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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 OSTI2025

Complex-Valued Intermolecular Coupling Enables Directional Exciton Transport in Excitonic Circuits

Molecular systems capable of directing the flow of excitons are key to the development and optimization of optoelectronic materials. The transport of excitons across multiple molecules is governed by an intermolecular electronic coupling network. In this article, we consider the effects of complex-valued intermolecular electronic coupling on exciton transport. Here, we present a molecular motif capable of generating complex-valued coupling under excitation with circularly polarized light. We use theoretical modeling and simulation to illustrate how complex coupling can be leveraged to drive the rotational flux of excitons in cyclic molecular networks and direct the exciton population in branched molecular networks.

chromophores↗
DOE OSTI2026

Ferroelectric Fractals: Switching Mechanism of Wurtzite AlN

The advent of wurtzite ferroelectrics is enabling new ferroelectric devices for computer memory that have the potential to bypass the von Neumann bottleneck due to their robust polarization and silicon compatibility. However, the atomistic switching mechanism of wurtzites is still undetermined due to the limitations of density functional theory simulation size and experimental temporal and spatial resolution. Thus, physics-informed materials engineering to reduce coercive field and breakdown in these devices has been limited. In this work, the atomistic mechanism of domain wall migration and domain growth in aluminum nitride-based wurtzites is uncovered using molecular dynamics and Monte Carlo simulations. We reveal the anomalous switching mechanism of fast 1D single columns of atoms propagating from a slow-moving 2D fractallike domain wall. We find that the critical nucleus is a single aluminum ion that breaks its bond with one nitrogen and bonds to another nitrogen; this creates a cascade that flips atoms directly only in the same column, due to the extreme locality (sharpness) of the domain walls in wurtzites. We further show how the fractallike shape of the domain wall in the 2D plane breaks assumptions in the Kolmogorov, Avrami, and Ishibashi (KAI) model and leads to the anomalously fast switching in wurtzite structured ferroelectrics.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Fracture Analysis of Cohesive Zone Models for Modeling Residual Stress Induced Delamination in Composite Structures

A fracture study of coupon-scale composite cylinders with embedded defects was conducted with an objective to assess and validate a modeling approach using two available cohesive material models. The study included experimental and simulation evaluations of initiation of crack growth and progression. Interrupted thermal experiments used acoustic emissions monitoring to identify the onset of crack progression during each cooling interval and ultrasonic scanning provided images of defect growth. Verification, validation, and uncertainty quantification (VVUQ) processes were performed in the assessment of the simulation predicted temperature at which crack propagation begins (quantity of interest). The Sobol sensitivity analysis identified the hoop direction elastic modulus in the carbon fiber reinforced polymer (CFRP) plies as the most influential parameter for simulations using both cohesive models, accounting for at least 70% of the variation in the temperature at crack propagation. The UQ temperature range for the Tvergaard-Hutchinson model was higher (more conservative) than the experimental acoustic measurement indicators of crack progression, while the temperature range for the Thouless-Parmigiani model enveloped the experimental data points for the primary defect size of 0.75 x 1 in. The simulations could not capture the stable crack growth indicated in the experiments. This is likely due to the models’ inability to represent anisotropic fracture toughness attributed to the structure of the orthotropic fiber weave in a woven composite laminate.

42 ENGINEERING↗
DOE OSTI2024

Mitigating Sodium Ordering for Enhanced Solid Solution Behavior in Layered NaNiO 2 Cathodes

