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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 595 records · Page 33
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Rashba Spin–Orbit Coupling Enhanced Carrier Lifetime in CH 3 NH 3 PbI 3

Organometal halide perovskites are promising solar-cell materials for next-generation photovoltaic applications. The long carrier lifetime and diffusion length of these materials make them very attractive for use in light absorbers and carrier transporters. While these aspects of organometal halide perovskites have attracted the most attention, the consequences of the Rashba effect, driven by strong spin-orbit coupling, on the photovoltaic properties of these materials are largely unexplored. In this work, taking the electronic structure of CH 3 NH 3 PbI 3 (methylammonium lead iodide) as an example, we propose an intrinsic mechanism for enhanced carrier lifetime in three-dimensional (3D) Rashba materials. On the basis of first-principles calculations and a Rashba spin-orbit model, we demonstrate that the recombination rate is reduced due to the spin-forbidden transition. These results are important for understanding the fundamental physics of organometal halide perovskites and for optimizing and designing the materials with better performance. The proposed mechanism including spin degrees of freedom offers a new paradigm of using 3D Rashba materials for photovoltaic applications.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Molecular concentration field design using closed-form steady-state solutions

Control over spatial concentration fields represents a fundamental challenge in designing synthetic biological systems and programmable soft materials. While nature creates morphogen gradients that orchestrate complex developmental processes, synthetic approaches have largely relied on empirical optimization and computationally intensive simulations. Here, we present an analytical framework for steady-state concentration fields generated by finite-sized localized sources in diffusion–degradation systems and derive closed-form solutions for one-, two-, and three-dimensional geometries. By expressing these solutions in dimensionless form, we show that gradient steepness and spatial structure are organized by the Thiele modulus, which captures the competition between diffusion and degradation length scales. The analysis reveals distinct design regimes: in degradation-dominated systems, gradient shape is governed by exponential decay and becomes dimension-independent, whereas in diffusion-dominated systems, gradient magnitude and extent follow dimension-dependent power-law scaling. Building on these results, we introduce a quantitative design strategy that uses threshold-based criteria to program concentration ranges by tuning physically accessible parameters, most directly the production rate, while holding transport and degradation properties fixed. Comparisons with numerical solutions and reported experimental systems demonstrate consistency with the predicted scaling behavior. Together, this work provides a generalizable and physically transparent framework for designing steady-state concentration fields in synthetic biological and soft matter systems, enabling predictive control of gradient-mediated organization without reliance on extensive numerical optimization.

Kim, Dong Woo [Johns Hopkins University, Baltimore↗
DOE OSTI2011

Re-Examining the Properties of the Aqueous Vapor-Liquid Interface Using Dispersion Corrected Density Functional Theory

First-principles molecular dynamics simulations, in which the forces are computed from electronic structure calculations, have great potential to provide unique insight into structure, dynamics, electronic properties, and chemistry at aqueous interfaces that is not available from empirical force fields. The majority of current first-principles simulations are driven by forces derived from density functional theory with generalized gradient approximations to the exchange-correlation energy, which do not capture dispersion interactions. We have carried out first-principles molecular dynamics simulations of air-water interfaces employing a particular generalized gradient approximation to the exchange-correlation functional (BLYP), with and without empirical dispersion corrections. We assess the utility of the dispersion corrections by comparison of a variety of structural, dynamic, and thermodynamic properties of bulk and interfacial water with experimental data, as well as other first-principles and force field-based simulations. This work was supported by the US Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences & Biosciences. Pacific Northwest National Laboratory is operated by Battelle for the US Department of Energy.

