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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 505 records · Page 28
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

On the Equilibrium Electrostatic Potential and Light-Induced Charge Redistribution in Halide Perovskite Structures

Lead halide perovskites are semiconductor materials which are employed as nonintentionally doped absorbers inserted between two selective carrier transport layers (SCTL), realizing a p-i-n or n-i-p heterojunction. In our study, we have developed and investigated a lateral device, based on methylammonium lead iodide (MAPbI3) in which the p-i-n heterojunction develops in the horizontal direction. Our research suggests that the effective doping level in the MAPbI3 film should be very low, below 1012 cm-3. Along the vertical direction, this doping level is not enough to screen the electric field of the buried heterojunction with the SCTL. The perovskite work function is therefore affected by the work function of the SCTL underneath. From drift-diffusion simulations, we show that intrinsic perovskite-SCTL structures develop mV range surface photovoltages (SPVs) under continuous illumination. However, perovskite-SCTL structures can develop SPVs of hundreds of mV, as confirmed by our measurements. We therefore analyzed the compatibility between low doping and low defect densities in the perovskite layer and such high SPV values using numerical modeling. It is shown that these high SPV values could originate from electronic processes due to large band offsets in the buried perovskite-SCTL heterojunctions, or at the SCTL-transparent conductive oxide (TCO) buried heterojunction. However, such electronic processes can hardly explain the long SPV persistence after switching off the illumination.

defects↗
DOE OSTI2025

CCQE-like $\nu_{e}$ Selection in SBND using Convolutional Visual Network

Neutrinos from the Booster Neutrino Beam (BNB) at Fermilab interact with argon in a Liquid Argon Time Projection Chamber (LArTPC) differently based on their flavour. By examining the particles produced in a charged-current interaction, both the interaction type and the neutrino flavour can be inferred. The Short Baseline Near Detector has the largest neutrino-argon cross section data to date, motivating in-depth studies of various cross-section channels and topologies. This project aims to select electron neutrino quasi-elastic-like (QE-like) interactions in SBND using Convolutional Visual Network (CVN) scores. The CVN is a neural network that processes visual information from an event and assigns scores corresponding to its likelihood of being each interaction type. An inclusive study of electron neutrino charged current interactions using CVN has already been conducted. This analysis aims to build on this study, further utilizing CVN scores to isolate electron neutrino QE-like interactions characterized by the presence of an electron and one or more protons ($N > 0$) in the final state. The project s goal is to contribute to the overall cross-section measurement efforts within the SBN program at Fermilab.

Breen, Genevieve [Mt. Holyoke Coll.]↗
DOE OSTI2023

Search for a light charged Higgs boson in t → H±b decays, with H± → cb, in the lepton+jets final state in proton-proton collisions at $\sqrt{s}$ = 13 TeV with the ATLAS detector

A search for a charged Higgs boson, H ± , produced in top-quark decays, t → H ± b, is presented. The search targets H ± decays into a bottom and a charm quark, H ± → cb. The analysis focuses on a selection enriched in top-quark pair production, where one top quark decays into a leptonically decaying W boson and a bottom quark, and the other top quark decays into a charged Higgs boson and a bottom quark. This topology leads to a lepton-plus-jets final state, characterised by an isolated electron or muon and at least four jets. The search exploits the high multiplicity of jets containing b-hadrons, and deploys a neural network classifier that uses the kinematic differences between the signal and the background. The search uses a dataset of proton-proton collisions collected at a centre-of-mass energy $\sqrt{s}$ = 13 TeV between 2015 and 2018 with the ATLAS detector at CERN’s Large Hadron Collider, amounting to an integrated luminosity of 139 fb -1 . Observed (expected) 95% confidence-level upper limits between 0.15% (0.09%) and 0.42% (0.25%) are derived for the product of branching fractions $\mathscr{B}$ (t → H ± b) × $\mathscr{B}$(H ± → cb) for charged Higgs boson masses between 60 and 160 GeV, assuming the SM production of the top-quark pairs.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Effects of stratification and charge cooling on combustion in a gasoline direct-injection compression ignition (GDCI) engine

