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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 811 records · Page 45
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Polariton Control of Molecular Charge Transfer in Perylene Diimide Semiconductors

We report the modulation of molecular charge transfer in a bay-substituted perylene diimide derivative embedded in a planar distributed Bragg reflector microcavity. Angle-resolved reflectance spectra confirm the formation of upper and lower polaritons with clear Rabi splitting, indicating strong coupling between the cavity mode and molecular excitons. Using broadband transient absorption spectroscopy, we compare the ultrafast dynamics of cavity and non-cavity films. While excited-state absorption and stimulated emission pathways remain largely unchanged, kinetic modeling reveals a moderate increase in the charge transfer rate and yield under strong coupling. This enhancement is attributed to a reduction in the effective driving force via the formation of the lower polariton, placing the system deeper into the Marcus inverted regime. Our results demonstrate a promising non-chemical method leveraging cavity quantum electrodynamics to modulate charge separation processes in molecular semiconductors.

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

How Improved Forecasting Can Increase the Bulk Power System Value of Price-Responsive Electric Vehicle Managed Charging

Personal light-duty vehicle (LDV) electric vehicle managed charging (EVMC) can reduce power system costs by better aligning electric vehicle (EV) charging with locations and times of low energy cost or infrastructure use. The need to coordinate charging demand across thousands to millions of vehicles while preserving mobility service is a barrier to realizing the value of EVMC. Price-responsive dispatch mechanisms like time-of-use rates (TOU) and hourly real-time prices (RTP) are attractive compared to direct load control (DLC) because they only require one-way communications and local controls. However, increasing participation in price responsive mechanisms can induce costly-to-serve spikes in load and otherwise increase, rather than decrease, production costs. We quantify the ability of improved EVMC forecasting to sustain savings from price responsive mechanisms beyond the limit of 14% of LDVs actively participating observed in previous work. Perfect forecasting of price-responsive EV load makes TOU and RTP value-competitive with a low-error DLC formulation with up to 27% (within-week flexibility) to 45% or more (within-session flexibility) of LDVs participating in EVMC in an envisioned New England power system with 84% clean energy. Additional costs of implementing DLC should be no more than tens of dollars per vehicle-year if DLC is to be value-competitive with accurately forecast price-responsive EVMC for double-digit percentage shares of LDVs participating.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2020

Search for a light charged Higgs boson in the H$^\pm$ $\to $ cs channel in proton-proton collisions at $\sqrt{s} =$ 13 TeV

A search is conducted for a low-mass charged Higgs boson produced in a top quark decay and subsequently decaying into a charm and a strange quark. The data sample was recorded in proton-proton collisions at s=13 TeV by the CMS experiment at the LHC and corresponds to an integrated luminosity of 35.9 fb-1. The search is performed in the process of top quark pair production, where one top quark decays to a bottom quark and a charged Higgs boson and the other to a bottom quark and a W boson. With the W boson decaying to a charged lepton (electron or muon) and a neutrino, the final state comprises an isolated lepton, missing transverse momentum, and at least four jets, of which two are tagged as b jets. To enhance the search sensitivity, one of the jets originating from the charged Higgs boson is required to satisfy a charm tagging selection. No significant excess beyond standard model predictions is found in the dijet invariant mass distribution. An upper limit in the range 1.68%–0.25% is set on the branching fraction of the top quark decay to the charged Higgs boson and bottom quark for a charged Higgs boson mass between 80 and 160 GeV.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Quark counting, Drell-Yan West, and the pion wave function

The relation between the pion's quark distribution function, 𝑞⁡(𝑥), its light-front wave function, and the elastic charge form factor, 𝐹⁡(Δ 2 ), is explored. The square of the leading-twist pion wave function at a special probe scale, 𝜁 𝐻 , is determined using models and Poincaré covariance from realistic results for 𝑞⁡(𝑥). This wave function is then used to compute form factors with the result that the Drell-Yan-West and quark counting relationships are not satisfied. A new relationship between 𝑞⁡(𝑥) and 𝐹⁡(Δ 2 ) is proposed.

Form factors↗
DOE OSTI2021

Demystifying the Stern layer at a metal–electrolyte interface: Local dielectric constant, specific ion adsorption, and partial charge transfer

Electric double layer (EDL) represents one of the most basic concepts in electrochemistry and is pertinent to diverse engineering applications ranging from electrocatalysis to energy storage. Whereas phenomenological and coarse-grained models have been long established to describe ionic distributions in the diffuse layer, a faithful prediction of the physicochemical properties of the electrode–electrolyte interface from a molecular perspective remains a daunting challenge. In this work, we investigate the charging behavior of an Ag (111) electrode in NaF aqueous solutions leveraging experimental results and theoretical calculations based on the classical density functional theory for ion distributions in the diffuse layer and on the joint density functional theory (JDFT) for the electronic structure. When the Ag electrode is applied with a negative voltage, the surface charge density can be reasonably described by assuming a neutral Stern layer with the dielectric constant dependent on the local electric field as predicted by the Kirkwood equation. However, the specific adsorption of F− ions must be considered when the electrode is positively charged and the fluoride adsorption can be attributed to both physical and chemical interactions. Qualitatively, F− binding and partial charge transfer are supported by JDFT calculations, which predict an increased binding energy as the voltage increases. Our findings shed insight on the molecular characteristics of the Stern layer and the charge behavior of adsorbed species not specified by conventional EDL models.