1ST PRINCIPLES↗
DOE OSTI2025

Detection of atomic oxygen and its electronic coherence decays using time-resolved ultrafast coherent Raman scattering

We report the detection of atomic oxygen and quantitative measurements of its electronic Raman coherence decays in flames and low-temperature plasmas using time-resolved hybrid femtosecond/picosecond coherent anti-Stokes Raman scattering (CARS). Atomic oxygen was detected using the Raman transitions between the spin–orbit coupled triplet ground states. Atomic oxygen was generated in an H 2 /O 2 /Ar diffusion flame and an O 2 /Ar pulsed plasma discharge. Single exponential decays were observed for the O( 3 P 2 )–O( 3 P 1 ) Raman transition at 158.3 cm −1 and the O( 3 P 2 )–O( 3 P 0 ) Raman transition at 227 cm −1 . From the decay measurements, the atomic O Raman linewidths were obtained from 25 to 150 Torr in non-equilibrium plasma and at 760 Torr in a flame. Enhanced signal-to-noise ratios (SNRs) of atomic oxygen and atomic to molecular oxygen signal contrasts were obtained by taking advantage of electronic triplet coherence beating. Enhancement of up to seven times in the atomic O SNR was observed. Furthermore, we also found that the dephasing rates of O 2 (v = 0–3, N = 37) were similar, which provides evidence for the assumption that vibrational excitation does not influence the dephasing of diatomic molecular rotational CARS transitions.

Atomic and molecular spectroscopy↗
DOE OSTI2026

Conditional deep generative models for simultaneous simulation and reconstruction of entire events

We extend the particle-flow neural assisted simulations (arnassus) framework of fast simulation and reconstruction to entire collider events. In particular, we use two generative artificial intelligence tools, continuous normalizing flows and diffusion models, to create a set of reconstructed particle-flow objects conditioned on truth-level particles from CMS Open Simulations. While previous work focused on jets, our updated methods now can accommodate all particle-flow objects in an event along with particle-level attributes like particle type and production vertex coordinates. This approach is fully automated, entirely written in Python, and GPU-compatible. Using a variety of physics processes at the LHC, we show that the extended arnassus is able to generalize beyond the training dataset and outperforms the standard, public tool elphes.

Dreyer, Etienne [Weizmann Institute of Science, Re↗
DOE OSTI2015

Singlets lead to photogeneration in C 60 -based organic heterojunctions

Two independent and direct measurements of exciton transport in the fullerene C 60 unambiguously indicate that singlets are responsible for energy transport and ultimately charge generation in organic photovoltaic cells. The singlet exciton diffusion length, LD was measured using fits to the external quantum efficiency of planar heterojunction photovoltaics, and via C 60 fluorescence, giving a mean value of 34 ± 3nm. Direct measurement of the C 60 singlet state transient fluorescence decay gives a lifetime of 590 ± 10ps, from which we infer a diffusivity of 0.020 ± 0.004 cm 2 /s. Furthermore, this is at least ten times that typical for organics, which we attribute to the spherical symmetry of the C 60 molecule that promotes highly efficient exciton transfer. Further, LD is used to determine that the C 60 energy gap is 18 ± 5meV larger than the analogous fullerene C 70 .

36 MATERIALS SCIENCE↗
DOE OSTI2024

X-ray-induced piezoresponse during X-ray photon correlation spectroscopy of PbMg 1/3 Nb 2/3 O 3

X-ray photon correlation spectroscopy (XPCS) holds strong promise for observing atomic-scale dynamics in materials, both at equilibrium and during non-equilibrium transitions. Here an in situ XPCS study of the relaxor ferroelectric PbMg 1/3 Nb 2/3 O 3 (PMN) is reported. A weak applied AC electric field generates strong response in the speckle of the diffuse scattering from the polar nanodomains, which is captured using the two-time correlation function. Correlated motions of the Bragg peak are also observed, which indicate dynamic tilting of the illuminated volume. This tilting quantitatively accounts for the observed two-time speckle correlations. The magnitude of the tilting would not be expected solely from the modest applied field, since PMN is an electrostrictive material with no linear strain response to the field. A model is developed based on non-uniform static charging of the illuminated surface spot by the incident micrometre-scale X-ray beam and the electrostrictive material response to the combination of static and dynamic fields. The model qualitatively explains the direction and magnitude of the observed tilting, and predicts that X-ray-induced piezoresponse could be an important factor in correctly interpreting results from XPCS and nanodiffraction studies of other insulating materials under applied AC field or varying X-ray illumination.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Optimizing Power Reclamation of Micro Hydro Turbines in WWTPs Aeration Basins