With the development of low temperature engine combustion strategies, performance of gasoline-type fuels under compression ignition conditions has attracted extensive research interest. Meanwhile, for the sake of co-optimization of engines and fuels for future ground transportation, identification and evaluation of general fuel properties should be a core research priority instead of endless testing of specific fuels. In this study, the roles of fuel octane sensitivity in characterizing the ignition performance of gasoline surrogates have been systematically investigated under typical gasoline direct ignition compression ignition (GDCI) engine conditions using 3D combustion CFD simulation, especially considering the subsequent in-cylinder charge stratification and charge cooling. Two different operating conditions, high boost pressure low boost temperature (beyond-RON) case and low boost pressure high boost temperature (beyond-MON) case, were considered. By comparing with our previous zero-dimensional chemical kinetic study of gasoline surrogates in advanced compression ignition (ACI) engines, the effects of stratification and charge cooling on the combustion processes are investigated. It is found that different fuel octane sensitivities lead to slight difference in equivalence ratio stratification and charge cooling due to differences in volatility. However, fuel reactivity is still the more dominant factor than the stratification and charge cooling effects in determining combustion phasing. The present results help to justify the P-T domain framework for engine autoignition analysis of overlapping pressure-temperature trajectory with ignition delay iso-contour. Here, the results also provide useful guidance to the understanding of GCI combustion process, and to the evaluation of controlling fuel properties and the selection of alternative fuels in GCI engines.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2024

Development of a Hardware-in-The-Loop Testbed for a Decentralized, Data-Driven Electric Vehicle Charging Control Algorithm

This study presents the design of an electric vehicle (EV)-grid integration (EVGI) hardware test-bed to implement smart EV charging algorithms. Here, the proposed test-bed also allows to create different grid events via flexible integration of other power hardware (e.g., controllable loads and battery energy storage systems) and test their impacts on EV charging. The design uses a real-time digital simulator to realize a complex distribution grid model with primary and secondary networks. A grid simulator physically realizes the selected nodes of the simulated grid to power an actual EV, forming a hardware-in-the-loop (HIL) test setup. The EV-grid integration is demonstrated based on the custom hardware and software implementation of the J1772 charging protocol using dSPACE MicroLabBox, operating as a custom EV Supply Equipment (EVSE). The HIL test-bed features a novel testing platform for accurate implementation and analysis of scalable charging algorithms. To this end, a data-driven, decentralized, model-free charging controller based on the Additive Increase and Multiplicative Decrease (AIMD) algorithm is presented and validated on an EV using the HIL test-bed. We tested the proposed algorithm under various case studies, and presented a comparison study with an existing droop-based, decentralized charging solution. The results showed that the EV successfully performed charging commands generated by the EVSE and regulated its charging power to effectively reduce the system loading caused by high EV penetration.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2021

Machine Learning Screening of Metal-Ion Battery Electrode Materials

Here, in this work we present deep neural network regression machine learning models (ML) for predicting the average voltage and the percentage change in volume of battery electrodes upon charging and discharging with metal ions. Our models exhibit good performance as measured by the average mean absolute error obtained from a 10-fold cross-validation as well as on independent test sets. We further assess the robustness our ML models by investigating their screening potential beyond the training database. We produce novel Na-ion electrodes by systematically replacing Li-ions in the original database by Na-ions, and then selecting a set of 22 electrodes that exhibit a good performance in energy density as well as small volume variations upon charging and discharging, as predicted by the machine learning model. The ML predictions for these new materials are then compared to quantum-mechanics based calculations. Our results reaffirm the significant role of machine learning techniques in the exploration of materials for battery applications.

