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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Transverse Kinematic Imbalance in MicroBooNE's New nue CC0pi Measurements

Neutrino-nucleus cross section measurements require accurate modelling of neutrino interactions. Neutrino beams are not monoenergetic, and the energy of each interaction must instead be modelled using nuclear interaction assumptions. This introduces significant systematic uncertainty into cross section measurements. Effects such as Fermi motion, nuclear correlations, and final-state interactions (FSI) smear the underlying quasi-elastic scattering signal, making it difficult to disentangle genuine quasi-elastic kinematics from nuclear effects across the full range of interaction channels (QE, MEC, RES, DIS) probed in these measurements. Transverse Kinematic Imbalance (TKI) variables, such as $\delta p_T$ and $\delta \alpha_T$, probe this same phase space by exploiting the fact that the incoming neutrino has zero transverse momentum ($\vec{p}_T^{\,\nu} = 0$). Any measured transverse imbalance in the final state therefore arises from nuclear effects rather than from uncertainty in the incident neutrino energy, allowing cross section measurements to select a phase space that is rich in quasi-elastic-like events with minimal contamination from FSI and other nuclear effects, independent of energy reconstruction. Recent unfolded MicroBooNE cross section measurements of electron-neutrino charged-current interactions with zero pions and at least one proton ($\nu_e$ CC0$\pi$, 1eNp0$\pi$) show that several leading nuclear interaction generators (including GENIE variants, NuWro, GiBUU, and NEUT) reproduce the differential cross section in electron energy reasonably well, but consistently struggle to describe the differential cross section in the cosine of the leading proton's angle, yielding lower $p$-values across all seven generators tested. This tension points to a more fundamental, kinematics-driven disagreement between data and generators that is not visible in energy-only cross section observables. This is precisely the regime TKI variables are designed to probe. Following previous TKI cross section measurements with muon-neutrino data in MicroBooNE, this poster presents the case for extending the TKI framework to electron-neutrino cross section measurements as a next step to isolate and characterize the source of the observed generator tension in proton kinematics.

Burridge, Jessica [U. Manchester (main)] (ORCID:00↗
DOE OSTI2023

Optimizing cloud motion estimation on the edge with phase correlation and optical flow

Abstract. Phase correlation (PC) is a well-known method for estimating cloud motion vectors (CMVs) from infrared and visible spectrum images. Commonly, phase shift is computed in the small blocks of the images using the fast Fourier transform. In this study, we investigate the performance and the stability of the blockwise PC method by changing the block size, the frame interval, and combinations of red, green, and blue (RGB) channels from the total sky imager (TSI) at the United States Atmospheric Radiation Measurement user facility's Southern Great Plains site. We find that shorter frame intervals, followed by larger block sizes, are responsible for stable estimates of the CMV, as suggested by the higher autocorrelations. The choice of RGB channels has a limited effect on the quality of CMVs, and the red and the grayscale images are marginally more reliable than the other combinations during rapidly evolving low-level clouds. The stability of CMVs was tested at different image resolutions with an implementation of the optimized algorithm on the Sage cyberinfrastructure test bed. We find that doubling the frame rate outperforms quadrupling the image resolution in achieving CMV stability. The correlations of CMVs with the wind data are significant in the range of 0.38–0.59 with a 95 % confidence interval, despite the uncertainties and limitations of both datasets. A comparison of the PC method with constructed data and the optical flow method suggests that the post-processing of the vector field has a significant effect on the quality of the CMV. The raindrop-contaminated images can be identified by the rotation of the TSI mirror in the motion field. The results of this study are critical to optimizing algorithms for edge-computing sensor systems.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Two-dimensional overdamped fluctuations of the soft perovskite lattice in CsPbBr 3

Lead halide perovskites exhibit structural instabilities and large atomic fluctuations thought to impact their optical and thermal properties, yet detailed structural and temporal correlations of their atomic motions remain poorly understood. Here, these correlations are resolved in CsPbBr 3 crystals using momentum-resolved neutron and X-ray scattering measurements as a function of temperature, complemented with first-principles simulations. We uncover a striking network of diffuse scattering rods, arising from the liquid-like damping of low-energy Br-dominated phonons, reproduced in our simulations of the anharmonic phonon self-energy. Here, these overdamped modes cover a continuum of wave vectors along the edges of the cubic Brillouin zone, corresponding to two-dimensional sheets of correlated rotations in real space, and could represent precursors to proposed two-dimensional polarons. Further, these motions directly impact the electronic gap edge states, linking soft anharmonic lattice dynamics and optoelectronic properties. These results provide insights into the highly unusual atomic dynamics of halide perovskites, relevant to further optimization of their optical and thermal properties.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Mechanism of tethered agonist-mediated signaling by polycystin-1