Wang, Xuepeng (ORCID:0000000285704546)↗
DOE OSTI2023

Electric Vehicles at Scale (EVs@Scale) Laboratory Consortium Deep-Dive Technical Meetings: High Power Charging (HPC) Summary Report

Electric vehicle (EV) adoption will change the composition of EV charging load to higher-power charging as more medium- (MD) and heavy-duty (HD) applications are electrified, and as all vocations, including light-duty (LD) vehicles, are capable of faster charging. These shifts provide the opportunity for high-power charging (HPC) and facility equipment to evolve and improve efficiency, cost, and space. High-Power Electric Vehicle Charging Hub Integration Platform (eCHIP) project designs and develops a high-power, interoperable charging experimental platform to research, develop, and demonstrate the integration approaches and technology solutions. The project addresses (1) interconnection and management of a grid-tied inverter; (2) development of a DC distribution system that is responsible for system energy management, interoperability, and DC protection; (3) modular DC/DC conversion for vehicle charging; (4) EV charging interface and DC/DC integration; and (5) smart charge control and vehicle-to-edge (vehicle-to-building [V2B], vehicle-to-everything [V2X]) capability. This summary presentation is the first technical progress output of the project. It provides insight for the first deep-dive technical meeting outputs in terms of research presentations and also includes summary of the discussions occurred in the follow-up breakout sessions. The summary presentation covers three technical areas: (1) HPC: State of the art power architectures and the design of the power electronics, (2) Modeling, energy management, and power control in the HPC station, and (3) Next Generation Profiles for high power charging characterization.

ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2021

HTR-1.3 solver: Predicting electrified combustion using the hypersonic task-based research solver

Here this manuscript presents an updated open-source version of the Hypersonics Task-based Research (HTR) solver. The solver, whose main features are presented in Di Renzo et al. (2020) and Di Renzo & Pirozzoli (2021), is designed for direct numerical simulation of reacting flows at high Reynolds numbers. This new version extends the applications of the HTR solver to turbulent combustion in the presence of external electric fields. In particular, a new distributed Poisson solver compatible with heterogeneous architectures has been incorporated in the algorithm to compute the electric potential distribution in bi-periodic configurations. The drift fluxes of the electrically charged species are now included in the transport equations using a targeted essentially non-oscillatory scheme. A verification of these new features of the solver is provided using one-dimensional burner stabilized flames, whereas a three dimensional turbulent flame is utilized to discuss the scalability of the proposed numerical tool.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Jet shapes and fragmentation functions in Au+Au collisions at s NN = 200 GeV in STAR

The STAR Collaboration reports measurements of differential jet shapes and semi-inclusive jet fragmentation functions in Au+Au collisions at with the STAR detector at RHIC. Additionally, jet shapes, which represent the radial distribution of momentum carried by constituents, are measured differentially for (1) the charged particles transverse momentum and (2) the jet azimuthal angle relative to the second-order event plane. Based on the semi-inclusive population of jets recoiling from a high transverse momentum trigger hadron, jet fragmentation functions in 40-60% central heavy-ion collisions are measured, and compared to those in PYTHIA simulations for pp collisions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Magnetic-Field-Driven Electron Dynamics in Graphene

Graphene exhibits unique optoelectronic properties originating from the band structure at the Dirac points. It is an ideal model structure to study the electronic and optical properties under the influence of the applied magnetic field. In graphene, electric field, laser pulse, and voltage can create electron dynamics which is influenced by momentum dispersion. However, computational modeling of momentum-influenced electron dynamics under the applied magnetic field remains challenging. In this work, we perform computational modeling of the photoexcited electron dynamics achieved in graphene under an applied magnetic field. Our results show that magnetic field leads to local deviation from momentum conservation for charge carriers. With the increasing magnetic field, the delocalization of electron probability distribution increases and forms a cyclotron-like trajectory. Our work facilitates understanding of momentum resolved magnetic field effect on non-equilibrium properties of graphene, which is critical for optoelectronic and photovoltaic applications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Electron–Nuclear Dynamics Accompanying Proton-Coupled Electron Transfer

