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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 397 records · Page 22
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

J/ψ polarization in the CGC+NRQCD approach

We compute the J/ψ polarization observables λ/ θ , λ/ Φ , λ/ θΦ in a Color Glass Condensate (CGC) + nonrelativistic QCQ (NRQCD) formalism that includes contributions from both color singlet and color octet intermediate states. Our results are compared to low p T data on J/ψ polarization from the LHCb and ALICE experiments on proton-proton collisions at center-of-mass energies of √s = 7 TeV and 8 TeV. Our CGC+NRQCD computation provides a better description of data for p T ≤ 15 GeV relative to extant next-to-leading (NLO) calculations within the collinear factorization framework. Furthermore, these results suggest that higher order computations in the CGC+NRQCD framework have the potential to greatly improve the accuracy of extracted values of the NRQCD universal long distance matrix elements.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2018

In-medium loop corrections and longitudinally polarized gauge bosons in high-energy showers

The splitting processes of bremsstrahlung and pair production in a medium are coherent over large distances in the very high energy limit, which leads to a suppression known as the Landau-Pomeranchuk-Migdal (LPM) effect. We continue study of the case when the coherence lengths of two consecutive splitting processes overlap (which is important for understanding corrections to standard treatments of the LPM effect in QCD), avoiding soft-emission approximations. In this particular paper, we show (i) how the “instantaneous” interactions of Light-Cone Perturbation Theory must be included in the calculation to account for effects of longitudinally-polarized gauge bosons in intermediate states, and (ii) how to compute virtual corrections to LPM emission rates, which will be necessary in order to make infrared-safe calculations of the characteristics of in-medium QCD showering of high-energy partons. In order to develop these topics in as simple a context as possible, we will focus in the current paper not on QCD but on large-N f QED, where N f is the number of electron flavors.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

${{\bar{d}} - {\bar{u}}}$ Flavor Asymmetry in the Proton in Chiral Effective Field Theory

The ${\bar d - \bar u}$ flavor asymmetry in the proton arising from pion loops is computed using chiral effective field theory. The calculation includes both nucleon and Δ intermediate states, and uses both the fully relativistic and heavy baryon frameworks. The x dependence of ${\bar d - \bar u}$ extracted from the Fermilab E866 Drell–Yan data can be well reproduced in terms of a single transverse momentum cutoff parameter regulating the ultraviolet behavior of the loop integrals. In addition to the distribution at x > 0, corrections to the integrated asymmetry from zero momentum contributions are computed, which arise from pion rainbow and bubble diagrams at x = 0. These have not been accounted for in previous analyses, and can make important contributions to the lowest moment of ${\bar d-\bar u}$ .

Salamu, Y.↗
DOE OSTI2011

Characteristics of cyclic heat release variability in the transition from spark ignition to HCCI in a gasoline engine

We study selected examples of previously published cyclic heat-release measurements from a single-cylinder gasoline engine as stepwise valve timing adjustments were made to shift from spark ignited (SI) combustion to homogeneous charge compression ignition (HCCI). Wavelet analysis of the time series, combined with conventional statistics and multifractal analysis, revealed previously undocumented features in the combustion variability as the shift occurred. In the spark-ignition combustion mode, the heat-release variations were very small in amplitude and exhibited more persistent low-frequency oscillations with intermittent high-frequency bursts. In the HCCI combustion mode, the amplitude of the heat-release variations again was small and involved mainly low-frequency oscillations. At intermediate states between SI and HCCI, a wide range of very large-amplitude oscillations occurred, including both persistent low-frequency periodicities and intermittent high-frequency bursts. It appears from these results that real-time wavelet decomposition of engine cylinder pressure measurements may be useful for on-board tracking of SI HCCI combustion regime shifts.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2023