Mutations of polycystin-1 (PC1) are the major cause (85% of cases) of autosomal dominant polycystic kidney disease (ADPKD), which is the fourth leading cause of kidney failure. PC1 is thought to function as an atypical G protein-coupled receptor, yet the mechanism by which PC1 regulates G-protein signaling remains poorly understood. A significant portion of ADPKD mutations of PC1 encode a protein with defects in maturation or reduced function that may be amenable to functional rescue. In this work, we have combined complementary biochemical and cellular assay experiments and accelerated molecular simulations, which revealed an allosteric transduction pathway in activation of the PC1 C-terminal fragment. Our findings will facilitate future rational drug design efforts targeting the PC1 signaling function. Polycystin-1 (PC1) is an important unusual G protein-coupled receptor (GPCR) with 11 transmembrane domains, and its mutations account for 85% of cases of autosomal dominant polycystic kidney disease (ADPKD). PC1 shares multiple characteristics with Adhesion GPCRs. These include a GPCR proteolysis site that autocatalytically divides these proteins into extracellular, N-terminal, and membrane-embedded, C-terminal fragments (CTF), and a tethered agonist (TA) within the N-terminal stalk of the CTF that is suggested to activate signaling. However, the mechanism by which a TA can activate PC1 is not known. Here, we have combined functional cellular signaling experiments of PC1 CTF expression constructs encoding wild type, stalkless, and three different ADPKD stalk variants with all-atom Gaussian accelerated molecular dynamics (GaMD) simulations to investigate TA-mediated signaling activation. Correlations of residue motions and free-energy profiles calculated from the GaMD simulations correlated with the differential signaling abilities of wild type and stalk variants of PC1 CTF. They suggested an allosteric mechanism involving residue interactions connecting the stalk, Tetragonal Opening for Polycystins (TOP) domain, and putative pore loop in TA-mediated activation of PC1 CTF. Key interacting residues such as N3074–S3585 and R3848–E4078 predicted from the GaMD simulations were validated by mutagenesis experiments. Together, these complementary analyses have provided insights into a TA-mediated activation mechanism of PC1 CTF signaling, which will be important for future rational drug design targeting PC1.

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

Ion Conductivity and Correlations in Model Salt-Doped Polymers: Effects of Interaction Strength and Concentration

Correlated anion and cation motion can greatly reduce the overall ion conductivity in electrolytes versus the ideal conductivity calculated based on the diffusion constants alone. Using coarse-grained molecular dynamics simulations, we calculate conductivity and the degree of uncorrelated ion motion in salt-doped homopolymers and block copolymers as a function of concentration and interaction strengths. Calculating conductivity from ion mobility under an applied electric field increases accuracy versus the typical use of fluctuation dissipation relationships in equilibrium simulations. In typical electrolytes, correlation in cation-anion motion is often expected to be reduced at low ion concentrations. Yet, for these polymer electrolytes with strong ion-polymer and ion-ion interactions, we find cation-anion motion is more correlated at lower concentrations when other variables are held constant. We show this phenomenon is related to the slower ion cluster relaxation rate at low concentrations rather than the static spatial state of ion aggregation or the fraction of free ions.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Asymmetric Composition of Ionic Aggregates and the Origin of High Correlated Transference Number in Water-in-Salt Electrolytes

"Water-in-salt" electrolytes open up exciting new avenues for expanding the electrochemical window of aqueous electrolytes. We investigated the solvation structure and dynamics of highly concentrated lithium bis(trifluoromethane)sulfonimide aqueous electrolyte using experimentally corroborated molecular dynamics simulations. The simulations revealed that the heterogeneous structure of the electrolyte comprises percolating networks of ion and water domains/aggregates. Interestingly, the ionic regions are composed of more TFSI - ions than Li + ions. The Li + -ion transport mechanism was further explored. Li + ions can hop along the coordinated TFSI- ions in the ionic aggregates. The calculated correlated transference number of the 20 m electrolyte is similar to 0.32, which is reasonably high for the high concentration due to a weak negative correlation between the motion of cations and anions within the heterogeneous microscopic domains. These molecular dynamics results connect the heterogeneous structure of the electrolyte to the correlated dynamics of the Li + ion and provide a new understanding of the Li + -ion transport mechanism in this novel electrolyte.

