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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 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Multipole polaron roams the devil’s staircase

We report Electron–boson interaction (EBI) has an important role in the properties of materials. Electron–phonon interaction in good metals can give rise to superconductivity, where electrons flow without dissipation below a critical temperature. In ionic crystals such as organic semiconductors, the coupling of low-energy electrons (or holes) with the atomic vibrations can drive the formation of polarons — an electron dressed with a phonon cloud, with lower mobility and heavy effective mass. The same notion can be applied to strongly correlated electron systems. Electron–spin fluctuation coupling drives unconventional superconductivity in high-temperature cuprates, iron-based superconductors and heavy-fermion systems. Magnetic polarons can form around charged dopants in an otherwise antiferromagnetic background of a Mott insulator, while an electron–polaron is also possible, via electron–plasmon coupling, when a Kondo hole is introduced in a heavy-fermion material, similar to a plasmaron in doped graphene.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Correlative nm-Scale Nonuniformity of Active Charge Carriers and Electrical Potential Along Both the Plane-View and Depth Directions in Group-V-Doped CdTe Thin Films: Preprint

We report nanometer-scale imaging on inhomogeneous distributions of active carrier and electrical potential in an As-doped CdTe film along both plane-view and film-depth directions. Despite Se grading, the SCM imaging does not show a clear variation of carrier concentration along the depth of the film. Instead, we observe carrier concentration variations of about 1 order of magnitude (high 1015 to low 1017/cm3) with inhomogeneous spatial regions ranging from a few hundred nm to a few ?m. This nonuniformity is distributed randomly in both the film lateral and vertical directions, independent of grain structure and GBs. We further mapped the surface potential using Kelvin probe force microscopy (KPFM). Higher potential was found on GBs, illustrating positive GB charging but not GB-specific carrier concentration. The results indicate that this suite of techniques can help identify nonuniform carrier concentration and potential fluctuations that can contribute to Voc deficits in GrV-doped CdTe devices.

CdTe thin film photovoltaics↗
DOE OSTI2022

Using baryonic charge balance functions to resolve questions about the baryo-chemistry of the quark gluon plasma

Baryon annihilations during the hadronic stage of heavy-ion collisions affects final-state baryon and antibaryon yields and final-state correlations of baryons and antibaryons. Understanding annihilation is important for addressing questions about the chemistry at the beginning of the hadronic stage and for interpreting charge-balance correlations involving baryons. Here, charge balance functions, using protons and antiprotons binned by relative momentum, rapidity, and azimuthal angle are shown to clarify the amount of annihilation in the hadronic stage. This enables a more accurate extraction of the baryo-chemistry at the beginning of the hadronic stage. Understanding annihilation is also crucial if charge balance correlations are to be used to infer the chemistry of the earliest stages of a heavy-ion collision. Furthermore, calculations are presented based on microscopic simulations of the hadronic stage coupled to a hydrodynamic description of the earlier stage, along with a detailed modeling of correlations of protons and antiprotons, known as charge-balance functions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Quadrupole-mediated dielectric response and the charge-asymmetric solvation of ions in water

Treating water as a linearly responding dielectric continuum on molecular length scales allows very simple estimates of the solvation structure and thermodynamics for charged and polar solutes. While this approach can successfully account for basic length and energy scales of ion solvation, computer simulations indicate not only its quantitative inaccuracies but also its inability to capture some basic and important aspects of microscopic polarization response. Here, we consider one such shortcoming, a failure to distinguish the solvation thermodynamics of cations from that of otherwise-identical anions, and we pursue a simple, physically inspired modification of the dielectric continuum model to address it. The adaptation is motivated by analyzing the orientational response of an isolated water molecule whose dipole is rigidly constrained. Its free energy suggests a Hamiltonian for dipole fluctuations that accounts implicitly for the influence of higher-order multipole moments while respecting constraints of molecular geometry. Finally, we propose a field theory with the suggested form, whose nonlinear response breaks the charge symmetry of ion solvation. An approximate variational solution of this theory, with a single adjustable parameter, yields solvation free energies that agree closely with simulation results over a considerable range of solute size and charge.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Azimuthal anisotropies of charged particles with high transverse momentum in Pb + Pb collisions at $\sqrt{s_{\textrm{NN}}}$ = 5.02 TeV with the ATLAS detector

