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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 415 records · Page 23
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Understanding the Role of Order in Y‐Series Non‐Fullerene Solar Cells to Realize High Open‐Circuit Voltages

Abstract Non‐fullerene acceptors (NFAs) as used in state‐of‐the‐art organic solar cells feature highly crystalline layers that go along with low energetic disorder. Here, the crucial role of energetic disorder in blends of the donor polymer PM6 with two Y‐series NFAs, Y6, and N4 is studied. By performing temperature‐dependent charge transport and recombination studies, a consistent picture of the shape of the density of state distributions for free charges in the two blends is developed, allowing an analytical description of the dependence of the open‐circuit voltage V OC on temperature and illumination intensity. Disorder is found to influence the value of the V OC at room temperature, but also its progression with temperature. Here, the PM6:Y6 blend benefits substantially from its narrower state distributions. The analysis also shows that the energy of the equilibrated free charge population is well below the energy of the NFA singlet excitons for both blends and possibly below the energy of the populated charge transfer manifold, indicating a down‐hill driving force for free charge formation. It is concluded that energetic disorder of charge‐separated states has to be considered in the analysis of the photovoltaic properties, even for the more ordered PM6:Y6 blend.

36 MATERIALS SCIENCE↗
DOE OSTI2026

A Fluorescence‐Based Transient Expression Assay for the Analysis of Upstream Open Reading Frames in Plants

Upstream open reading frames (uORFs) are regulatory elements present in the 5′ leaders of mRNA that can significantly impact downstream gene expression in eukaryotes. In crop engineering, editing of uORFs can provide an avenue to upregulate expression of native genes without the need to add persistent transgenic copies. Even with genome-wide methods to identify translated uORFs such as ribosome profiling, their functional characterization depends on validation through reporter gene assays and mutagenesis studies. Current screening methods for plants use luciferases or protoplasts to measure differential gene expression between wild-type and mutated transcript leaders, which requires tissue processing and/or substrate addition. Here, we present a time- and cost-efficient alternative to investigate transcript leaders by co-expression of two fluorescent proteins in Nicotiana benthamiana leaf tissue and test our assay on genes involved in photoprotection, editing of which could provide a pathway to increase CO 2 assimilation during sun–shade transitions.

Nicotiana benthamiana↗
DOE OSTI2020

Quantum embedding for material chemistry based on domain separation and open subsystems

Our perspective considers two theories we recently proposed to perform quantum embedding calculations for chemical systems: domain-separated density functional theory (DSDFT) and locally coupled open subsystems (LCOS). The development includes both the fundamentals of each theory as well as potential applications, some technical aspects, and related challenges. DS-DFT is suited to study intramolecular effects, where one can apply a high level of theory (based on DFT or wave function theory) to a region of interest inside a molecule or solid, and lower level theory elsewhere, with smooth switching between the regions. LCOS, in contrast, is a fragment-based embedding which offers computational advantages to study intermolecular behavior such as electron hopping, spin-environment interaction, and charge transfer excitations. Yet, both theories can exchange roles when appropriate. In addition, these theories allow for control of computational scaling of their algorithms. We investigate paths to determine the charge-transfer operator used in LCOS, and suggest an auxiliary energy minimization that can provide a practical estimate to this operator. We also briefly discuss how to implement density fitting techniques in domain separation, and how domain separation can be used for pure wavefunction-based embedding.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2023

High-throughput mass spectrometry analysis using immediate drop-on-demand technology coupled with an open port sampling interface

Rationale: The sampling throughput of immediate drop-on-demand technology (I.DOT) coupled with an open port sampling interface (OPSI) is limited by software communication. To enable much-needed high-throughput mass spectrometry (MS) analysis capabilities, a novel software was developed that allows for flexible sample selection from a 96-well plate and for maximized analysis throughput using I.DOT/OPSI-MS coupling. Methods: Wells of a 96-well I.DOT plate were filled with propranolol solution and were used to test maximum sampling throughput strategies to minimize analysis time. Demonstration of chemical reaction monitoring was done using acid-catalyzed ring closure of 2,3-diaminonaphthalene (DAN) with nitrite to form 2,3-naphthotriazole (NAT). Analytes were detected in positive electrospray ionization mode using selected reaction monitoring. Results: A maximum throughput of 1.54 s/sample (7.41 min/96-well plate with three technical replicates) was achieved, and it was limited by the peak width of the MS signal resulting in an occasional slight overlap between the peaks. Further, relative standard deviation was 10 ± 1% with all tested sampling strategies. Chemical reaction monitoring of DAN to NAT using nitrite was successfully accomplished with 2 s/sample throughout showing almost complete transformation in 10 min with no signal overlap. Conclusions: This work illustrates the development of a noncontact, automated I.DOT/OPSI-MS system with improved throughput achieved through an optimized software interface. Its achievable analysis time and precision make it a viable approach for drug discovery and in situ reaction monitoring studies.

