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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 361 records · Page 20
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Hydration-Controlled Proton Transport in Respiratory Complex I

Proton pumping by respiratory complex I is one essential element for generating the proton motive force that drives ATP synthesis in mitochondria. Although it is understood that electrons from NADH reduce ubiquinone at the peripheral arm and that four protons are transferred in the membrane domain, the mechanism by which this redox reaction initiates proton translocation remains unclear. A lateral pathway linking the quinone binding site to the membrane domain via ND1, ND3, and ND4L subunits has been proposed as a possible initial path of an excess proton. However, experimental structures indicate that the hydration connectivity between D66 ND3 and E34 ND4L is comparatively weaker than in neighboring segments, suggesting a potential regulatory point for proton transfer. Using multiscale reactive molecular dynamics (MS-RMD) and a water wire connectivity metric, we directly simulate proton transport through this region as coupled to the hydration by water molecules. Our results reveal that proton transfer is thermodynamically feasible when transient hydration aligns with the presence of an excess proton, revealing the strong coupling between hydration and proton transfer (PT) in this region of Complex I. These findings support a model where proton injection enhances local hydration, dynamically opening the pathway for proton transfer and regulating the onset of proton pumping in Complex I.

Chemical structure↗
DOE OSTI2026

Nanoarchitectonic Semiconductor–Bio Hybrid Systems with Enhanced Charge Transfer for Hydrogen Peroxide Production

Nanoarchitectonics offers a systematic approach to creating an artificial framework by integrating different multiscale components such as semiconductor lattices and biological substances. However, most nanoarchitectonic abiotic-biotic hybrid systems have intrinsic limitations in imparting nonequilibrium biological features into semiconductor lattices at the nanoscale. Here, in this study, we report a new nanoarchitectonic system integrating bismuth oxychloride (BiOCl) nanosheets with purple membrane (PM) patches. PM is an archaeal subcellular fraction capable of unidirectionally transferring photogenerated charge carriers to its surroundings at the nanoscale independent of archaeal metabolism and retaining this dynamic functionality after isolation from living archaea. Microscopy, spectroscopy, electrochemical, and synchrotron X-ray scattering analyses verify that the nanoarchitectonic hybridization between BiOCl and PM generates a vertical heterostructure, thereby enhancing photogenerated charge-carrier dynamics and enabling the associated photocatalytic capacity. The resulting PM-BiOCl hybrid nanosheets efficiently convert dioxygen into hydrogen peroxide through a two-electron and two-proton transfer process under ambient conditions while simultaneously converting ethylene glycol into value-added chemicals. This study presents a nanoarchitectonic approach that leverages the photogenerated charge-carrier dynamics of the archaeal subcellular fractions to modulate the optoelectronic and catalytic capacity limitations of semiconductors.

catalysis↗
DOE OSTI2026

How Does Water Dissociation Work in Bipolar Membranes?

Bipolar membranes (BPMs) create counteracting spatial gradients of pH and electrostatic potential in electrochemical systems, enabling applications in pH regulation, electrocatalysis, and separations. At the polarized junction of a BPM the water dissociation (WD, 2H2O ⇌ H3O+ + OH-) reaction can be driven, but it remains poorly understood. In this Perspective, we integrate molecular insights from bulk-water autoionization and the associated field effects with continuum descriptions of BPM electrostatics and experimental WD kinetic analyses to describe possible mechanisms of voltage-driven WD. Pristine BPM junctions highlight both the limits of primarily electric-field-driven WD and the practical challenges of junction stability at extreme reverse bias. Introducing heterogeneous catalyst layers, commonly metal oxides and graphene oxides, accelerates WD by orders of magnitude through hypothesized coupled effects in which surface acid-base functionality and high-density hydroxyl sites mediate proton-transfer steps, and catalyst mobile electronic/ionic charges redistribute the junction electric potential drop to shape the local electric fields and reactive microenvironments. Kinetic analyses suggest two regimes of heterogeneous WD mechanism, including field-driven ordering of interfacial water and a Second-Wien-Effect dissociation-barrier lowering. We conclude by defining the key unknown variables (local pH, electrostatic potential, catalyst charge state and relationships among mechanisms) and outlining experimental and multiscale modeling strategies needed for predictive WD catalysis and for controlling related ion-transfer reactions.