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

Low-temperature paddlewheel effect in glassy solid electrolytes

Glasses are promising electrolytes for use in solid-state batteries. Nevertheless, due to their amorphous structure, the mechanisms that underlie their ionic conductivity remain poorly understood. Here, ab initio molecular dynamics is used to characterize migration processes in the prototype glass, 75Li2S–25P2S5. Lithium migration occurs via a mechanism that combines concerted motion of lithium ions with large, quasi-permanent reorientations of PS4 3- anions. This latter effect, known as the ‘paddlewheel’ mechanism, is typically observed in high temperature crystalline polymorphs. In contrast to the behavior of crystalline materials, in the glass paddlewheel dynamics contribute to Lithium-ion mobility at room temperature. Paddlewheel contributions are confirmed by characterizing spatial, temporal, vibrational, and energetic correlations with Lithium motion. Furthermore, the dynamics in the glass differ from those in the stable crystalline analogue, γ-Li3PS4, where anion reorientations are negligible and ion mobility is reduced. These data imply that glasses containing complex anions, and in which covalent network formation is minimized, may exhibit paddlewheel dynamics at low temperature. Consequently, these systems may be fertile ground in the search for new solid electrolytes.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Pump and ionizing-probe dynamics in a simultaneous treatment of electronic and nuclear motion in LiH

The dissociative single ionization of the LiH molecule using a two-color UV-UV pump-probe scheme is simulated in ab initio calculations demonstrating how the dynamics initiated on intermediate Rydberg states of diatomic molecules can be imaged by such experiments. The theoretical treatment combines nuclear motion with highly correlated descriptions of electronic continua and bound electronic states. Nuclear dynamics on Rydberg states are only weakly reflected by changes in photoelectron energies ejected by time-delayed ionizing pulses if the Rydberg potential curves parallel those of the ion states being produced. However, coincidence measurements guided by knowledge of the photoionization amplitudes as a function of internuclear distance can still reveal intermediate-state dynamics in pump-probe experiments.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Quantitative comparison between sub-millisecond time resolution single-molecule FRET measurements and 10-second molecular simulations of a biosensor protein

Molecular Dynamics (MD) simulations seek to provide atomic-level insights into conformationally dynamic biological systems at experimentally relevant time resolutions, such as those afforded by single-molecule fluorescence measurements. However, limitations in the time scales of MD simulations and the time resolution of single-molecule measurements have challenged efforts to obtain overlapping temporal regimes required for close quantitative comparisons. Achieving such overlap has the potential to provide novel theories, hypotheses, and interpretations that can inform idealized experimental designs that maximize the detection of the desired reaction coordinate. Here, we report MD simulations at time scales overlapping with in vitro single-molecule Förster (fluorescence) resonance energy transfer (smFRET) measurements of the amino acid binding protein LIV-BP SS at sub-millisecond resolution. Computationally efficient all-atom structure-based simulations, calibrated against explicit solvent simulations, were employed for sampling multiple cycles of LIV-BP SS clamshell-like conformational changes on the time scale of seconds, examining the relationship between these events and those observed by smFRET. The MD simulations agree with the smFRET measurements and provide valuable information on local dynamics of fluorophores at their sites of attachment on LIV-BP SS and the correlations between fluorophore motions and large-scale conformational changes between LIV-BP SS domains. We further utilize the MD simulations to inform the interpretation of smFRET data, including Förster radius (R 0 ) and fluorophore orientation factor (κ 2 ) determinations. The approach we describe can be readily extended to distinct biochemical systems, allowing for the interpretation of any FRET system conjugated to protein or ribonucleoprotein complexes, including those with more conformational processes, as well as those implementing multi-color smFRET.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Q-VR: System-Level Design for Future Mobile Collaborative Virtual Reality

High Quality Mobile Virtual Reality (VR) is what the incoming graphics technology era demands: users around the world, regardless of their hardware and network conditions, can all enjoy the immersive virtual experience. However, the state-of-the-art software-based mobile VR designs cannot fully satisfy the realtime performance requirements due to the highly interactive nature of user's actions and complex environmental constraints during VR execution. Inspired by the unique human visual system effects and the strong correlation between VR motion features and realtime hardware-level information, we propose Q-VR, a novel dynamic collaborative rendering solution via software-hardware co-design for enabling future low-latency high-quality mobile VR. At software-level, Q-VR provides flexible high-level tuning interface to reduce network latency while maintaining user perception. At hardware-level, Q-VR accommodates a wide spectrum of hardware and network conditions across users by effectively leveraging the computing capability of the increasingly powerful VR hardware. Extensive evaluation on real-world games demonstrates that Q-VR can achieve an average end-to-end performance speedup of 3.4x (up to 6.7x) over the traditional local rendering design in commercial VR devices, and a 4.1x frame rate improvement over the state-of-the-art static collaborative rendering.