The O-type layered nickel oxides suffer from undesired cooperative Jahn–Teller distortion stemming from Ni 3+ ions and undergo multiple biphasic structural transformations during the insertion/extraction of large Na + ions, posing a significant challenge to stabilize the structural integrity. We present here a systematic investigation of the impact of substituting 5 % divalent (Mg 2+ ) or trivalent (Al 3+ or Co 3+ ) ions for Ni 3+ to alleviate Na + ion ordering and perturb the Jahn–Teller effect to enhance structural stability. Here, we gauge a fundamental understanding of the Mg−O and Na−O or Mg−O−Na bonding interactions, noting that the ionicity of the Mg−O bond deshields the electronic cloud of oxygen from Na + ions. Furthermore, calculations of the Van Vleck distortion modes reveal a relaxation of NiO 6 octahedra from Jahn–Teller distortion and a reduced electron density at the interlayer with Mg 2+ substitution. Long-range (operando X-ray diffraction) and short-range (magic angle spinning nuclear magnetic resonance) structural analyses provide insights into reduced ordering, allowing a stable continuous solid solution. Overall, Mg-substitution results in a high-capacity retention of ~96 % even after 100 cycles, showcasing the potential of this strategy for overcoming the structural instabilities and enhancing the performance of sodium-ion batteries.

25 ENERGY STORAGE↗
DOE OSTI2026

Preliminary Assessment for the Electric Load Shifting Potential of Integrating Thermal Energy Storage with Heat Pumps in Residential Buildings in Texas of United States

The widespread adoption of electric-driven heat pumps for heating and cooling is expected to significantly increase electric demand. Cooling electric demand will result in an increase in peak hours electric loads, placing additional strain on the grid during peak hours. This challenge, combined with the current rapidly increasing demand from data centers, exacerbates the electric demand duck curve problem. Integrating thermal energy storage (TES) with heat pump can shift electric use for heating and cooling from peak to off-peak hours of the electric grid, which can help flatten the daily electric demand profile of a building. This paper presents a novel design that integrates heat pump with TES (HP-TES), which uses phase change materials (PCM). Heat pump charges TES by melting or freezing PCM during off-peak hours when there is no thermal demand from the building. TES is then discharged (i.e., by freezing or melting PCM) during peak hours to provide a more favorable heat source or heat sink for the heat pump to meet the thermal demand of the building with lower electricity use than conventional air-source heat pumps. Computer simulations were developed to predict the performance of HP-TES applied to a typical single-family house in the US. The building-level simulation results were scaled up to preliminarily assess the aggregated impacts of deploying HP-TES across all single-family houses in Texas of the United States, including reduction of peak demand of the electric grid.

Anees, Fady [ORNL]↗
DOE OSTI2026

Enhanced Preparation for Intelligent Cybermanufacturing Systems (EPICS)

Opportunities exist for realizing transformative advances in productivity and reductions in energy footprint through ubiquitous sensing in manufacturing environments. Enhanced Preparation for Intelligent Cybermanufacturing Systems (EPICS) is a 21-month (4 academic semesters, plus one summer) experience for graduate students that focuses on scaling the knowledge, understanding and leadership skills in the cyber manufacturing area. Masters students (8/year, 32 total) complete 2-year projects on industrially-driven project topics, rotating to internships in summer semester to work on scoping and implementation at project partners. Students complete academic training in embedded systems, process modeling, data science, and cloud-based systems design. Their projects are targeted toward sensor retrofit, process monitoring, root cause analysis, and sensor fusion.

Advanced Manufacturing↗
DOE OSTI2026

A multiscale packed-bed reactor model for sustainable ethylene production via chemical looping oxidative coupling of methane

The rising global warming concerns and shale gas discovery have prompted research in the direction of greenhouse gas (GHG), such as methane, reduction and conversion. Oxidative coupling of methane (OCM) offers a pathway to low carbon-intense valorization of methane while producing ethylene, a chemical regarded as central to the petrochemical industry. Even after decades of OCM discovery, researchers keep understanding the process and underlying chemical reactions in a pursuit to achieve industrial viability for OCM. Here, in general, OCM suffers from low C 2 selectivity, yield and reactor temperature runaways due to highly exothermic nature of its reactions. Computational Fluid Dynamics (CFD) tools help analyze spatial gradients within the reactor to deeply understand the diffusion of species, mass and heat transfer phenomena. Furthermore, challenges associated with scaling up such as hot spot formation and parametric sensitivity can be addressed without having to expend on costly experiments. The current paper presents a multiscale packed-bed reactor CFD model coupled with a chemical kinetic model for the chemical looping OCM. The CFD model includes two scales i.e., macroscale for catalyst bed and microscale for individual pellets. Moreover, a chemical kinetic model based on 10 gas-phase reactions is integrated with the CFD model. An additional surface reaction for the formation of gas-phase oxygen from catalyst surface is added to account for the absence of feed oxygen. The model is calibrated against experimental results. The calibrated model captures trends in CH 4 conversion, C 2 selectivity and C 2 yield within a ± 4.35 % range across a temperature range of 700-900 °C. Moreover, model fidelity is evaluated by varying key computational parameters such as mesh resolution and time step size. The model is also verified by varying the inlet methane concentration and the gas hourly space velocity (GHSV) and comparing the results with literature. A sensitivity analysis and scale-up of the current model is undergoing.