Wu, Yifan↗
DOE OSTI2026

Hierarchical Chiral Self-Assembly of Nanocylinders Composed of Sequence-Defined Mesogenic Dimers

Chiral ensembles can arise through supramolecular curvature that resolves geometric frustrations in the packing of bent, achiral molecular or colloidal building blocks. Here, we leverage orthogonal protection−deprotection click chemistry to create sequence-defined mesogenic heterodimers exhibiting emergent chirality. We compare the hierarchical self-assembly of the synthesized asymmetric, achiral heterodimers, which differ only in the position of a methyl substituent. Both dimers form chiral spherulites composed of nanocylinders. However, the detailed arrangement of nanocylinders depends on the position of the methyl substituent and the crystallization conditions. Despite the chemical similarity, in one dimer, two crystalline forms are optically active. They form conglomerates of dextrorotatory and levorotatory spherulites. The other dimer forms more highly anisotropic spherulites that mask circular birefringence arising from the misorientation of nanocylinders, while mapping of nanocylinder directors reveals a sense at the spherulite surface. We propose that differences in nanocylinder arrangements may arise from changes in nanocylinder curvature and dimensions dictated by the methyl substituent position, inducing chirality. These results demonstrate multiscale hierarchical assembly relevant to dense systems of tubular structures and highlight the role of sequence and molecular design in directing the bottom-up hierarchical self-assembly and chirality of mesogenic systems.

Alkyls↗
DOE OSTI2026

pH-Dependent Vibrational Dynamics Drives Excited-State Quenching in the Phycobiliprotein Complex PC645

Phycocyanin 645 (PC645) is a closed-form lightharvesting complex found in the lumen of the photosynthetic membrane of cryptophyte algae. These peripheral antenna complexes contain bilin chromophores that absorb sunlight and transfer excitation energy to the core antenna complexes embedded in the thylakoid membrane. The location of cryptophyte antenna complex on the luminal side of the membrane is unusual. During photosynthetic activity, the pH of the lumen drops, by up to two pH units. There is little known about how this pH-change affects the light-harvesting complexes. In this study, we report multiscale simulations using a computationally efficient density functional tight-binding framework to investigate the spectroscopy and excitation energy transfer in the PC645 complex. Complementary experiments were conducted using both steady-state and time-resolved spectroscopic measurements at low, neutral, and high pH values. Our study shows that (de)protonation of specific bilin pigments, namely, the mesobiliverdins (MBVs), modulates the excitation energies, excitonic couplings, and spectral densities. These changes cause excitation transfer rates to increase by up to a factor of two to three, leading to pH-dependent energy transfer pathways in the complex. Using this model, we calculated the pH-dependent fluorescence quantum yield of the system, obtaining quantitative agreement with the experimental results. These computational simulations, supported by experiments, identify MBVs as a more prominent excitation sink than previously realized, and that this role is tuned by pH.

Maity, Sayan [Constructor Univ., Bremen (Germany);↗
DOE OSTI2025

Unsteady Land-Sea Breeze Circulations in the Presence of a Synoptic Pressure Forcing

Unsteady land-sea breezes (LSBs) that result from time-varying surface temperature contrasts Δθ(t) are explored in the presence of a constant synoptic pressure forcing, M g , oriented from sea to land (α = 0°) or land to sea (α = 180°). Large eddy simulations reveal the development of four distinctive regimes, depending on the joint interaction between M g , α, and Δθ(t) in modulating the fine-scale dynamics. Time lags, computed as the shifts that maximize correlation coefficients of the velocity between the unsteady and the corresponding steady scenarios at Δθ = Δθ max , are found to be significant and to extend 2 hr longer for α = 0° compared to α = 180°. These diurnal dynamics result in nonequilibrium conditions that are significantly affected by the flow history, and that behave differently over the two patches for the different α’s. Turbulence is found to be out of equilibrium with the mean flow, and the mean itself is found to be out of equilibrium with the thermal forcing. The sea surface heat flux is consistently more sensitive than its land counterpart to the time-varying external forcing Δθ(t), and more so for synoptic forcing from land to sea (α = 180°). Hence, although the land reaches equilibrium faster, the sea patch is found to exert a stronger control on the turbulence-mean flow equilibrium response. Finally, the vertical velocity profile at the shore and shore-normal velocity transects at the first grid level are shown to encode the multiscale regimes of the LSBs evolution and can thus be used to identify these regimes using k-means clustering.