Carbonation dynamics of hydrated alite revealed by electron microscopy

CO 2 sequestration in concrete is crucial to relieve the environmental burden, while the carbonation mechanisms remain unclear. Here, we explored the carbonation dynamics of alite hydrates through electron microscopy. We discovered that calcite is the main phase of carbonate crystals throughout the entire carbonation period in the alite system. Further, the shape evolution of calcite crystals was captured: spindle carbonates initially formed on C-S-H substrate and then transformed into rhombohedrons; Intermediate states such as polyhedral particles and layered rhomboids were also observed. Based on our quantitative calculations, the growth rate of calcite particles was determined approximately 0.2 μm/day, which may be affected by the relative concentration between calcium ions and CO 2 source. A direct relation between the microstructure and mechanical properties of calcite was uncovered using atomic force microscopy. Furthermore, we found that the morphology development of calcite crystals during carbonation may be explained by the surface energy variation of different facets. This work suggests a unique approach to track carbonation kinetics and provides new opportunities to unveil underlying carbonation mechanisms at the nanoscale.

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

Smectite phase separation is driven by hydration-mediated interfacial charge

Smectite clay minerals have an outsize impact on the response of clay-rich media to common stimuli, such as hydration and ion exchange, motivating extensive effort to understand behaviors resulting from these processes such as swelling and exfoliation. Smectites are common and historic systems for investigating colloidal and interfacial phenomena, with two swelling regimes commonly identified across myriad clays: osmotic swelling at high water activity and crystalline swelling at low water activity. However, no current swelling model seamlessly spans the full ranges of water, salt and clay content encountered in natural or engineered settings. Here, we show that structures previously rationalized as either osmotic or crystalline coexist as a rich array of distinct colloidal phases that differ by water content, layer stacking thickness, and curvature. We present an analytical model for intermolecular potentials among water, salt and clay in both mono- and divalent electrolytes that predicts swelling pressures across high and low water activities. Our results indicate that all clay swelling is osmotic swelling, but that the osmotic pressure of charged mineral interfaces becomes attractive and dominates that of the electrolyte at high clay activities. Global energy minima are often not reached on experimental timescales due to many local energy minima that promote long-lived intermediate states with vast differences in clay, ion, and water mobilities, leading to hyperdiffusive layer dynamics driven by variable hydration-mediated interfacial charge.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2025

A time-parallel multiple-shooting method for large-scale quantum optimal control

Quantum optimal control plays a crucial role in quantum computing by providing the interface between compiler and hardware. Solving the optimal control problem is particularly challenging for multi-qubit gates, due to the exponential growth in computational complexity with the system's dimensionality and the deterioration of optimization convergence. To ameliorate the computational complexity of time-integration, this paper introduces a multiple-shooting approach in which the time domain is divided into multiple windows and the intermediate states at window boundaries are treated as additional optimization variables. Further, this enables parallel computation of state evolution across time-windows, significantly accelerating objective function and gradient evaluations. Since the initial state matrix in each window is only guaranteed to be unitary upon convergence of the optimization algorithm, the conventional gate trace infidelity is replaced by a generalized infidelity that is convex for non-unitary state matrices. Continuity of the state across window boundaries is enforced by equality constraints. A quadratic penalty optimization method is used to solve the constrained optimal control problem, and an efficient adjoint technique is employed to calculate the gradients in each iteration. We demonstrate the effectiveness of the proposed method through numerical experiments on quantum Fourier transform gates in systems with 2, 3, and 4 qubits, noting a speedup of 80x for evaluating the gradient in the 4-qubit case, highlighting the method's potential for optimizing control pulses in multi-qubit quantum systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Application of regression, variance, and density based global sensitivity methods to integrated VERA-CS and BISON simulations [Application of regression, variance, and density based global sensitivity methods to integrated VERA-CS and BISON simulations]