Chemical looping↗
DOE OSTI2023

Challenges and Prospects of Sodium‐Ion and Potassium‐Ion Batteries for Mass Production

The exponential growth of the lithium‐ion (LIB) market is causing a significant disparity between the supply chain and demand for its resources. In this regard, sodium‐ion and potassium‐ion batteries are promising alternatives to LIBs due to their low cost. However, the larger sizes of Na + and K + ions create challenges that prevent them from achieving energy densities comparable to LIBs while maintaining an acceptable cycle life. Here, in this perspective, the aim is to evaluate the status of Na‐ion and K‐ion batteries and the challenges associated with them on both fundamental and commercial levels. The focus is on the structural instability arising from phase transitions during cycling, intricate chemical degradation processes, and potential avenues for enhancing their performance with a specific goal of improving their viability for grid‐scale energy storage. Materials production and abundance limitations for the chemistries of the state‐of‐the‐art materials and account for critical parameters from both the perspective of researchers and investors are analyzed. This analysis aims to provide insights into the strategic trade‐offs required to effectively implement the technology in real‐world applications, such as grid‐scale storage and other areas. Furthermore, the utilization of metals with low or no supply‐chain problems as an important aspect of these trade‐offs is considered.

25 ENERGY STORAGE↗
DOE OSTI2026

Eddy Covariance Theory: A Review

Eddy covariance (EC), the gold standard for measuring ecosystem scale gas and heat exchanges, has transformed our understanding of the breathing of the biosphere, and thus global change biology. Despite numerous methodological improvements and insights gained from the technique, the community faces persistent challenges that have been present since the first EC measurements. Here, we review the theoretical developments underpinning EC. We present theoretical developments in four important areas that have relevance to EC measurements of the net ecosystem exchanges (NEE) of gases and heat from a single tower: (i) measuring the total vertical flux density, (ii) flux attenuation, (iii) coordinate rotations, and (iv) energy balance closure. Persistent problems with EC measurements, such as the inability to close the energy budget, led us to identify two priorities for revisiting the theory underlying: (i) sensible heat flux calculations, and (ii) constraining the mean vertical wind velocity. We present a framework for improved calculation of sensible heat flux derived from first principles of fluid mechanics and thermodynamics that considers coupled heat and mass transfer so that conservation of both is obeyed. These refinements are motivated by the need for unbiased measurements of energy and mass transfer between the land surface and atmosphere for ecosystem research and to validate satellite observations and land surface models.