,electrode volume change↗
DOE OSTI2026

Metal-Centered Photoredox Catalysis using d 6 Transition Metal-based Chromophores

Controlling excited-state reactivity in transition metal chromophores is central to light-driven chemistry, with applications spanning from solar energy conversion to photoredox catalysis. Ru(II) and Ir(III) chromophores currently dominate applications within this field due to their long-lived charge-transfer (CT) excited states, which support bimolecular electron transfer chemistry. However, their elemental scarcity and relative lack of selectivity for differentiating oxidative versus reductive pathways has in part motivated the exploration of alternative platforms that could, in principle, offer distinct mechanistic opportunities. Earth-abundant, valence-isoelectronic 3d 6 complexes of Fe(II) and Co(III) have attracted significant attention due to their electronic similarity to Ru(II) and Ir(III), suggesting the potential for complementary photophysical behavior. In contrast to their heavier congeners, however, the weaker ligand fields of first-row transition metals promote rapid relaxation from initially populated CT states to low-lying metal-centered (MC) excited states, typically of 5 T 2 or 3 T 1 character. Because these MC states involve redistribution of electron density within MC d-orbitals rather than charge separation between metal and ligand orbitals, they were historically considered poor candidates for use in photochemical transformations.

Charge transfer↗
DOE OSTI2021

The Design of a High Charge Polarized Preinjector for the Electron-Ion Collider

The design of the electron pre-injector of the Electron-Ion Collider (EIC) project to generate 4 x 7 nC bunch has been advancing to meet the requirements for injection into the Rapid Cycling Synchrotron (RCS). The major challenges are high charge transport and achieving small energy spread from 3 GHz traveling-wave plate(TWP). The designed preinjector includes the polarized electron source, bunching section, TWP Linac, zigzag phase space manipulation and spin rotator. In this report, we will discuss the RF frequency selection and the way to reduce energy spread down to 0.2% by longitudinal phase space manipulate. We will also report the results of beamline simulation using space charge code and the conceptual design of spin rotator.

Wang, E.↗
DOE OSTI2023

Quantum interferometry and pathway selectivity in the nonlinear response of photosynthetic excitons

We propose a time–frequency resolved spectroscopic technique which employs nonlinear interferometers to study exciton–exciton scattering in molecular aggregates. A higher degree of control over the contributing Liouville pathways is obtained as compared to classical light. We show how the nonlinear response can be isolated from the orders-of-magnitude stronger linear background by either phase matching or polarization filtering. Both arise due to averaging the signal over a large number of noninteracting, randomly oriented molecules. We apply our technique to the Frenkel exciton model which excludes charge separation for the photosystem II reaction center. We show how the sum of the entangled photon frequencies can be used to select two-exciton resonances, while their delay times reveal the single-exciton levels involved in the optical process.

Science & Technology - Other Topics↗
DOE OSTI2022

Charge transfer dynamics and interlayer exciton formation in MoS 2 /VOPc mixed dimensional heterojunction

Mixed-dimensional van der Waals heterojunctions involve interfacing materials with different dimensionalities, such as a 2D transition metal dichalcogenide and a 0D organic semiconductor. These heterojunctions have shown unique interfacial properties not found in either individual component. Here, we use femtosecond transient absorption to reveal photoinduced charge transfer and interlayer exciton formation in a mixed-dimensional type-II heterojunction between monolayer MoS 2 and vanadyl phthalocyanine (VOPc). Selective excitation of the MoS 2 exciton leads to hole transfer from the MoS 2 valence band to VOPc highest occupied molecular orbit in ~710 fs. On the contrary, selective photoexcitation of the VOPc layer leads to instantaneous electron transfer from its excited state to the conduction band of MoS 2 in less than 100 fs. Further, this light-initiated ultrafast separation of electrons and holes across the heterojunction interface leads to the formation of an interlayer exciton. These interlayer excitons formed across the interface lead to longer-lived charge-separated states of up to 2.5 ns, longer than in each individual layer of this heterojunction. Thus, the longer charge-separated state along with ultrafast charge transfer times provide promising results for photovoltaic and optoelectronic device applications.