A measurement is presented of elliptic (𝑣 2 ) and triangular (𝑣 3 ) azimuthal anisotropy coefficients for charged particles produced in Pb + Pb collisions at $\sqrt{s_{\textrm{NN}}}$ = 5.02 TeV using a dataset corresponding to an integrated luminosity of 0.44nb −1 collected with the ATLAS detector at the LHC in 2018. The values of 𝑣 2 and 𝑣 3 are measured for charged particles over a wide range of transverse momentum (𝑝 T ), 1–400 GeV, and Pb + Pb collision centrality, 0–60%, using the scalar-product and multiparticle cumulant methods. These methods are sensitive to event-by-event fluctuations and nonflow effects in the measurements of azimuthal anisotropies. Positive values of 𝑣 2 are observed up to a 𝑝 T of approximately 100 GeV from both methods across all centrality intervals. Positive values of 𝑣 3 are observed up to approximately 25 GeV using both methods, though the application of the three-subevent technique to the multiparticle cumulant method leads to significant changes at the highest 𝑝 T . At high 𝑝 T (𝑝 T ⪆ 10 GeV), charged particles are dominantly from jet fragmentation. These jets, and hence the measurements presented here, are sensitive to the path-length dependence of parton energy loss in the quark-gluon plasma produced in Pb + Pb collisions.

Collective flow↗
DOE OSTI2020

Optimized in situ crystal growth and disordered quasi-one-dimensional magnetism in Li 2 Mn 2 ( MoO 4 ) 3

We present that the quasi-one-dimensional structure of Li 2 Mn 2 ( MoO 4 ) 3 consists of three mutually distinct chains of Li 1 - x Mn x -centered polyhedra in which Mn ostensibly adopts a J = 5 / 2 Mn 2 + configuration. In situ x-ray scattering experiments carried out as crystallites emerge from a molten oxide solution facilitate the synthesis of large single crystals. Ex situ x-ray diffraction finds no evidence of long-range Li/Mn occupancy ordering, suggesting that the structure is effectively composed of finite chains of Mn moments of statistically varying lengths. UV/visible diffuse reflectance spectroscopy measurements establish a wide 3.43(12)-eV direct charge gap consistent with the local polyhedral coordination of the nominally Mn 2 + species. The temperature T dependence of the DC magnetic susceptibility χ reveals a fluctuating moment of only 2.74 μ B ± 0.01 μ B /Mn, dramatically reduced from the 5.9 μ B /Mn expected for Mn 2 + . Meanwhile, the Weiss temperature Θ W = - 89 ± 1 K reveals antiferromagnetic fluctuations that are stymied from reaching an ordered state apparently by the chemical disorder intrinsic to the polyhedral chains. Measurements of magnetization vs field H at T ≤ 10 K are far from saturation even at H = 5 T and are strongly non-Brillouin-like, instead scaling as H / T 0.24 ( 3 ) and suggesting the presence of quantum fluctuations associated with an eventual quasi-one-dimensional, disordered magnetic phase.

1-dimensional systems↗
DOE OSTI2023

Stabilizing Fluctuating Spin-Triplet Superconductivity in Graphene via Induced Spin-Orbit Coupling

A recent experiment showed that a proximity-induced Ising spin-orbit coupling enhances the spin-triplet superconductivity in Bernal bilayer graphene. Here, in this work, we show that, due to the nearly perfect spin rotation symmetry of graphene, the fluctuations of the spin orientation of the triplet order parameter suppress the superconducting transition to nearly zero temperature. Our analysis shows that both an Ising spin-orbit coupling and an in-plane magnetic field can eliminate these low-lying fluctuations and can greatly enhance the transition temperature, consistent with the recent experiment. Our model also suggests the possible existence of a phase at small anisotropy and magnetic field which exhibits quasilong-range ordered spin-singlet charge 4⁢e superconductivity, even while the triplet 2⁢e superconducting order only exhibits short-ranged correlations. Finally, we discuss relevant experimental signatures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Multipole Expansion of Atomic Electron Density Fluctuation Interactions in the Density-Functional Tight-Binding Method