58 GEOSCIENCES↗
DOE OSTI2024

Vertically Resolved Analysis of the Madden-Julian Oscillation Highlights the Role of Convective Transport of Moist Static Energy

We simulate the Madden-Julian oscillation (MJO) over an aquaplanet with uniform surface temperature using the multiscale modeling framework (MMF) configuration of the Energy Exascale Earth System Model (E3SM-MMF). The model produces MJO-like features that have a similar spatial structure and propagation behavior to the observed MJO. To explore the processes involved in the propagation and maintenance of these MJO-like features, we perform a vertically resolved moist static energy (MSE) analysis for the MJO (Yao et al., 2022, https://doi.org/10.1175/jas-d-20-0254.1). Unlike the column-integrated MSE analysis, our method emphasizes the local production of MSE variance and quantifies how individual physical processes amplify and propagate the MJO's characteristic vertical structure. We find that radiation, convection, and boundary layer (BL) processes all contribute to maintaining the MJO, balanced by the large-scale MSE transport. Furthermore, large-scale dynamics, convection, and BL processes all contribute to the propagation of the MJO, while radiation slows the propagation. Additionally, we perform mechanism-denial experiments to examine the role of radiation and associated feedbacks in simulating the MJO. We find that the MJO can still self-emerge and maintain its characteristic structures without radiative feedbacks. This study highlights the role of convective MSE transport in the MJO dynamics, which was overlooked in the column-integrated MSE analysis.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Comparison of the Distribution of the In Situ Ring Current Density Based on Magnetic Field Observations From THEMIS, MMS and Cluster

Abstract We review and extend previous work on the ring current density distribution by applying the curlometer technique to multi‐spacecraft magnetic field data on different spatial scales, directly comparing the results of three space missions: Time History of Events and Macroscale Interactions during Substorms (THEMIS), The Magnetospheric Multiscale (MMS) and Cluster, that have so far accrued decades of data on a range of spatial separation scales. We suggest that the statistical results of Cluster data over two decades can illustrate well the overall form of the ring current (in the ring plane), but can underestimate the current density, while THEMIS (partially) and MMS are able to observe the detailed structure of the ring current and indeed show different behavior on some (smaller) spatial scales. These results suggest that, in addition to the local time and radial form, reported previously, the morphology of the ring current may also depend on magnetic latitude, as influenced by the tilt angle between the inner and outer magnetic fields.

Tan, X. [School of Space and Earth Sciences Beihan↗
DOE OSTI2025

Properties of Lower Hybrid Drift Waves and Energy Transfer Near and Inside the Magnetic Reconnection Electron Diffusion Regions

Here, we investigate properties of lower hybrid drift waves (LHDWs) near and inside the electron diffusion regions in 17 magnetopause and 9 magnetotail reconnection events using Magnetospheric MultiScale (MMS) mission observations. Our analysis show that LHDW type depend on the electron beta, as electron beta increases LHDWs become more electromagnetic in nature. The energy transfer from electromagnetic fields to particles is higher in electrostatic LHDWs and it is largely in parallel direction with respect to the local magnetic field. Linear dispersion analysis shows that electrostatic LHDWs are perpendicular propagating while electromagnetic waves propagate in oblique directions and the normalized wavenumber of all LHDW types falls within 0.5–0.8 range. A simple estimate on the LHDW nonlinear saturation suggests a possibly important roles played by these waves in supporting the reconnection electric field.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Identifying the Growth Phase of Magnetic Reconnection Using Pressure‐Strain Interaction

Abstract Magnetic reconnection often initiates abruptly and then rapidly progresses to a nonlinear quasi‐steady state. While satellites frequently detect reconnection events, ascertaining whether the system has achieved steady‐state or is still evolving in time remains challenging. Here, we propose that the relatively rapid opening of the reconnection separatrices within the electron diffusion region serves as an indicator of the growth phase of reconnection. The opening of the separatrices is produced by electron flows diverging away from the neutral line downstream of the X‐line and flowing around a dipolarization front. This flow pattern leads to characteristic spatial structures in the electron pressure‐strain interaction that could be a useful indicator for the growth phase of a reconnection event. We employ two‐dimensional particle‐in‐cell numerical simulations of anti‐parallel magnetic reconnection to validate this prediction. We find that the signature discussed here, alongside traditional reconnection indicators, can serve as a marker of the growth phase. This signature is potentially accessible using multi‐spacecraft single‐point measurements, such as with NASA's Magnetospheric Multiscale satellites in Earth's magnetotail. Applications to other settings where reconnection occurs are also discussed.