Uncertainty quantification (UQ) and sensitivity analyses (SA) are performed for coupled simulations between VERA-CS, a coupled pin resolved neutron transport and subchannel thermal hydraulics code, and the fuel performance code BISON. The interface between VERA-CS and BISON is performed in a multiphysics environment known as the LOCA Toolkit for U.S. light water reactors (LOTUS) currently under development at Idaho National Laboratory (INL). A focus is placed on using a variety of SA measures, including two regression based (Pearson and Spearman), one variance based (Sobol indices), and three moment independent measures (Delta moment independent measures with L 1 , L 2 , and L ∞ norms). The problem under inspection is a single assembly depletion case for three fuel cycles. The figures of merit are the minimum departure from nucleate boiling ratio (MDNBR), maximum fuel centerline temperature (MFCT), and gap conductance at peak power (GCPP). SA results show MDNBR to be linear with consistent rankings throughout the fuel cycles. MFCT is linear, but with a change in rankings at the switch from open gap to closed gap models. GCPP is nonlinear at intermediate states that coincide with the onset of contact between fuel and cladding. Furthermore, these nonlinear states allow for the showcasing of higher order SA measures over first order methods.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2017

Observation of η c ( 2 S ) → p p ¯ and search for X ( 3872 ) → p p ¯ decays

The first observation of the decay η c ( 2 S ) → p p ¯ is reported using proton–proton collision data corre-sponding to an integrated luminosity of 3.0fb –1 recorded by the LHCb experiment at centre-of-mass energies of 7 and 8 TeV. The η c (2S) resonance is produced in the decay B + →[$c\bar{c}$]K + . The product of branching fractions normalised to that for the J/ψ intermediate state, $\mathscr{R}_{η_{c}(2S)}$, is measured to be $\mathscr{R}_{η_{c}(2S)}$ ≡ $\frac{\mathscr{B}(B^{+}→η_{c}(2S)K^{+})×\mathscr{B}(η_{c}(2S)→ p\overline{p})}{\mathscr{B}(B^{+}→ J/ψ K^{+})×\mathscr{B}(J/ψ →p\overline{p})}$ = (1.58±0.33±0.09)×10 –2 , where the first uncertainty is statistical and the second systematic. No signals for the decays B + → X(3872)(→$p\overline{p}$)K + and B + →ψ(3770)(→$p\overline{p}$)K + are seen, and the 95% confidence level upper limits on their relative branching ratios are found to be $\mathscr{R}_{X(3872)}$ < 0.25 ×10 –2 and $\mathscr{R}_{ψ(3770)}$ < 0.10. In addition, the mass differences between the η c (1S)and the J/ψ states, between the η c (2S)and the ψ(2S)states, and the natural width of the η c (1S)are measured as M J/ψ – M ηc(1S) = 110.2±0.5 ±0.9 MeV, M ψ(2S) – M ηc(2S) = 52.5±1.7±0.6 MeV, Γ ηc(1S) = 34.0±1.9±1.3MeV.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Resonance contributions to radiative corrections in charged-current elastic (anti)neutrino-nucleon scattering at GeV energies

We present the first evaluation of virtual resonance contributions to the charged-current elastic (anti)neutrino-nucleon scattering at GeV energies, focusing on the dominant Δ(1232) resonance. We approximate the vector part of the N → Δ transition by the leading magnetic dipole term. Our results for the cross-section corrections at fixed neutrino energy indicate the permille-level contribution of resonance intermediate states to the elastic and radiative scattering cross sections. This calculation exhibits the expected infrared behavior of the invariant amplitudes and unpolarized cross sections. Our findings provide important insights into inelastic excitations in the charged-current elastic (anti)neutrino-nucleon scattering at GeV energies.

Electroweak interaction↗
DOE OSTI2025

Application of soot carbonization kinetics to deduce meaningful soot formation rates in premixed flat flames

Soot formation rates measured in fuel-rich premixed flat flames are frequently used to calibrate or validate chemical kinetic models of soot formation. Unfortunately, these flames feature an extended region of soot precursor particle inception and carbonization that complicates interpretation of soot measurements and leads to a fundamental inconsistency in the nature of the soot material that is modeled versus what is being measured when using non-intrusive, optical techniques. In the work presented here, previously reported data on two canonical sooting ethylene-air premixed flames at 1 atm pressure are interpreted via a new analysis approach that combines soot optical dispersion coefficient measurements with soot carbonization kinetics. This analytical approach explicitly accounts for the production of poorly ordered soot precursor particle mass and its carbonization over time in the flames, providing a clear distinction between the formation rate of precursor particles and their transformation into ordered, solid soot particulate mass. In particular, the results of the analysis show that the precursor particles form much earlier in the flame than the majority of the carbonized soot and their formation rate is two to three times faster than that of ordered soot. The results also show that particle agglomeration begins when the particles are at an intermediate state of carbonization. In conclusion, these results offer a valuable new interpretation of these important datasets and should lead to substantial improvements in the development and calibration of quantitative soot models.