ecosystem fluxes↗
NASA NTRS1999

DS-2 Mars Microprobe Battery

In January of 1999 the NM DS-2 Mars microprobe will be launched to impact on Mars in December. The technical objectives of the missions are to demonstrate: key technologies, a passive atmospheric entry, highly integrated microelectronics which can withstand both low temperatures and high decelerations, and the capability to conduct in-situ, surface and subsurface science data acquisition. The scientific objectives are to determine if ice is present below the Martian surface, measure the local atmospheric pressure, characterize the thermal properties of the martian subsurface soil, and to estimate the vertical temperature gradient of the Martian soil. The battery requirements are 2-4 cell batteries, with voltage of 6-14 volts, capacity of 550 mAh at 80C, and 2Ah at 25C, shelf life of 2.5 years, an operating temperature of 60C and below, and the ability to withstand shock impact of 80,000 g's. The technical challenges and the approach is reviewed. The Li-SOCL2 system is reviewed, and graphs showing the current and voltage is displayed, along with the voltage over discharge time. The problems encountered during the testing were: (1) impact sensitivity, (2) cracking of the seals, and (3) delay in voltage. A new design resulted in no problems in the impact testing phase. The corrective actions for the seal problems involved: (1) pre weld fill tube, (2) an improved heat sink during case to cover weld and (3) change the seal dimensions to reduce stress. To correct the voltage delay problem the solutions involved: (1) drying the electrodes to reduce contamination by water, (2) assemblage of the cells within a week of electrode manufacture, (3) ensure electrolyte purity, and (4) provide second depassivation pulse after landing. The conclusions on further testing were that the battery can: (1) withstand anticipated shock of up to 80,000 g, (2) meet the discharge profile post shock at Mars temperatures, (3) meet the required self discharge rate and (4) meet environmental requirements.

Frank, H.↗
DOE OSTI2026

The Maximal Entanglement Limit in Statistical and High-energy Physics

These lectures advocate the idea that quantum entanglement provides a unifying foundation for both statistical physics and high-energy interactions. I argue that, at sufficiently long times or high energies, most quantum systems approach a Maximal Entanglement Limit (MEL) in which phases of quantum states become unobservable, reduced density matrices acquire a thermal form, and probabilistic descriptions emerge without invoking ergodicity or classical randomness. Within this framework, the emergence of probabilistic parton model, thermalization in the break-up of confining strings and in high-energy collisions, and the universal small-x behavior of structure functions arise as direct consequences of entanglement and geometry of high-dimensional Hilbert space.

36 MATERIALS SCIENCE↗
DOE OSTI2026

First-principles DFT modeling of nitrobenzene adsorption on the Ag(111) surface at varying monolayer coverages

Here, the adsorption behavior of nitrobenzene on the Ag(111) surface as a function of coverage is investigated using density functional theory. Adsorption energies and optimized geometries are analyzed together with isolated intermolecular interaction calculations and electronic structure analysis, including Bader charge partitioning and projected density of states, to disentangle the roles of adsorbate–surface bonding and through-space adsorbate–adsorbate interactions. At low and intermediate coverages (θ = 1/9 and θ = 2/9), bidentate adsorption at top sites is favored due to strong adsorbate–surface interactions, with additional stabilization at θ = 2/9 arising from favorable intermolecular separations. At higher coverage (θ = 1/3), bidentate adsorption is destabilized by strong intermolecular repulsion, and monodentate adsorption becomes energetically preferred as rotational freedom allows more favorable intermolecular spacing. Charge density differences, Bader charge, and density of states analyses show that charge transfer from the Ag surface is localized primarily on the nitro group and increases with coverage and adsorption denticity, although this increase does not directly correlate with adsorption strength at high coverage due to competing intermolecular interactions. These results demonstrate that surface coverage can induce a transition in preferred adsorption denticity driven by intermolecular interactions, highlighting the importance of adsorbate packing in organic molecule adsorption at metal interfaces.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Sensitivity Analysis of Numerical Modeling Input Parameters on Wind Turbine Loads in Deterministic Transient Load Cases

Aero-hydro-elastic-servo numerical models used to design and analyze wind turbines are based on thousands of variable input parameters that dictate the inflow, aerodynamic, structural, and control characteristics of the system as well as sea state, hydrodynamic, and mooring characteristics for fixed-bottom and floating offshore wind turbines. Each of these parameters has some level of uncertainty, which can significantly impact the predicted loads. Understanding the uncertainty in the inputs is critical to understanding the uncertainty in the outputs. This work demonstrates a screening technique to identify which parameters ultimate loads are most sensitive to so that more focus can be given to quantifying the possible range of those parameters. This technique has been demonstrated previously for different turbine and load case types and is extended here for a floating offshore wind turbine in design load cases with transient events both in the inflow and operations. Each load case features a deterministic gust, including variations in wind speed, direction, and shear. Load cases are considered with an operating turbine as well as with prescribed fault, startup, and shutdown procedures. The study found that key input parameters with a large impact on loads include the length of the gust, the magnitude of direction change and speed in the gust, the initial wind speed, and the shape of the gust profile.