Although photoinduced proton-coupled electron transfer (PCET) plays an essential role in photosynthesis, a full understanding of the mechanism is still lacking due to the complex nonequilibrium dynamics arising from the strongly coupled electronic and nuclear degrees of freedom. Here we report the photoinduced PCET dynamics of a biomimetic model system investigated by means of transient IR and two-dimensional electronic–vibrational (2DEV) spectroscopies, IR spectroelectrochemistry (IRSEC), and calculations utilizing long-range-corrected hybrid density functionals. This collective experimental and theoretical effort provides a nuanced picture of the complicated dynamics and synergistic motions involved in photoinduced PCET. In particular, the evolution of the 2DEV line shape, which is highly sensitive to the mixing of vibronic states, is interpreted by accurate computational modeling of the charge separated state and is shown to represent a gradual change in electron density distribution associated with a dihedral twist that occurs on a 120 fs time scale.

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

Visualizing heterogeneous dipole fields by terahertz light coupling in individual nano-junctions

The challenge underlying superconducting quantum computing is to remove materials bottleneck for highly coherent quantum devices. The nonuniformity and complex structural components in the underlying quantum circuits often lead to local electric field concentration, charge scattering, dissipation and ultimately decoherence. Here we visualize interface dipole heterogeneous distribution of individual Al/AlO$_{x}$/Al junctions employed in transmon qubits by broadband terahertz scanning near-field microscopy that enables the non-destructive and contactless identification of defective boundaries in nano-junctions at an extremely precise nanoscale level. Our THz nano-imaging tool reveals an asymmetry across the junction in electromagnetic wave-junction coupling response that manifests as hot (high intensity) vs cold (low intensity) spots in the spatial electrical field structures and correlates with defected boundaries from the multi-angle deposition processes in Josephson junction fabrication inside qubit devices. The demonstrated local electromagnetic scattering method offers high sensitivity, allowing for reliable device defect detection in the pursuit of improved quantum circuit fabrication for ultimately optimizing coherence times.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Chiral population analysis: a real space visualization of X-ray circular dichroism

The microscopic understanding of probing and controlling molecular chirality is of considerable interest. Numerous spectroscopic techniques are capable of monitoring molecular asymmetry and its consequences, ranging from the infrared to the X-ray regime. Resonant X-rays have long been used to investigate local atomic sites within molecules thanks to the localized nature of core electronic transitions. These techniques can be used to determine the extent to which chirality is a local versus a delocalized property. However, how to systematically partition dichroic contributions from the point of view of electronic structure simulations remains an open question. Here, we introduce the concept of chiral population analysis that connects chirality to the atomic orbital picture. In analogy with Mulliken population analysis, which assigns charges to atomic orbitals, chiral populations allow the dichroic response to be distributed among the participating atomic orbitals. This decomposition can be further visualized in real space by representing it in terms of isosurface plots, providing an intuitive way to connect the dichroic response to its origins. Thus chiral population analysis can be particularly useful to assess the extent to which a given electronic transition is sensitive to chirality as a local or global feature of the molecular geometry.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Symplectic neural network and its application to charged particle dynamics in electromagnetic fields

Recently, machine learning models have shown many successes in various applications in science and technology. In this work, we focus on the charged particle dynamics, with the development of a class of symplectic neural networks, including a linear version, SympMat, and a nonlinear version, HénonNet. Both are designed to preserve the structure of Hamiltonian systems. We show that they can be used to model relevant Hamiltonian systems of interest in plasma physics and astrophysics, for linear and nonlinear charged particle dynamics, with the potential to bridge multi-scale simulations. These symplectic neural networks are adapted to the applications in plasma simulations and particle-wave interaction with parametric dependence and periodicity, where we have investigated their performance and accuracy. In particular, SympMat is shown to outperform the traditional Boris particle pusher down to the sub-gyroperiod scale in the case of charged particles in uniform magnetic fields. HénonNet successfully predicts the hot electron distribution, which is validated against theoretical results. These results highlight the potential of symplectic neural networks as a trajectory integrator for particle-in-cell simulations or a fast surrogate to replace conventional numerical schemes.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Computing Angular Distributions from Simulation Data

The essential idea of this algorithm is to compute the angular distribution of a vector quantity, then create an informative image. In our example, we will compute the angular distribution of linear momentum from an xRage simulation of an exploding shaped charge. We will then explore one possible method for adding information to the resulting image.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Emulation and Adversarial Analysis of EV Charging Networks