Soot formation↗
DOE OSTI2017

Optimizing Crystal Size of Photosystem II by Macroseeding: Toward Neutron Protein Crystallography

It is known that photosystem II (PSII) catalyzes the photo-oxidation of water to molecular oxygen and protons. The water splitting reaction occurs inside the oxygen-evolving complex (OEC) via a Mn 4 CaO 5 cluster. To elucidate the reaction mechanism, detailed structural information for each intermediate state of the OEC is required. Despite the current high-resolution crystal structure of PSII at 1.85 Å and other efforts to follow the structural changes of the Mn 4 CaO 5 cluster using X-ray free electron laser (XFEL) crystallography in addition to spectroscopic methods, many details about the reaction mechanism and conformational changes in the catalytic site during water oxidation still remain elusive. In this study, we present a rarely found successful application of the conventional macroseeding method to a large membrane protein like the dimeric PSII core complex (dPSIIcc). Combining microseeding with macroseeding crystallization techniques allowed us to reproducibly grow large dPSIIcc crystals with a size of ~3 mm. These large crystals will help improve the data collected from spectroscopic methods like polarized extended X-ray absorption fine structure (EXAFS) and single crystal electron paramagnetic resonance (EPR) techniques and are a prerequisite for determining a three-dimensional structure using neutron diffraction.

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

Atomistic Characterization of Gramicidin Channel Formation

We investigated gramicidin A (gA) subunit dimerization in lipid bilayers using microsecond-long replica-exchange umbrella sampling simulations, millisecond-long unbiased molecular dynamics simulations, and machine learning. Our simulations led to a dimer structure that is indistinguishable from the experimentally determined gA channel structures, with the two gA subunits joined by six hydrogen bonds (6HB). The simulations also uncovered two additional dimer structures, with different gA–gA stacking orientations that were stabilized by four or two hydrogen bonds (4HB or 2HB). When examining the temporal evolution of the dimerization, we found that two bilayer-inserted gA subunits can form the 6HB dimer directly, with no discernible intermediate states, as well as through paths that involve the 2HB and 4HB dimers.

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

Phase Change-Driven Negative Activation Energies in Pd/Carbon-Based/Organic Getter Hydrogenation Reactions

In this study, the hydrogenation of 1,4-diphenylbutadiyne (DPB) blended with carbon-supported Pd (DPB–Pd/C) in the form of pellets was investigated by isothermal–isobaric experiments at 1333 Pa of H 2 and in the temperature range of 291–315 K. The extracted kinetics were then used in conjunction with a complementary constant rate of H 2 input experimentation to model the performance of a DPB-catalysis/support system as a function of temperature and H 2 partial pressure. First-principles density functional theory (DFT) calculations were also performed to shed light on the molecular level energetics of DPB and its intermediate states. A seemingly puzzling formation of alternate positive activation energy barrier (higher reaction rate with higher temperature) and negative activation energy barrier (higher reaction rate with lower temperature) zones during the hydrogenation process was discovered. However, this observed phenomenon can be logically explained in terms of the associated phase changes and H 2 transport in the material. This work provides a good illustration of a rarely encountered chemical process with a negative activation energy barrier.