17 WIND ENERGY↗
DOE OSTI2025

Methodology of Atomic Force Microscopy Visualization of Electrode–Electrolyte Interfaces

Electrochemical atomic force microscopy (EC-AFM) provides unprecedented insights into the microstructure of electrode–electrolyte interfaces during electrochemical reactions. However, performing EC-AFM measurements has many challenges, for example, drift, contamination, and probe degradation. We present solutions to these experimental issues through electrochemical cell design and carefully chosen experimental parameters. The possibility that the probes can react with the interface during scanning, generating false-positive electrochemical dynamics, is discussed as an example of the challenge of high-fidelity EC-AFM measurement. Here, we demonstrate this effect in highly ordered pyrolytic graphite and show that we could use electrochemical control of the AFM probe to enable high-fidelity in situ AFM visualization of solid–liquid interfaces during electrochemical reactions.

Electrochemical cells↗
NASA NTRS2026

Outgassing Characterization of Common Trash Items for Disposal By Nanoracks Airlock on the International Space Station

The arrival of the Nanoracks Airlock to the International Space Station (ISS) has provided the ISS program the capability to dispose of common trash items. The concept of operations involved the crew bagging up those items into a trash bag and then utilizing the robotic arm and the airlock to jettison the trash bag. Because of the unknown thermal vacuum stability of some of the items, a molecular contamination concern was raised by the ISS program as the trash is exposed to vacuum upon the evacuation of air from the airlock and the robotic arm moving the airlock to its jettison location. In order to characterize the representative outgassing rates for ISS trash, thermal vacuum testing was performed at White Sands Test Facility. Trash was sorted into a “lower” outgassing bag and a “mixed” bag. The “mixed” trash bag contained more items that were suspected to be not vacuum stable. Load cells were chosen as the primary means for measuring mass loss. A sharp decay in the outgassing rate was observed in the first 30 minutes followed by a slower decay. As expected, the “mixed” bag lost more mass. While Quartz Crystal Microbalances (QCMs) are often utilized to measure long term outgassing rates and the sticking coefficients of contaminants at different operating temperatures for vacuum stable materials, these measurements proved difficult due to the amount and the inclusion of materials with suspect thermal vacuum stability. Because of high rates of material outgassing, the facility was unable to maintain the CQCM temperature setpoint of 80 K QCMs.. The QCMs operating at the warmer temperatures also saturated on occasion due to high levels of condensed matter. Though testing was able to confirm high risk of outgassing contamination for the program, true sticking coefficients could not be determined, available measurements are provided herein.

Alvin Y Huang↗
DOE OSTI2026

Electron/hadron separation with the TRD based on GaAs pixel detectors

Transition Radiation Detectors (TRDs) are widely used for particle identification in both high-energy physics and astroparticle physics. They are typically equipped with gaseous detectors. The main limitation of these types of detectors is that TR photons and ionization losses cannot be decoupled, which significantly reduces the particle separation power. Recent advancements in the development of pixel detectors based on GaAs sensors offer a unique opportunity to effectively detect TR photons and separate them from ionization losses. Such detectors represent novel devices that combine precise tracking capabilities with particle identification (PID) properties. The present work is dedicated to an experimental study of particle identification properties of the TRD prototype based on 500 μ m-thick GaAs sensor bonded to a Timepix3 chip. Studies were performed at the CERN SPS and it was shown that at a particle momentum of 20 GeV/c, the probability of misidentifying a hadron as an electron is below 10 −2 for an electron detection efficiency of 98%–99%, and it is 1 . 6⋅10 −4 for electron detection efficiency of 90%. This performance surpasses the electron/hadron rejection power of all known TRDs by an order of magnitude for the same detector length.

GaAs detectors↗