Abstract This study investigates the optimum operating conditions and design configurations that can optimize the power reclaimed by small hydro turbines derived by the rising water-bubble current. The rising current is generated by the compressed air introduced by the diffusers at the bottom of aeration basins of Wastewater Treatment Plants (WWTPs). While optimizing the power production, the standard oxygen transfer efficiency (SOTE) is monitored since it is a significant parameter that cannot be sacrificed in the operation of WWTPs. Using one set of turbine blades, it was found out that the highest velocity is obtained in the upper half of the water column (70% - 80%). In contrast, the lowest velocities were obtained just above the air diffuser and at the water surface. Testing started with using a single turbine (ST) to determine the location of the optimum power reclaimed at each tested airflow (1.18, 1.42, 1.65, and 1.89 L/s). Then using double turbine (DT) and triple turbine (TT) to compare their performance to the ST’s maximum power increased power reclamation. The maximum percentage of increase in power reclamation for DT is 19.59%, while it is 20.24% in the case of TT. At a commonly used airflow in WWTPs (1.42 L/s), the optimum configurations of DTs and TTs were selected to investigate the effect of having the proposed setup on the SOTE. For membrane diffusers, DTs and TTs limited the dispersion of the air bubbles in the tank, therefore, reducing the SOTE (8.3% for DT and 3.7% for the TT). The ceramic and sharp-nub diffusers were also tested versus rubber membrane ones to determine the effect of using the ceramic and sharp-nub diffusers on the power reclamation and SOTE. Ceramic diffusers neither achieve higher power reclamation than the membrane nor increases the SOTE. In contrast, sharp-nub diffusers increase the SOTE for all configurations compared to membranes, but this came into account of power reclamation, where sharp-nub diffusers cause a DT and a TT to produce less power than ST does.

Energy & Fuels↗
DOE OSTI2013

A Variational Method for Interpolation Between Zone Centers in 2-D Geometry

Radiation-hydrodynamics codes are often based on a zone centered discretization strategy for the hydrodynamics, while transport requires a higher order interpolated treatment of the material state variable to produce a correct solution in optically thick media. In this paper, we use a variational method to generalize a previously developed 1-D interpolation method to 2-D geometries. While our interpolation method was developed to handle the gradient source term for thermal photons in the Difference Formulation, it may also be useful for the generation of an accurate zone centered discretization for diffusion methods. We provide a detailed description of the 2-D interpolation method and how it relates to the 1-D method that was developed earlier. We also discuss how this interpolation strategy can be extended to 3-D, but do not work through the details.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Inpainting Galactic Foreground Intensity and Polarization Maps Using Convolutional Neural Networks

The Deep Convolutional Neural Networks (DCNNs) have been a popular tool for image generation and restoration. In this work, we applied DCNNs to the problem of inpainting non-Gaussian astrophysical signal, in the context of Galactic diffuse emissions at the millimetric and submillimetric regimes, specifically Synchrotron and Thermal Dust emissions. Both signals are affected by contamination at small angular scales due to extragalactic radio sources (the former) and dusty star-forming galaxies (the latter). Furthermore, we compare the performance of the standard diffusive inpainting with that of two novel methodologies relying on DCNNs, namely Generative Adversarial Networks and Deep-Prior. We show that the methods based on the DCNNs are able to reproduce the statistical properties of the ground-truth signal more consistently with a higher confidence level.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1975

Auroral zone microbursts, substructures, and a model for microburst precipitation

The spatial and temporal characteristics of X-ray microbursts detected by collimated directional telescopes have been analyzed in detail. Results indicate the presence of a persistent periodicity of about 0.5 second and 1.2 seconds, respectively. In one event, microbursts exhibit fine structures similar to those observed by Lampton (1967). These substructures are poorly correlated in both space and time as indicated by the low correlation coefficients obtained in auto- and cross-correlation analyses between various pairs of telescopes. The source dimension of these substructures is deduced to be less than 18 km at ionospheric heights. By considering that microburst electrons are near regions of strong diffusion, we show that microburst precipitation can be generated if electric field turbulence is present in the magnetosphere. We argue that electrons of about 50 keV in bounce resonance with a parallel electric field of about 1 millivolt/meter at about 1 Hz can account for the microburst period as well as the precipitation lifetime of about 0.2 second.