In the effort of decarbonization and evolution of the modern electrical grid, electric vehicles (EVs) play a key part to transform the grid. However, due to the rapid adoption of EVs and the demand of the charging infrastructure required to power said EVs, risk of a cyber-attack may impose serious consequences. There is a need to analyze and protect the charging ecosystem infrastructure from cyber threats before it reaches wide-scale deployment. In an effort to secure vehicle to grid (V2G) communications, standardization is necessary for continued reliable system operation. The protocol ISO 15118 outlines controls and practices that should be implemented for secure vehicle to grid (V2G) communications. The standard is gaining momentum for American markets as the demand for EV infrastructure grows. The adoption of ISO 15118 in American markets poses several challenges: the deployment of a public key infrastructure (PKI) as outlined within the standard, interoperability of charging different EVs with chargers from different manufactures using the PKI, and scaling the ecosystem to meet the demand while managing risks. This project was created to understand potential cyber and scaling challenges of PKI for EV infrastructure through utilizing a series of emulated components mapping to what exists in the EV ecosystem today, and the components of the PKI that are under development. The key nodes within the emulation that are under development are: electric vehicle (EV), electric vehicle supply equipment (EVSE), charge network operator (CNO), certificate authority (CA), and online certificate status protocol (OCSP) that must all interact using secure and trusted communications. With these emulated components and utilizing orchestration methods to rapidly deploy and scale the components, the ability to analyze risks of the ecosystem and address gaps before the PKI ecosystem is fully deployed to production should yield a more robust and mature production charging infrastructure. Our approach will use a modular architecture of virtual machines within an orchestration platform and will target scales of 100s, 1000s, and 10,000s of entities interacting. The core research questions trying to be answered with this scope of work are: what are the impacts of a rogue CA, what are the risks of certificate revocation list (CRL) management, what is the value of OCSP stapling, what components are vulnerable to DOS attacks, and what test effective payloads may impact the components.

charging ecosystem↗
DOE OSTI2024

Atomic-Scale Imaging of Condensed Counterions

Here, the functioning of a wide variety of charged macromolecules, from DNA to fuel cell membranes, is dependent on how the counterions surrounding them are arranged. In order to decrease Coulombic repulsion, some of the fixed charges on these molecules are neutralized by a fraction of the counterions-this phenomenon is called counterion condensation. The nature of counterion condensation can be only be inferred indirectly from traditional experiments such as X-ray scattering and modern experiments such as single molecule electrometry. The prevalent conclusion in the literature, based on both theory and experiment, is that the distribution of counterions is peaked right next to the macromolecule, i.e., condensation results in the formation of contact ion pairs. In this study, cryogenic electron microscopy (cryo-EM) was used to study the arrangement of condensed halide counterions near a positively charged polypeptoid nanofiber. The locations of both condensed and fixed charges were determined directly from atomic-scale images. Our experimentally determined counterion distributions were peaked at distances of about 5 Å away from the fixed positive charge, indicating the presence of a layer of water molecules between condensed ion pairs. We posit that this distribution is driven by the entropy of the condensed ions.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Multimodal X-ray Microscopy: The Kinetics of Cu in CdTe Absorbers

The behavior of solar cells is very often limited by inhomogeneously distributed nanoscale defects. This is the case throughout the entire lifecycle of the solar cell, from the distribution of elements and defects during solar cell growth as well as the charge-collection and recombination during operation, to degradation and failure mechanisms due to impurity diffusion, crack formation, and irradiation- and heat-induced cell damage This has been known for a while in the field of crystalline silicon, but inhomogeneities are far more abundant in polycrystalline materials, and are the limiting factor in thin-film solar cells where grain sizes are often on the order of the diffusion length. We showed that the high penetration of hard X-rays combined with the high sensitivity to elemental distribution, structure, and spatial resolution offers a unique avenue for highly correlative studies at the nanoscale. We presented results on Cu-doped CdTe, where carrier collection is directly correlated to the kinetics of Cu inside the absorber and the particular Cu-phases at the ZnTe/CdTe interface. We complemented the results with modeling using PVRD-FASP and PyCDTS, where the X-ray beam induced profile can be reproduced by the equilibrium defect concentrations proposed by the solvers.

Bertoni, Mariana↗
DOE OSTI2024

Multi-Timescale Optimal Operation Framework for Integrated Economic and Reliability Analysis of Hybrid Power Plants

This paper introduces a hierarchical modeling framework for hybrid power plants (HPP) to facilitate the operation of HPP in power systems similar to conventional generators (Congens) in the integrated multi-timescale optimal operation framework. To consider the uncertainties of HPP renewable power in the day-ahead scheduling, distributionally robust optimization (DRO) is used. To ensure that the state-of-charge (SOC) of energy storage systems in HPPs aligns closely with the planned value for long-term reliability, real-time SOC management is incorporated. In addition, an adjustable real-time control is designed for the robust delivery of HPP real-time services. Case studies performed on a revised IEEE 39-bus system demonstrate the effectiveness of the proposed framework for HPP operation. Simulation results highlight that the proposed framework not only can help operators schedule HPP similar to Congens in varying weather conditions but can also maintain the frequency reliability of the system.

frequency stability↗