Xie, Chenhao↗
DOE OSTI2024

Responses of summer mesoscale convective systems to irrigation over the North China Plain based on convection-permitting model simulations

Extensive irrigation activities in the North China Plain (NCP) significantly influence regional weather and climate. However, previous studies focusing on the NCP were primarily based on coarse-resolution models, which are unable to explicitly resolve convection systems, causing large uncertainty in precipitation simulations. In this study, a convection-permitting model coupled with a dynamic irrigation scheme is utilized to investigate the impacts of irrigation on summertime mesoscale convective systems (MCSs) over the NCP. Sensitivity experiments with irrigation off and on are conducted for 5 summers and an MCS identification and tracking algorithm is applied to both satellite observations and model simulations. We find that incorporating irrigation in the model increases MCS precipitation, which agrees more with observations. The probability distributions of MCS lifetime, area, propagation speed, and intensity are all better simulated with irrigation. Irrigation increases the occurrence frequency of MCSs throughout the entire day. The nighttime increase is partly because of more frequent local initiation of MCS developed from isolated deep convection, while the daytime increase is mainly attributed to the changes in MCSs initiating elsewhere and then propagating to the NCP. On average, irrigation induces additional moisture that is more thermodynamically favorable for precipitation, but this effect is partially offset by the weakened ascending air motion primarily caused by irrigation surface cooling. Compared to weak MCS precipitation events, strong MCS precipitation events experience greater enhancement in precipitation intensity when including irrigation because the offset effect from the change in large-scale ascending air motion is insignificant. In addition, irrigation makes the variation of MCS precipitation intensity more correlated with the variation in ascending motion but less correlated with that in atmospheric moisture. Our results suggest the pronounced impacts of irrigation on MCSs over the NCP which should be included in numerical models to improve regional precipitation simulation and prediction.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Quantifying Site Effects and Their Influence on Earthquake Source Parameter Estimations Using a Dense Array in Oklahoma

We investigate the effects of site response on source parameter estimates using earthquakes recorded by the LArge-n Seismic Survey in Oklahoma (LASSO). While it is well known that near-surface unconsolidated sediments can cause an apparent breakdown of earthquake self-similarity, the influence of laterally varying site conditions remains unclear. We analyze site conditions across the 1825-station array on a river plain within an area of 40 km by 23 km using vertical ground motions from 14 regional earthquakes. While the source radiation pattern controls P-wave ground motions below 8 Hz, the surface geology correlates with P-wave ground motions above 8 Hz and S-wave ground motions at 2–21 Hz. Stations installed in alluvial sediments have vertical ground motions that can exceed three times the array median. We use the variation of ground motion of regional earthquakes across the array as a proxy for site effects. The corner frequencies and stress drops of local earthquakes ( M L = 0.01–3) estimated using a standard single-spectra approach show negative correlations with the site-effect proxy, while the seismic moments show positive correlations. In contrast, the spectral-ratio approach effectively shows no correlation. The overall bias is small as expected for this relatively homogeneous structure; accurate estimation of site-related biases requires at least 30 stations. Correcting for site-related biases reduces the standard deviations of the source parameters by less than 13% of the total variations. Remaining variations are partially associated with source directivity and model misfits— as small earthquakes can have complex ruptures.

58 GEOSCIENCES↗
DOE OSTI2020

Modeling the dynamics of phospholipids in the fluid phase of liposomes

Here, we present the derivation of a new model to describe neutron spin echo spectroscopy and quasi-elastic neutron scattering data on liposomes. We compare the new model with existing approaches and benchmark it with experimental data. The analysis indicates the importance of including all major contributions in the modeling of the intermediate scattering function. Simultaneous analysis of the experimental data on lipids with full contrast and tail contrast matched samples reveals highly confined lipid tail motion. A comparison of their dynamics demonstrates the statistical independence of tail-motion and height–height correlation of the membrane. A more detailed analysis indicates that the lipid tail relaxation is confined to a potential with cylindrical symmetry, in addition to the undulation and diffusive motion of the liposome. Despite substantial differences in the chemistry of the fatty acid tails, the observation indicates a universal behavior. The analysis of partially deuterated systems confirms the strong contribution of the lipid tail to the intermediate scattering function. Within the time range from 5 to 100 ns, the intermediate scattering function can be described by the height–height correlation function. The existence of the fast-localized tail motion and the contribution of slow translational diffusion of liposomes determine the intermediate scattering function for t < 5 ns and t > 100 ns, respectively. Taking into account the limited time window lowers the bending moduli by a factor of 1.3 (DOPC) to 2 (DMPC) compared to the full range.