Parks, G. K.↗
NASA NTRS1980

The X-ray spectrum of QSO 0241 + 622

The X-ray spectrum of QSO 0241 + 622 in the range 2-50 keV measured with the Goddard Space Flight Center proportional counters on OSO 8 is presented. The quasar is similar to 3C 273 in the proportion of energy emitted in various bands, excluding the radio, if reported radiation above 50 keV from its direction is indeed associated with QSO 0241 + 622. Comparisons are made between the two quasars in a discussion of possible energy generation scenarios. Implications concerning quasar contributions to the diffuse background are discussed.

Worrall, D. M.↗
NASA NTRS1984

Process Research of Polycrystalline Silicon Material (PROPSM)

An investigation was begun into the usefulness of molecular hydrogen annealing on polycrystalline solar cells. No improvement was realized even after twenty hours of hydrogenation. Thus, samples were chosen on the basis of: (1) low open circuit voltage; (2) low shunt conductance; and (3) high light generated current. These cells were hydrogenated in molecular hydrogen at 300 C. The differences between the before and after hydrogenation values are so slight as to be negligible. These cells have light generated current densities that indicate long minority carrier diffusion lengths. The open circuit voltage appears to be degraded, and quasi-neutral recombination current enhanced. Therefore, molecular hydrogen is not usful for passivating electrically active defects.

Culik, J. S.↗
NASA NTRS1986

Jovian magnetospheric processes

Jupiter's rotational energy (6 x 10 to the 34th J) powers a large number of processes such as auroral UV emission, radio waves, and charged particle energization. How the rotational energy may be dissipated by injection of plasma, magnetic pumping and field aligned electric fields is described. In addition, energization by radial diffusion and plasma wave absorption is described. The generation of Alfven waves by the moon Io, and their relation to the emission of the Jovian decametric (DAM) radio waves are also described.

Goertz, C. K.↗
NASA NTRS1988

Electrochemical Growth Of Crystals In Gels

Nucleation and growth rates readily controlled. Technique developed to grow crystals by controlling rate of transfer of one component into crystallization volume. Method involves electrochemically controlled generation of one of precipitation species, coupled with diffusion barrier. New procedure, developed in connection with formation of lead tin telluride by reaction in gels of metal ions with telluride ions.

Barber, Patrick G.↗
NASA NTRS1989

Measurements of turbulence and its evolution and variability during MAP

The understanding of turbulence in the middle atmosphere has improved considerably during the MAP period. For a theoretical viewpoint, several advances were made including understanding the ways in which turbulence is generated, and the differences between the rates of diffusion of momentum and heat. Experimentally, a proper understanding of how radars can be used to measure turbulence has emerged, and turbulent energy dissipation rates in the middle atmosphere were measured with MF, HF, and VHF radars. New rocket techniques were developed which have enabled detailed studies of the fine structure of turbulence to be made. While some discrepancies between techniques still exist, these will undoubtedly be resolved soon, and these different techniques are already providing a great improvement in the understanding of turbulence on a global scale.

Hocking, W. K.↗
NASA NTRS1991

What maintains the zonal circulation in planetary atmospheres?

The latest Voyager observations have shown large zonal velocities in Neptune's atmosphere, with some indication of alternating jets. Similar wind velocities have also been observed on Venus and are characteristic of planetary atmospheres in general, which is remarkable considering that the available solar or internal heating varies by more than a factor of 1000. A simplified model of the planetary circulation which provides some qualitative understanding is discussed. The basic assumption is that the source driving the circulation is also generating the dissipating eddies which are simulated by diffusion. Thus, the magnitude and structure of the zonal circulation are independent both of the source and the dissipation rate. The zonal velocities are related to the speed of sound and are of comparable magnitude in different atmospheres; although the available heating varies by a large factor, and the planetary parameters vary over a wide range. The alternating jets are described by a convective eigenmode which develops when energy transport out of the planetary interior is important, as is the case on Jupiter, Neptune, and Saturn.

Mayr, H. G.↗