Barbhuiya, M. Hasan [Department of Physics and Ast↗
DOE OSTI2026

Large Eddy Simulations of the Atmospheric Boundary Layer Over Satellite‐Sensed Sea Ice Maps

Surface heterogeneity in the marginal ice zone (MIZ) causes multiscale secondary atmospheric circulations that are challenging to model or observe. The absence or inadequate representation of these circulations in ocean‐atmosphere exchange schemes in climate models is partially responsible for the underestimation of Arctic sea ice loss. Observationally, such circulations obfuscate the interpretation of polar atmospheric chemistry measurements, among others. To address this open challenge, large‐eddy simulations are conducted over real‐world satellite‐sensed sea ice maps with an ice‐sea temperature contrast, as well as over idealizations of these maps that alter the ice pattern but conserve its fraction, showing that the ice fraction of a surface is not sufficient to predict the surface heat flux. In a second suite of simulations, three other heterogeneity metrics (representing the surface fragmentation, patch edge tortuosity, and patch size variability) are introduced to complement the ice fraction in describing the surface. Simulations varying these parameters suggest that they also significantly impact surface‐air interactions. A roughness contrast is then added to the surface temperature contrast, indicating that the contribution of roughness changes to the resulting atmospheric circulations is less pronounced than that of thermal heterogeneity. Based on these results, we illustrate, using a multi‐linear regression on these map features, that MIZ surface parameterizations in Earth Systems Models can be improved if they account for these various characteristics of the sea‐ice patterns.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Stable Machine‐Learning Parameterization of Subgrid Processes in a Comprehensive Atmospheric Model Learned From Embedded Convection‐Permitting Simulations

Modern climate projections often suffer from inadequate spatial and temporal resolution due to computational limitations, resulting in inaccurate representations of sub-grid processes. A promising technique to address this is the multiscale modeling framework (MMF), which embeds a kilometer-resolution cloud-resolving model (CRM) within each atmospheric column of a host climate model to replace traditional convection and cloud parameterizations. Machine learning offers a unique opportunity to make MMF more accessible by emulating the embedded CRM and reducing its substantial computational cost. Although many studies have demonstrated proof-of-concept success of achieving stable hybrid simulations, it remains a challenge to achieve near operational-level success with real geography and comprehensive variable emulation that includes, for example, explicit cloud condensate coupling. In this study, we present a stable hybrid model capable of integrating for at least 5 years with near operational-level complexity, including coarse-grid geography, seasonality, explicit cloud condensate and wind predictions, and land coupling. Our model demonstrates skillful online performance, achieving a 5-year zonal mean tropospheric temperature bias within 2 K, water vapor bias within 1 g/kg, and a precipitation root mean square error of 0.96 mm/day. Key factors contributing to our online performance include an expressive U-Net architecture and physical thermodynamic constraints for microphysics. With microphysical constraints mitigating unrealistic cloud formation, our work is the first to demonstrate realistic multi-year cloud condensate climatology under the MMF framework. Despite these advances, online diagnostics reveal persistent biases in certain regions, highlighting the need for innovative strategies to further optimize online performance.

Hu, Zeyuan [NVIDIA Corporation, Santa Clara, CA (U↗
DOE OSTI2025

Validation of a Global Geospace Model With a Systems Science Approach Based on Canonical Correlation Analysis

A systems science approach based on canonical correlation analysis (CCA) is applied as a new, behavioral way to validate global geospace models. The biggest novelty of the technique is that it validates models at a system level, whereby a side‐by‐side comparison is performed of CCA applied to a 30‐day observational and the corresponding simulation data sets comprising quiet, moderate and active times. The simulation used the Multiscale Atmosphere‐Geospace Environment (MAGE) model. It is shown that (a) CCA must be combined with sensitivity analysis to be effective, (b) the MAGE model generally reproduces the observed behavior (more so for quieter time intervals), quantified by the intercorrelations between different variables and (c) the technique identifies the SuperMAG SML index as a quantity for which refinements of the model are needed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Subseasonal Tropical Convection Characteristics in the Energy Exascale Earth System Model Version 2

Accurate simulation of subseasonal tropical moist convection remains a key challenge for Earth system models. The difficulties stem from the reliance of cumulus cloud processes on model parameterizations and the need to represent the multiscale nature of interactions among clouds, radiation, moisture, circulation, and surface energy fluxes. Equatorial convection drives circulation anomalies that can affect weather patterns and extremes globally, motivating efforts to better understand and simulate these tropical disturbances. Here, a detailed review of subseasonal tropical convective behavior as simulated in the Energy Exascale Earth System Model version 2 (E3SMv2) is presented, with comparison to its predecessor version 1 (E3SMv1) and reference data sets. Model structural changes to the deep convective trigger function and surface fluxes, along with parametric tuning of the cloud and microphysics schemes, together result in an improved depiction of organized tropical convection across scales. In particular, E3SMv2 exhibits a more realistic Madden‐Julian oscillation (MJO) and low‐frequency Kelvin waves—owing to a sharper time mean equatorial meridional moisture gradient and improved convection‐circulation coupling —as well as a better depiction of MJO Northern Hemisphere teleconnections. Despite these improvements, subseasonal precipitation variance continues to be strongly underestimated in E3SMv2. Use of a cloud plume model also reveals that the coupling between daily averaged tropical precipitation and lower tropospheric instability in E3SM is inconsistent with observations, a bias that could potentially impact the simulation of intraseasonal disturbances.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Learning Physically Interpretable Atmospheric Models From Data With WSINDy