The accuracy of the density-functional tight-binding (DFTB) method in describing noncovalent interactions is limited due to its reliance on monopole-based spherical charge densities. In this study, we present a multipole-extended second-order DFTB (mDFTB2) method that takes into account atomic dipole and quadrupole interactions. Furthermore, we combine the multipole expansion with the monopole-based third-order contribution, resulting in the mDFTB3 method. To assess the accuracy of mDFTB2 and mDFTB3, we evaluate their performance in describing noncovalent interactions, proton transfer barriers, and dipole moments. Here, our benchmark results show promising improvements even when using the existing electronic parameters optimized for the original DFTB3 model. Both mDFTB2 and mDFTB3 outperform their monopole-based counterparts, DFTB2 and DFTB3, in terms of accuracy. While mDFTB2 and mDFTB3 perform comparably for neutral and positively charged systems, mDFTB3 exhibits superior performance over mDFTB2 when dealing with negatively charged systems and proton transfers. Overall, the incorporation of the multipole expansion significantly enhances the accuracy of the DFTB method in describing noncovalent interactions and proton transfers.

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

Why Increased CdSeTe Charge Carrier Lifetimes and Radiative Efficiencies did not Result in Voltage Boost for CdTe Solar Cells

After a focused effort over the last decade, order-of-magnitude improvements in doping and electro-optical characteristics (radiative efficiency, carrier lifetime, and passivation) have been reported for polycrystalline CdSeTe solar cells. Surprisingly, this did not result in higher solar cell voltages regardless of device contacting layers, absorber grading profiles, and other changes in device architecture. From detailed evaluation of radiative emission and carrier dynamics in CdSeTe heterostructures and devices, it is shown that the complexity introduced to the absorber to achieve lifetime and passivation metrics resulted in charge carrier trapping, which now negatively affects CdSeTe absorbers.

CdTe↗
DOE OSTI2025

Pricing Strategy of Electric Vehicle Aggregators Based on Locational Marginal Price to Minimize Photovoltaic (PV) Curtailment

The global climate crisis demands urgent action to mitigate global warming. Using renewable energy sources, such as solar and wind power, for electricity generation is crucial. This shift from centralized to distributed power systems, however, brings challenges, including voltage fluctuations and renewable energy curtailment. The rapid growth of the electric vehicle (EV) industry adds complexity, increasing overall electricity demand and straining the power supply during peak charging times. This paper proposes a scheduling strategy for EV aggregators to reduce renewable energy curtailment and stabilize grid operation by strategically scheduling EV charging. Using Multi -Agent Transport Simulation (MATSim), a traffic simulation tool, EV driving data in Denver, Colorado, USA, were modeled. The EV aggregator adjusts charging fees based on locational marginal prices, encouraging EVs to charge at different stations according to pricing. Simulations on an IEEE 33-bus system with distributed energy resources and EV charging stations validate the proposed algorithm, demonstrating its effectiveness in reducing curtailment by 12.55% and stabilizing grid operation.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2026

Exploring the QCD phase diagram through correlations and fluctuations

The exploration of the Quantum Chromodynamics (QCD) phase diagram is a central goal of relativistic heavy-ion collision experiments. This review focuses on the role of fluctuations and correlations as sensitive probes of the phase structure. We discuss theoretical advancements and experimental methodologies employed to map the QCD phase diagram, highlighting constraints derived from both lattice QCD calculations and existing experimental data. Key observables such as cumulants and factorial cumulants of conserved charges (e.g., net-proton, net-charge) are explored as promising signatures of phase transitions and the QCD critical point. We discuss how these quantities are measured experimentally and compared with theoretical predictions, addressing challenges and best practices for meaningful comparisons. Special attention is given to predictions and current experimental results at high baryon density, including recent findings from the STAR collaboration at RHIC. Finally, we identify open issues and future directions for fluctuation and correlation studies at lower collision energies, relevant for future measurements, for example by the CBM experiment.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Study of $\langle {p}_{\text{T}}\rangle$ and its higher moments, and extraction of the speed of sound in Pb-Pb collisions with ALICE