47 OTHER INSTRUMENTATION↗
DOE OSTI2020

End-to-End Physics Event Classification with CMS Open Data: Applying Image-Based Deep Learning to Detector Data for the Direct Classification of Collision Events at the LHC

This paper describes the construction of novel end-to-end image-based classifiers that directly leverage low-level simulated detector data to discriminate signal and background processes in pp collision events at the Large Hadron Collider at CERN. To better understand what end-to-end classifiers are capable of learning from the data and to address a number of associated challenges, we distinguish the decay of the standard model Higgs boson into two photons from its leading background sources using high-fidelity simulated CMS Open Data. We demonstrate the ability of end-to-end classifiers to learn from the angular distribution of the photons recorded as electromagnetic showers, their intrinsic shapes, and the energy of their constituent hits, even when the underlying particles are not fully resolved, delivering a clear advantage in such cases over purely kinematics-based classifiers.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Open data sets for assessing photovoltaic system reliability

Photovoltaic (PV) systems have become a cornerstone of renewable energy strategies, particularly due to the significant reduction in solar power costs over the past decade. However, the long-term reliability of PV installations presents a persistent challenge, requiring the development of advanced monitoring and predictive maintenance strategies. A wide range of data types is used to evaluate the health of PV systems, including environmental conditions, electrical performance, and inspection imagery. These data enable methodologies such as machine learning (ML) models for lifetime prediction and computer vision techniques for defect detection. However, the acquisition of high-quality and comprehensive data is difficult, particularly in terms of long-term consistency and data variety. Publicly available data sets serve as valuable resources for addressing these challenges, but they often suffer from fragmentation and are difficult to access. This paper presents a comprehensive review of existing open-source data sets related to PV degradation, analyzing their features, functionalities, and potential applications. We categorize these data sets based on the specific aspects of PV system information they cover, such as environmental conditions, operational monitoring, image inspection and module materials, and propose relevant tools and ML models for processing them. In addition, we propose practices for future data collection and usage, while also discussing potential directions in data-driven research. Our aim is to enhance data utilization and publication among researchers and industry professionals, promoting a deeper understanding of the role of data in enhancing the performance and durability of PV systems.

14 SOLAR ENERGY↗
DOE OSTI2025

A simplified CFD approach for modeling mass transport in catalytic open-cell foams

A simplified macroscopic CFD approach is presented to model mass transport including chemical reactions in washcoated open-cell foams. The foam is treated as a porous medium. Species conversion during chemical reactions is modeled using appropriate source terms based on reaction rate expressions and modified to account for the mass transport resistances occurring at the fluid-washcoat interfaces and within the washcoat layers. As example, the catalytic CO oxidation over platinum is studied. The simulation results show good agreement with experimental data from literature. A parametric study on washcoat parameters, such as thickness, tortuosity, porosity, and size, is carried out. Increasing the washcoat thickness from 5 to 100 µm or decreasing the tortuosity to porosity ratio from 5 to 20 decreases the CO conversion by 10 %. The proposed model is found to be reliable and has the advantage of lower computational cost, making it a suitable tool for foam-based catalytic reactor design.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Molecular weight growth by the phenyl + cyclopentadienyl reaction: Well-skipping, ring-opening, and dissociation