The multiscale and turbulent nature of Earth's atmosphere has historically rendered accurate weather modeling a hard problem. Recently, there has been an explosion of interest surrounding data-driven approaches to weather modeling, which in many cases show improved forecasting accuracy and computational efficiency when compared to traditional methods. However, many of the current data-driven approaches employ highly parameterized neural networks, often resulting in uninterpretable models and limited gains in scientific understanding. In this work, we address the interpretability problem by explicitly discovering partial differential equations governing atmospheric phenomena, identifying symbolic mathematical models with direct physical interpretations. The purpose of this paper is to demonstrate that, in particular, the weak-form sparse identification of nonlinear dynamics (WSINDy) algorithm can learn effective atmospheric models from both simulated and assimilated data. Our approach adapts the standard WSINDy algorithm to work with high-dimensional fluid data of arbitrary spatial dimension.

58 GEOSCIENCES↗
DOE OSTI2026

Statistical Study of Energy Dissipation in Magnetic Structures During Turbulent Reconnection in the Earth's Magnetotail

Magnetic reconnection is a ubiquitous plasma phenomenon that plays a critical role in particle heating and energization. During reconnection, the topology of magnetic field rearranges, depositing energy into the surrounding plasma through bulk flow, thermal heating, or non-thermal particle acceleration. While the pathways of this transformation from magnetic energy into kinetic have been studied extensively in recent years through theoretical or case-by-case observations, comprehensive statistical studies remain limited. In this paper, we present a statistical investigation using data from the Magnetospheric Multiscale (MMS) mission, and detail the particle energization mechanisms in magnetic structures found near reconnecting regions in turbulent Earth's magnetotail. We find that electrons with motion perpendicular to the magnetic field dominate $\vec{j}$ ⋅ $\vec{E}$ dissipation. In contrast to the conventional picture of unidirectional energy transfer to particles by laminar two-dimensional (2D) reconnection, we find that energy exchange within magnetic structures during turbulent reconnection tends to be bidirectional with only a small positive bias from electromagnetic fields to particles. Specific electron energization mechanisms are quantified, including those due to parallel electric field, Fermi energization from curvature drift, betatron heating from magnetic field inhomogeneity, and polarization drift.

Wang, Rachel [Princeton University, NJ (United Sta↗
DOE OSTI2024

Learning nonlinear operators in latent spaces for real-time predictions of complex dynamics in physical systems

Abstract Predicting complex dynamics in physical applications governed by partial differential equations in real-time is nearly impossible with traditional numerical simulations due to high computational cost. Neural operators offer a solution by approximating mappings between infinite-dimensional Banach spaces, yet their performance degrades with system size and complexity. We propose an approach for learning neural operators in latent spaces, facilitating real-time predictions for highly nonlinear and multiscale systems on high-dimensional domains. Our method utilizes the deep operator network architecture on a low-dimensional latent space to efficiently approximate underlying operators. Demonstrations on material fracture, fluid flow prediction, and climate modeling highlight superior prediction accuracy and computational efficiency compared to existing methods. Notably, our approach enables approximating large-scale atmospheric flows with millions of degrees, enhancing weather and climate forecasts. Here we show that the proposed approach enables real-time predictions that can facilitate decision-making for a wide range of applications in science and engineering.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Stable Deuterium-Tritium plasmas with improved confinement in the presence of energetic-ion instabilities

Providing stable and clean energy sources is a necessity for the increasing demands of humanity. Energy produced by Deuterium (D) and Tritium (T) fusion reactions, in particular in tokamaks, is a promising path towards that goal. However, there is little experience with plasmas formed by D-T mixtures, since most of the experiments are currently performed in pure D. After more than 20 years, the Joint European Torus (JET) has carried out new D-T experiments with the aim of exploring some of the unique characteristics expected in future fusion reactors, such as the presence of highly energetic ions in low plasma rotation conditions. A new stable, high confinement and impurity-free D-T regime, with reduction of energy losses with respect to D, has been found. Multiscale physics mechanisms critically determine the thermal confinement. These crucial achievements importantly contribute to the establishment of fusion energy generation as an alternative to fossil fuels.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