performed both from the direct sampling and through surrogate models developed in Dakota to calculate the global sensitivity measures Sobol’ indices. This example application of this new capability showed that the most consequential parameter to most metrics was the share of new build capacity that is fast reactors. However, for the cost metric, the scaling factor of the energy demand growth was significant and had synergistic behavior with the fast reactor new build share.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2016

Testing contamination source identification methods for water distribution networks

In the event of contamination in a water distribution network (WDN), source identification (SI) methods that analyze sensor data can be used to identify the source location(s). Knowledge of the source location and characteristics are important to inform contamination control and cleanup operations. Various SI strategies that have been developed by researchers differ in their underlying assumptions and solution techniques. The following manuscript presents a systematic procedure for testing and evaluating SI methods. The performance of these SI methods is affected by various factors including the size of WDN model, measurement error, modeling error, time and number of contaminant injections, and time and number of measurements. This paper includes test cases that vary these factors and evaluates three SI methods on the basis of accuracy and specificity. The tests are used to review and compare these different SI methods, highlighting their strengths in handling various identification scenarios. These SI methods and a testing framework that includes the test cases and analysis tools presented in this paper have been integrated into EPA’s Water Security Toolkit (WST), a suite of software tools to help researchers and others in the water industry evaluate and plan various response strategies in case of a contamination incident. Lastly, a set of recommendations are made for users to consider when working with different categories of SI methods.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

Quantifying the Mobility and Energy Benefits of Automated Mobility Districts Using Microscopic Traffic Simulation

Connected and automated vehicles (CAVs) are increasingly being discussed as the basis for shared mobility and on-demand services to replace privately owned vehicles. The rapid growth of transportation networking companies (TNCs) and their increasing investment in automated vehicle (AV) technologies attests to this. Combining the concepts of TNCs, with AV and on-demand transit services, the term 'automated mobility district' (AMD) describes a district-scale implementation of CAV technology to realize the full benefits of a shared, fully automated vehicle service within a confined region. This research effort provides a modeling architecture for AMDs along with a preliminary analysis to quantify the mobility and energy benefits of such districts. A customized open-source microscopic mobility simulation toolkit built on the simulation of urban mobility (SUMO) platform is implemented for AMD performance evaluation. Experimental scenarios are tested with different combinations of operational variables to provide insights on energy and mobility gains that can be realized in AMDs.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2013

A Thomson-type mass and energy spectrometer for characterizing ion energy distributions in a coaxial plasma gun operating in a gas-puff mode

Measurements of ion energy distribution are performed in the accelerated plasma of a coaxial electromagnetic plasma gun operating in a gas-puff mode at relatively low discharge energy (900 J) and discharge potential (4 kV). The measurements are made using a Thomson-type mass and energy spectrometer with a gated microchannel plate and phosphor screen as the ion sensor. The parabolic ion trajectories are captured from the sensor screen with an intensified charge-coupled detector camera. The spectrometer was designed and calibrated using the Geant4 toolkit, accounting for the effects on the ion trajectories of spatial non-uniformities in the spectrometer magnetic and electric fields. Results for hydrogen gas puffs indicate the existence of a class of accelerated protons with energies well above the coaxial discharge potential (up to 24 keV). The Thomson analyzer confirms the presence of impurities of copper and iron, also of relatively high energies, which are likely erosion or sputter products from plasma-electrode interactions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2013

Monte Carlo simulation for the transport beamline

In the framework of the ELIMED project, Monte Carlo (MC) simulations are widely used to study the physical transport of charged particles generated by laser-target interactions and to preliminarily evaluate fluence and dose distributions. An energy selection system and the experimental setup for the TARANIS laser facility in Belfast (UK) have been already simulated with the GEANT4 (GEometry ANd Tracking) MC toolkit. Preliminary results are reported here. Future developments are planned to implement a MC based 3D treatment planning in order to optimize shots number and dose delivery.

43 PARTICLE ACCELERATORS↗