Radical-radical reactions contribute to molecular weight growth of polycyclic aromatic hydrocarbons (PAHs), but their role is not well understood. The phenyl (Ph, C 6 H 5 ) + cyclopentadienyl (C 5 H 5 ) reaction has not been studied but can serve as a surrogate reaction for many reactions of larger aryl-σ radicals with resonance-stabilized π-radicals. The adducts of these reactions easily lose an H atom to produce a new π-radical. Here, through a combination of dilute flash pyrolysis experiments, theory, and simulation, we find that for the title reaction, substantial Ph—C 5 H 4 + H is formed, dominantly by a well-skipping pathway, at conditions around 30 Torr and 1400 K. This radical is thermally stable at moderate temperatures but decomposes at higher temperatures following ring opening of the 5-member ring. Products corresponding to the loss of H, C 2 H 2 , and C 3 H 3 are observed experimentally. Calculation of the C 11 H 9 potential energy surface affirms that these are expected decomposition products and reveals multiple possible pathways.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Verification and validation of the open-source plasma fluid code: Zapdos

Zapdos is an open-source finite element plasma fluid solver based on the MOOSE multiphysics framework. This paper outlines Zapdos verification, benchmarking, and validation efforts for 1D and 2D RF capacitively coupled plasma discharge models for mid-range pressures (0.1 - 1 Torr). The verification process involved using the method of manufactured solutions to assess Zapdos spatial and temporal error convergence. L2 errors ranged from 10 -2 to 10 -4 , while the convergence’s slope were in agreement with the predicted slopes for the tested variable and time integration orders. The benchmarking process involved comparisons to previously results from the validated finite element code, LSODI. These works included 1D and 2D simulations for a range of plasma parameters (densities, temperatures, voltage, etc.). For the 1D cases, Zapdos and LSODI results were in very good agreement. In the 2D cases, variable behaviors matched, with slight discrepancies in peak values. The validation process involved comparisons to experimental works including electron density measurements by microwave interferometry and metastable density measurements by planar laser-induced fluorescence imaging. Results shown reasonable agreement at higher pressure, with results starting to diverge at low pressures. Furthermore, probable causes for this diverges are the limitation of the fluid assumption for plasmas at low pressure, or the need for more robust boundary conditions. Overall, Zapdos shown reasonable results for the verification, benchmarking, and validation efforts, and Zapdos can be downloaded at https://github.com/shannon-lab/zapdos.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

OpenSn: A massively parallel, open-source simulation environment for discrete ordinates radiation transport

OpenSn is an open-source, massively parallel deterministic radiation transport code for solving the discrete-ordinates ( S N ) form of the Boltzmann transport equation on unstructured, arbitrary polyhedral meshes. It supports high-fidelity simulations involving steady-state, eigenvalue, and adjoint problems for neutral particles (e.g., neutrons, photons, multi-particles), using the multigroup approximation in energy. OpenSn combines angular discretization via discrete ordinates with a discontinuous Galerkin finite element method (DGFEM) in space, enabling accurate resolution of transport physics on arbitrary polyhedral cells, included locally refined spatial grids. It includes multiple angular quadrature types, including locally refined angular quadratures. Written in modern C++ with a Python API, OpenSn runs efficiently on platforms ranging from laptops to supercomputers. The transport sweep algorithm is implemented using a task-based, directed-acyclic-graph (DAG) approach for each angle and supports asynchronous parallelism across thousands of MPI ranks. Group-set aggregation improves compute intensity, and synthetic acceleration techniques (e.g., diffusion synthetic acceleration, second-moment method) enhance solver convergence. OpenSn has been verified on reactor physics problems and demonstrated excellent weak and strong scaling performance on more than 32,768 processes, making it a versatile and robust platform for large-scale transport simulations in complex geometries.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Gaseous jet through an outward opening injector: Details of mixing characteristic and turbulence scales

Direct injection (DI) strategy of natural gas (NG) into internal combustion engines (ICE) has led to higher thermal efficiency and lower exhaust emissions. In order to thoroughly understand the most relevant phenomena affecting the performances of such engines, computational fluid dynamics (CFD) plays a key role as an accurate description of the jet evolution and interaction within the combustion chamber is required to that aim. Accurate description of high-pressure gaseous jets is rather challenging at high Mach numbers, as the injected gas is strongly under-expanded once in the ambient, giving room to shocks due to compressibility effects. Also the interaction between shock waves and mixing layers needs to be carefully represented with a multi-dimensional model, calling for substantial computational resources requirements. In this paper a numerical investigation of the behavior of a gaseous jet (Argon) through an outward opening injector has been carried out. A Large Eddy Simulation (LES) approach has been used in order to track the structures derived by the interaction of the injected fuel with the surrounding ambient. Although already good results were obtained using a Reynolds Averaged Navier-Stokes (RANS) approach, the adoption of LES is required to characterize more accurately the jet properties in terms of vortex structures and mixing effectiveness. Finally, the effect of the Nozzle Pressure Ratio (NPR) on the jet evolution has been highlighted in the paper, showing how a higher NPR would give a faster injection process, compromising however the homogeneity of the mixture.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2022