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

Measurement of the muon neutrino charged-current mesonless cross section in the NOvA near detector

NOvA is a long-baseline accelerator neutrino experiment at Fermilab. Its physics goals include precision neutrino oscillation measurements, neutrino interaction cross-section measurements and beyond Standard Model explorations. We present a measurement of muon neutrino charged-current cross section with zero mesons in the final state at the NOvA near detector. This measurement is performed as a function of the kinematics of the final state muon. Our chosen interaction channel is especially sensitive to quasielastic and meson exchange current interactions and it provides handles for constraining the cross section systematic uncertainties in oscillation analyses in present and future experiments. For particle identification, we use a convolutional neural network (CNN) trained on individual particles simulated in the NOvA Near detector. This allows us to select the desired signal while reducing the potential bias from neutrino interaction modeling. We study strategies for constraining the remaining charged-pion background via Michel electron information in a template fitting approach. The main experimental result is a two-dimensional differential cross section as a function of final-state muon kinetic energy and polar angle. The parameters of this measurement, including binning and unfolding, were optimized to reduce the expected systematic uncertainty in the total cross section. The final result shows good agreement with the main GENIE-based simulation framework that was independently fine-tuned in NOvA. We finally propose improvements and subsequent steps that build on this analysis and further dissect the final states of neutrino interactions. This work has been supported by US DOE grant DE-SC0015684.

Sánchez Falero, Sebastián Jesús [Iowa State U.]↗
DOE OSTI2026

Event Selection at the DUNE Near Detector

The Deep Underground Neutrino Experiment (DUNE) is a next generation long-baseline experiment designed with a primary goal of providing definitive measurements of the neutrino mass ordering and the Charge Parity (CP)-violating phase. A key component in reaching these goals is the DUNE Near Detector (ND) complex, placed 574 m from the beam target, and tasked with characterising the neutrino beam and constraining systematic uncertainties before oscillation effects occur. We will present primary findings from the development of an event selection for $\nu_\mu$ CC interactions within the ND liquid argon time projection chamber (ND-LAr). These findings will include a discussion of the importance of defining metrics, such as efficiency and purity, such that we can meet the required sensitivity for DUNE's physics measurements.

Sabater Andres, Eva [Sussex U.] (ORCID:00090001748↗
DOE OSTI2024

Simultaneous extraction of the weak radius and the weak mixing angle from parity-violating electron scattering on 12 C

We study the impact of nuclear structure uncertainties on a measurement of the weak charge of 12 C at the future Mainz Energy Recovering Superconducting Accelerator (MESA) facility in Mainz. Information from a large variety of nuclear models, accurately calibrated to the ground-state properties of selected nuclei, suggest that a 0.3% precision measurement of the parity-violating asymmetry at forward angles will not be compromised by nuclear structure effects, thereby allowing a world-leading determination of the weak charge of 12 C . Furthermore, we show that a combination of measurements of the parity-violating asymmetry at forward and backward angles for the same electron-beam energy can be used to extract information on the nuclear weak charge distribution. We conclude that a 0.34% precision on the weak radius of 12 C may be achieved by performing a 3% precision measurement of the parity-violating asymmetry at backward angles.

Electroweak interaction↗
DOE OSTI2024

Cellular Phosphate Sensing and Anion Binding by an Azacrown‐Calixpyrrole Hybrid

A hybrid receptor-sensor for anions originating from the merging of positively charged ammonium moieties for electrostatic attraction/stronger binding of azacrowns with directionality of calixpyrrole hydrogen bond donors for selectivity is investigated. As demonstrated this hybrid receptor-sensor shows a remarkable selectivity for orthophosphate even in the presence of other phosphates and anions found in cellular materials (K assoc H 2 PO 4 − >H 2 P 2 O 7 2− >AMP − ≫ADP 2− or ATP 3− over halides, nitrate, or hydrogen sulfate; all Na + salts in water) but also cellular polyphosphate or phospholipids. This selectivity is harnessed in a real-time monitoring of cell lysis by lysozyme, which releases orthophosphate and other phosphates and anions from the cells. This sensitive (LOD 0.4 μM) fluorescence-based microscale method compares favorably with the state-of-the-art techniques but can easily be practiced in a high-throughput screening (HTS) manner. The anion binding and selectivity in aqueous solutions were investigated by NMR and put in context with phosphate binding of the parent calix[4]pyrrole. The microscopic understanding of anion binding by the hybrid receptor was then obtained from a combination of density functional theory (DFT), classical molecular dynamics (MD) with explicit water solvation, and ab initio MD (AIMD) simulations. Correlating the NMR and fluorescence binding data with studies of solvation of the receptor, phosphate anion, and the resulting complex confirms the binding is largely driven by entropic component (TΔS) associated with receptor and anion desolvation.