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

Mapping structures and dynamics with frequency-correlated diffusion exchange

Understanding molecular motion in diffusion-driven complex environments is critical for designing sustainable materials and improving chemical processes. Here, we introduce a multidimensional nuclear magnetic resonance (NMR) method that captures how molecular populations exchange across different dynamic regimes. By extending the modulated gradient spin-echo technique to include frequency-frequency correlations, our approach reveals diffusion pathways that are otherwise obscured in heterogeneous systems. Implemented on a unilateral NMR magnet, the method eliminates gradient pulsing constraints and accesses dynamics in the kilohertz regime. We apply this technique to swelling and acid-catalyzed deconstruction of cross-linked and linear polymers to observe how structural heterogeneity evolves over time. By linking molecular motion to topology and chemical state, we extract physical metrics such as fractal surface dimensionality and reaction wavefront velocity, properties inaccessible with standard diffusion measurements. This work expands the capabilities of NMR for probing soft matter, with implications for polymer recycling and materials design.

Fricke, Sophia N. [University of California, Berke↗
DOE OSTI2020

Hydrodynamic and frictional modulation of deformations in switchable colloidal crystallites

Displacive transformations in colloidal crystals may offer a pathway for increasing the diversity of accessible configurations without the need to engineer particle shape or interaction complexity. To date, binary crystals composed of spherically symmetric particles at specific size ratios have been formed that exhibit floppiness and facile routes for transformation into more rigid structures that are otherwise not accessible by direct nucleation and growth. There is evidence that such transformations, at least at the micrometer scale, are kinetically influenced by concomitant solvent motion that effectively induces hydrodynamic correlations between particles. Here, we study quantitatively the impact of such interactions on the transformation of binary bcc-CsCl analog crystals into close-packed configurations. We first employ principal-component analysis to stratify the explorations of a bcc-CsCl crystallite into orthogonal directions according to displacement. We then compute diffusion coefficients along the different directions using several dynamical models and find that hydrodynamic correlations, depending on their range, can either enhance or dampen collective particle motions. These two distinct effects work synergistically to bias crystallite deformations toward a subset of the available outcomes.

42 ENGINEERING↗
DOE OSTI2021

An LES study of secondary motion and wall shear stresses in a pipe bend

In this study, large-eddy simulations (LES) of a single-phase, turbulent flow in a 90 ° pipe bend are performed at three Reynolds numbers (5300, 27 000, and 45 000) to investigate the correlation between secondary flow motion and wall shear stresses, which is suspected to be a potential mechanism responsible for material erosion. The isothermal flows are validated against available experimental and numerical data first. The snapshot proper orthogonal decomposition (POD) is applied for the medium and high Reynolds number flows to identify the secondary flow motions and the oscillation of the Dean vortices that are found to cause swirl-switching. Distinguished frequencies of the POD time coefficients at Strouhal numbers of 0.25 and 0.28 are identified for Reynolds numbers at 27 000 and 45 000, respectively. Moreover, shear stress on the pipe wall and the associated power spectral density are obtained and shown to have the same oscillating frequency as the swirl-switching.

42 ENGINEERING↗
DOE OSTI2023

Domain wall motion across microstructural features in polycrystalline ferroelectric films

This paper describes the effect of microstructural features such as grain boundaries and triple points on the pinning of domain wall motion in perovskite Pb(Zr 0.52 Ti 0.48 )O 3 (PZT) films on polycrystalline SrRuO 3 /SrTiO 3 substrates. Here, spatial variability in the collective domain wall dynamics was assessed using non-linearity mapping via Band Excitation Piezoresponse Force Microscopy (BE-PFM). Collocating the non-linearity maps with triple point locations (as visualized by EBSD) allowed for exploration of the effects that local microstructure (e.g., grain boundary) have on domain wall motion. It was found that the extrinsic behavior varied with both the misorientation angle and the proximity to the grain boundary. The width of influence of individual grain boundaries on the motion of domain walls was a function of the character of the grain boundary; random grain boundaries exhibit deeper minima in α d /d 33,initial and larger widths of influence (up to 905 nm) compared to coincident site lattice (CSL) boundaries (up to 572 nm). Additionally, triple points containing larger numbers of random boundaries exhibited non-Rayleigh behavior to greater distances, suggesting that the triple point provides either a deep potential minimum or a region where domain wall motion is unfavorable.

36 MATERIALS SCIENCE↗