Ultrarelativistic heavy-ion collisions produce a state of hot and dense strongly interacting QCD matter called quark-gluon plasma (QGP). On an event-by-event basis, the volume of the QGP in ultracentral collisions is mostly constant, while its total entropy can vary significantly due to quantum fluctuations, leading to variations in the temperature of the system. Exploiting this unique feature of ultracentral collisions allows for the interpretation of the correlation of the mean transverse momentum ($\langle$p T $\rangle$) of produced charged hadrons and the number of charged hadrons as a measure for the speed of sound, c s . This speed is related to the rate at which compression waves travel in the QGP and is determined by fitting the relative increase in $\langle$p T $\rangle$ with respect to the relative change in the average charged-particle density ($\langle$dN ch /dη$\rangle$) measured at mid-rapidity. This study reports the event-average $\langle$p T $\rangle$ of charged particles as well as the variance, skewness, and kurtosis of the event-by-event transverse momentum per charged particle ([p T ]) distribution in ultracentral Pb-Pb collisions at a center-of-mass energy of 5.02 TeV per nucleon pair using the ALICE detector. Different centrality estimators based on charged-particle multiplicity or the transverse energy of the event are used to select ultracentral collisions. By ensuring a pseudorapidity gap between the region used to define the centrality and the region used to perform the measurement, the influence of biases and their potential effects on the rise of the mean transverse momentum is tested. The measured c$^{2}_{s}$ is found to strongly depend on the exploited centrality estimator and ranges between 0.1146±0.0028 (stat.)±0.0065 (syst.) and 0.4374±0.0006 (stat.)±0.0184 (syst.) in natural units. The self-normalized variance shows a steep decrease towards ultracentral collisions, while the self-normalized skewness variables show a maximum, followed by a fast decrease. These non-Gaussian features are understood in terms of the vanishing of the impact-parameter fluctuations contributing to the event-to-event [p T ] distribution.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Development of Approaches to Model Excited State Charge and Energy Transfer in Solution

The development of next generation energy conversion and catalytic systems requires fundamental understanding of the interplay between photo-excitation and the resulting proton and electron transfer processes that occur in solution. To address these challenges requires accurate and efficient methods to compute ground and excited states, as well as the ability to treat the dynamics of energy transfer in the presence of solvent fluctuations. Our team is developing accurate and efficient theoretical models for solution phase reactions. These developments provide an improved understanding of photo-initiated excitations, electron transfer, and proton coupled electron transfer processes. Our research team brings together expertise in electron and nuclear dynamics (classical and quantum), electronic structure, and analysis of solvation networks. We are developing and validating techniques for modeling condensed phase charge and energy transfer and to simulate the methods to monitor them using optical and vibrational spectroscopy.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Sensitivity study with a $\textit{D}$ and $\textit{B}$ mesons modular simulation code of heavy flavor $R_{AA}$ and azimuthal anisotropies based on beam energy, initial conditions, hadronization, and suppression mechanisms

Heavy flavor probes provide important information about the in-medium properties of the quark-gluon plasma produced in heavy-ion collisions. In this work, we investigate the effects of 2D + 1 event-by-event fluctuating hydrodynamic backgrounds on the nuclear suppression factor and momentum anisotropies of heavy flavor mesons and nonphotonic electrons. Using the state-of-the-art $\textit{D}$ and $\textit{B}$ mesons modular simulation code (called “DAB-MOD”), we perform a systematic comparison of different transport equations in the same background, including a few energy-loss models—with and without energy-loss fluctuations—and a relativistic Langevin model with different drag parametrizations. We present the resulting $\textit{D}$ and $\textit{B}$ mesons $R_{A A}, v_2, v_3,$ and $v_4$ as well as multiparticle cumulants, in AuAu collisions at $\sqrt{s_{NN}}$ = 200 GeV and PbPb collisions at $\sqrt{s_{NN}}$ = 2.76 TeV and $\sqrt{s_{NN}}$ = 5.02 TeV , and compare them to the available experimental data. The $v_2${4}/$v_2${2} ratio, which is known to be a powerful probe of the initial conditions and flow fluctuations in the soft sector, is also studied in the context of heavy flavor. We also investigate the correlations between the transverse anisotropies of heavy mesons and all charged particles to better understand how heavy quarks couple to the hydrodynamically expanding quark-gluon plasma. Finally, we study the influence that different initial conditions and the implementation of heavy-light quark coalescence has on our results.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Interplay of femtoscopic and charge-balance correlations