Anions↗
DOE OSTI2021

Validation of Physics Models of Geant4 Versions 10.4.p03, 10.6.p02 and 10.7.p01 using Data from the CMS Experiment

CMS tuned its simulation program and chose a specific physics model of Geant4 by comparing the simulation results with dedicated test beam experiments. Test beam data provide measurements of energy response of the calorimeter as well as resolution for well identified charged hadrons over a large energy region. CMS continues to validate the physics models using the test beam data as well as collision data from the Large Hadron Collider. Isolated charged particles are measured simultaneously in the tracker as well as in the calorimeters. These events are selected using dedicated triggers and are used to measure the response in the calorimeter. Different versions of Geant4 (10.2.p02, 10.4.p03, 10.6.p02) have been used by CMS for its Monte Carlo production and a new version (10.7.p01) is now chosen for future productions. A suitable physics list (collection of physics models) is chosen by optimizing performance against accuracy. A detailed comparison between data and Geant4 predictions is presented in this paper.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Roadmap on advanced and / real-time characterisation of solid state materials and devices for energy applications

A strong societal and political drive is motivating the development and optimization of novel energy conversion and storage systems for decarbonization. The successful implementation of solid state devices such as fuel cells and secondary batteries depends, however, on achieving ambitious targets in terms of performance, reliability and cost competitiveness. Research and technology are addressing these needs through a holistic approach including exploration of new materials and nanoarchitectures, as well as system engineering. These significant efforts require the support of appropriate characterization tools capable of assessing nanometer-scale phenomena such as concentration profiles of ionic and electronic charges, local chemical compositions and their evolution over time across interfaces. This roadmap provides an overview of selected advanced characterization techniques for energy materials and devices. Specific focus is put on in situ/operando methods for probing electrochemical phenomena in real-time under realistic working conditions. Experts in the field provide an extensive review of the current state of the art in 2025 and the current and future challenges for the characterization of local chemistry and kinetics in the bulk of the material, in nanoarchitectures (e.g. thin films) and at the interfaces (e.g. grain boundaries, phase contacts, solid/liquid and solid/gas interfaces) . The aim is to provide a detailed guide to the techniques, describing opportunities and bottlenecks for their practical deployment and examples of successful applications.

25 ENERGY STORAGE↗
DOE OSTI2024

Demonstration of neutron identification in neutrino interactions in the MicroBooNE liquid argon time projection chamber

A significant challenge in measurements of neutrino oscillations is reconstructing the incoming neutrino energies. While modern fully-active tracking calorimeters such as liquid argon time projection chambers in principle allow the measurement of all final state particles above some detection threshold, undetected neutrons remain a considerable source of missing energy with little to no data constraining their production rates and kinematics. We present the first demonstration of tagging neutrino-induced neutrons in liquid argon time projection chambers using secondary protons emitted from neutron-argon interactions in the MicroBooNE detector. We describe the method developed to identify neutrino-induced neutrons and demonstrate its performance using neutrons produced in muon-neutrino charged current interactions. The method is validated using a small subset of MicroBooNE’s total dataset. The selection yields a sample with 60% of selected tracks corresponding to neutron-induced secondary protons. At this purity, the integrated efficiency is 8.4% for neutrons that produce a detectable proton.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