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

Active-Site Environmental Factors Customize the Photophysics of Photoenzymatic Old Yellow Enzymes

The development of non-natural photoenzymatic systems has reinvigorated the study of photoinduced electron transfer (ET) within protein active sites, providing new and unique platforms for understanding how biological environments affect photochemical processes. Here, we use ultrafast spectroscopy to compare the photoinduced electron transfer in known photoenzymes. 12-Oxophytodienoate reductase 1 (OPR1) is compared to Old Yellow Enzyme 1 (OYE1) and morphinone reductase (MR). The latter enzymes are structurally homologous to OPR1. We find that slight differences in the amino acid composition of the active sites of these proteins determine their distinct electron-transfer dynamics. Our work suggests that the inside of a protein active site is a complex/heterogeneous dielectric network where genetically programmed heterogeneity near the site of biological ET can significantly affect the presence and lifetime of various intermediate states. Our work motivates additional tunability of Old Yellow Enzyme active-site reorganization energy and electron-transfer energetics that could be leveraged for photoenzymatic redox approaches.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Oxygen-Promoted Methane Activation on Copper

The role of oxygen in the activation of C–H bonds in methane on clean and oxygen-precovered Cu(111) and Cu 2 O(111) surfaces was studied with combined in situ near-ambient-pressure scanning tunneling microscopy and X-ray photoelectron spectroscopy. Activation of methane at 300 K and “moderate pressures” was only observed on oxygen-precovered Cu(111) surfaces. Density functional theory calculations reveal that the lowest activation energy barrier of C–H on Cu(111) in the presence of chemisorbed oxygen is related to a two-active-site, four-centered mechanism, which stabilizes the required transition-state intermediate by dipole–dipole attraction of O–H and Cu–CH 3 species. Furthermore, the C–H bond activation barriers on Cu 2 O(111) surfaces are large due to the weak stabilization of H and CH 3 fragments.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2023

Amine-Thiol/Selenol Chemistry for Efficient and Stable Perovskite Solar Cells

Controlling the crystallization of perovskites is imperative to reduce defect densities in perovskite thin films and extend device lifetimes. In this work, combinations of amine and chalcogenide ligands were introduced in the sequential deposition method to fabricate highly crystalline and orientated formamidinium lead iodide thin films with reduced defect densities and increased charge carrier lifetimes. The dual additives can tune the perovskite intermediate state and control the crystallization leading to devices with improved efficiencies and stabilities. While thiophenol failed to prevent the amine ligand from degrading the perovskite precursors, benzene selenol combinations with amine-ligands drastically changed the solution chemistry to increase the PbI 2 conversion to highly crystalline and orientated α-FAPbI 3 films with lower defect densities. X-ray photoelectron spectroscopy studies reveal benzene selenol evaporates from the thin film leaving behind a modified surface, which is associated with the amine additive. These results indicate the amine selection can be used to tune the surface properties. Lastly, we propose a highly tunable I 2 reduction strategy using chalcogenide chemistry to help enable the realization of perovskite solar cells with high performance and stability.

defects↗
DOE OSTI2015

Direct Experimental Probe of the Ni(II)/Ni(III)/Ni(IV) Redox Evolution in LiNi 0.5 Mn 1.5 O 4 Electrodes

The LiNi 0.5 Mn 1.5 O 4 spinel is an appealing cathode material for next generation rechargeable Li-ion batteries due to its high operating voltage of ~4.7 V (vs Li/Li + ). Although it is widely believed that the full range of electrochemical cycling involves the redox of Ni(II)/(IV), it has not been experimentally clarified whether Ni(III) exists as the intermediate state or a double-electron transfer takes place. Here, combined with theoretical calculations, we show unambiguous spectroscopic evidence of the Ni(III) state when the LiNi 0.5 Mn 1.5 O 4 electrode is half charged. This provides a direct verification of single-electron-transfer reactions in LiNi 0.5 Mn 1.5 O 4 upon cycling, namely, from Ni(II) to Ni(III), then to Ni(IV). Additionally, by virtue of its surface sensitivity, soft X-ray absorption spectroscopy also reveals the electrochemically inactive Ni 2+ and Mn 2+ phases on the electrode surface. Our work provides the long-awaited clarification of the single-electron transfer mechanism in LiNi 0.5 Mn 1.5 O 4 electrodes. Furthermore, the experimental results serve as a benchmark for further spectroscopic characterizations of Ni-based battery electrodes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