Evaluating wind speed and power forecasts for wind energy applications using an open-source and systematic validation framework

Building on the verification and validation work developed under the Second Wind Forecast Improvement Project, this work exhibits the value of a consistent procedure to evaluate wind power forecasts. We established an open-source Python code base tailored for wind speed and wind power forecast validation, WE-Validate. The code base can evaluate model forecasts with observations in a coherent manner. To demonstrate the systematic validation framework of WE-Validate, we designed and hosted a forecast evaluation benchmark exercise. We invited forecast providers in industry and academia to participate and submit forecasts for two case studies. We then evaluated the submissions with WE-Validate. Our findings suggest that ensemble means have reasonable skills in time series forecasting, whereas they are often inferior to single ensemble members in wind ramp forecasting. Adopting a voting scheme in ramp forecasting that allows ensemble members to detect ramps independently leads to satisfactory skill scores. Throughout this document, we also emphasize the importance of using statistically robust and resistant metrics as well as equitable skill scores in forecast evaluation.

17 WIND ENERGY↗
DOE OSTI2026

PyHydroGeophysX: An extensible open-source platform for integrating hydrological models with geophysical measurements

Hydrological models and geophysical measurements are widely used tools for understanding subsurface hydrological processes relevant to water resource management, yet they typically remain disconnected due to technical barriers. We present PyHydroGeophysX, an open-source Python platform bridging this gap by providing standardized interfaces between hydrological modeling software (MODFLOW, ParFlow) and geophysical simulation tools (PyGIMLi, SimPEG). The platform implements bidirectional workflows: translating hydrological outputs into simulated geophysical responses through petrophysical models, and extracting hydrological information from geophysical inversions. Key features include bidirectional workflow modules, configurable petrophysical models, time-lapse inversion with temporal regularization, parallel computing, and mesh utilities for property transfer between geophysical and hydrological grids. The modular architecture of PyHydroGeophysX enables researchers to incorporate additional models and methods, fostering broader adoption of integrated hydrogeophysical approaches. The software is freely available on GitHub and is intended for researchers and practitioners working at the intersection of hydrology and geophysics.

Hydrogeophysics↗
DOE OSTI2021

Topology and ground state control in open-shell donor-acceptor conjugated polymers

Donor-acceptor (DA) conjugated polymers (CPs) with narrow bandgaps and open-shell (diradical) character represent an emerging class of materials whose rich behavior emanates from their collective electronic properties and diminished electron pairing. However, the structural and electronic heterogeneities that define these materials complicate bandgap control at low energies and connections linking topology, exchange interactions, and (opto)electronic functionality remain nascent. To address these challenges, we demonstrate structurally rigid and strongly π-conjugated copolymers comprised of a solubilizing thiadiazoloquinoxaline acceptor and cyclopenta[2,1-b:3,4-b']dithiophene or dithieno[3,2-b:2',3'-d]thiophene donors. Atom-specific substitution modulates local aromatic character within the donor resulting in dramatic differences in structural, physicochemical, electronic, and magnetic properties of the polymers. These long-range π-mediated interactions facilitate control between low-spin aromatic and high-spin quinoidal forms. This work provides a strategy to understand the evolution of the electronic structure within DA CPs, control the ground state spin multiplicity, tune spin-spin interactions, and articulate the emergence of their novel properties.