Correlations driven by the constraints of local charge conservation have been shown to provide insight into the chemical evolution and diffusivity of the high-temperature matter created in ultrarelativistic heavy ion collisions. Two-particle correlations driven by final-state interactions have allowed the extraction of critical femtoscopic space-time information about the expansion and dissolution of the same collisions. Whereas correlations from final-state interactions mainly appear at small relative momenta, a few tens of MeV/c, charge-balance correlations extend over a range of hundreds of MeV/c. In nearly all previous analyses, this separation of scales is used to focus solely on one class or the other. So the purpose of this study is to quantitatively understand the degree to which correlations from final-state interactions distort the interpretation of charge-balance correlations and vice versa.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Collective dynamics and defect generation for Wigner crystal ratchets

Here we consider a two-dimensional Wigner crystal coupled to a quasi-one-dimensional asymmetric potential under ac or dc driving. As a function of electron density, substrate strength, and ac amplitude, we find that the system exhibits ordered and disordered pinned and dynamical states. Ratchet effects can appear under an applied ac drive and can be associated with pronounced structural changes from a disordered state to a one-dimensional smecticlike state. We observe a pinned phase, a diodelike ratchet where motion only occurs along the easy direction of the substrate asymmetry, a plastic ratchet where motion occurs in both directions but there is only a net drift in the easy direction, and an elastic ratchet where the system forms a crystal without plastic deformation that can still undergo ratcheting. At high filling, we find that there can be a ratchet reversal in which the net drift is along the hard direction of the substrate asymmetry. For weak disorder, there is an Aubry transition to a floating phase where the ratchet effects are lost. We map out the different dynamical phases as a function of substrate strength, filling, ac amplitude, and ac frequency. The ratchet effect on strong substrates is enhanced by thermal fluctuations, but is destroyed when the fluctuations become too large. Based on our results, we suggest other ways to detect Wigner crystals as well as methods for creating different types of devices to control disordered charge flow.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Electric Vehicle Charging Management in Smart Energy Communities to Increase Renewable Energy Hosting Capacity

Abnormal climates due to global warming have emerged as a big concern in the global community. To mitigate climate change and achieve sustainability, distributed energy resources (DERs), including solar and wind, have been recently deployed in power systems. As the penetration level of DERs has increased, however, it caused a multitude of issues in the power systems, such as voltage fluctuation in the distribution network limiting renewable hosting capacity. On the other hand, the electric vehicle (EV) industry is rapidly growing to facilitate the transition to a carbon-neutral community, illuminating the potential of EVs as a flexible grid asset to mitigate some of the issues and improve grid operation, if properly exploited. To explore the potential of EVs, this paper proposes an EV scheduling strategy. By using an optimal EV charging scheduling proposed, distribution system operators (DSOs) can minimize their operating costs and stably operate the system with a high level of DERs. To validate the method, a modified IEEE 33-bus system with DERs is developed. The case study shows the proposed scheduling strategizes EV charging to reduce the cost of PV curtailment. In the study, the method outperforms the renewable-only case with curtailment by 4.97% in DSO cost. It also demonstrates its potential to increase the renewable hosting capacity by harmonizing EV charging with renewables.

ADVANCED PROPULSION SYSTEMS,POWER TRANSMISSION AND↗
DOE OSTI2023

Mott insulators in moiré transition metal dichalcogenides at fractional fillings: Slave-rotor mean-field theory

In this study, we study a slave-rotor mean-field theory of an extended Hubbard model, applicable to transition metal dichalcogenide moiré systems, that captures both the formation of Wigner crystals as well as exotic spin states on top of these charge backgrounds. Phase diagrams are mapped out for different choices of long-range Coulomb repulsion strength, reproducing several experimentally found Wigner crystal states. Assuming unbroken time-reversal symmetry, we find several spin-liquid states as well as dimer states at fractional fillings. While spin dimer states are always found to have the lowest mean-field energy, several spin-liquid states are energetically competitive and may be stabilized by including gauge fluctuations or further interaction terms. We further discuss possible experimental signatures of these states pertinent to two-dimensional moiré heterostructures.

Charge order↗