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

Picoflow Liquid Chromatography–Mass Spectrometry for Ultrasensitive Bottom-Up Proteomics Using 2-μm-i.d. Open Tubular Columns

In many areas of applications key objectives of chemical separations and analysis are to minimize the sample quantity while maximizing the chemical information obtained. Increasing measurement sensitivity is especially critical for proteomics research, especially when processing trace samples and where multiple measurements are desired. A rich collection of technologies has been developed, but the resulting sensitivity remains insufficient for achieving in-depth coverage of proteomic samples as small as single cells. In this paper, we combine picoliter-scale liquid chromatography (picoLC) with mass spectrometry (MS) to address this issue. The picoLC employs 2-µm-i.d. open tubular column to reduce the sample input needed to greatly increase the sensitivity achieved using electrospray ionization (ESI) with MS. With this picoLC-MS system, we show that we can identify ~1000 proteins reliably using only 30 pg of tryptic peptides, representing a 10–100-fold sensitivity improvement compared with the state-of-the-art liquid chromatography (LC) or capillary electrophoresis (CE)-MS methods. PicoLC-MS extends the limit of separation science and is expected to be a powerful tool for single cell proteomics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Ring-Opening in the Actinide Cyclopropyl Complexes [Cp 3 U(2,2-Diphenylcyclopropyl)] n – ( n = 0, 1)

The reaction of [Cp 3 UCl] with in situ generated 1-lithium-2,2-dipenylcyclopropane results in the formation of [Cp 3 U(2,2-diphenylcyclopropyl)] (1) in good yield. Reduction of 1 with KC 8 , in the presence of 2.2.2-cryptand, results in the formation of a rare U(III) alkyl complex, [K(2.2.2-cryptand)][Cp 3 U(2,2-diphenylcyclopropyl)] (2). Thermolysis or photolysis of 1 for 10 d in toluene results in isomerization to the U(IV) η 1 -allyl complex, [Cp 3 U(η 1 -3,3-diphenylallyl)] (3). Moreover, photolysis of 2 in THF for 9 h at room temperature results in isomerization to the U(III) η 1 -allyl complex, [K(2,2,2-cryptand)][Cp 3 U(η 1 -3,3-diphenylallyl)] (4). Both 3 and 4 were fully characterized. Additionally, selective labeling of the C α positions of 1 and 2 with deuterium revealed that cyclopropyl ring-opening occurs via distal C–C bond cleavage via a hypothesized η 3 -allyl intermediate.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Aqueous Processed All-Polymer Solar Cells with High Open-Circuit Voltage Based on Low-Cost Thiophene–Quinoxaline Polymers

Eco-friendly solution processing and the low-cost synthesis of photoactive materials are important requirements for the commercialization of organic solar cells (OSCs). Although varieties of aqueous-soluble acceptors have been developed, the availability of aqueous-processable polymer donors remains quite limited. In particular, the generally shallow highest occupied molecular orbital (HOMO) energy levels of existing polymer donors limit further increases in the power conversion efficiency (PCE). Here, we design and synthesize two water/alcohol-processable polymer donors, poly[(thiophene-2,5-diyl)-alt-(2-((13-(2,5,8,11-tetraoxadodecyl)-2,5,8,11-tetraoxatetradecan-14-yl)oxy)-6,7-difluoroquinoxaline-5,8-diyl)] (P(Qx8O-T)) and poly[(selenophene-2,5-diyl)-alt-(2-((13-(2,5,8,11-tetraoxadodecyl)-2,5,8,11-tetraoxatetradecan-14-yl)oxy)-6,7-difluoroquinoxaline-5,8-diyl)] (P(Qx8O-Se)) with oligo(ethylene glycol) (OEG) side chains, having deep HOMO energy levels (~–5.4 eV). The synthesis of the polymers is achieved in a few synthetic and purification steps at reduced cost. The theoretical calculations uncover that the dielectric environmental variations are responsible for the observed band gap lowering in OEG-based polymers compared to their alkylated counterparts. Notably, the aqueous-processed all-polymer solar cells (aq-APSCs) based on P(Qx8O-T) and poly[(N,N'-bis(3-(2-(2-(2-methoxyethoxy)-ethoxy)ethoxy)-2-((2-(2-(2-methoxyethoxy)ethoxy)ethoxy)-methyl)propyl)naphthalene-1,4,5,8-bis(dicarboximide)-2,6-diyl)-alt-(2,5-thiophene)] (P(NDIDEG-T)) active layer exhibit a PCE of 2.27% and high open-circuit voltage (V OC ) approaching 0.8 V, which are among the highest values for aq-APSCs reported to date. This study provides important clues for the design of low-cost, aqueous-processable polymer donors and the fabrication of aqueous-processable OSCs with high V OC .

14 SOLAR ENERGY↗