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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 1,621 records · Page 90
All sourcesNASA NTRSDOE OSTI
NASA NTRS2004

A Comparison of Experimental EPMA Data and Monte Carlo Simulations

Monte Carlo (MC) modeling shows excellent prospects for simulating electron scattering and x-ray emission from complex geometries, and can be compared to experimental measurements using electron-probe microanalysis (EPMA) and phi(rho z) correction algorithms. Experimental EPMA measurements made on NIST SRM 481 (AgAu) and 482 (CuAu) alloys, at a range of accelerating potential and instrument take-off angles, represent a formal microanalysis data set that has been used to develop phi(rho z) correction algorithms. The accuracy of MC calculations obtained using the NIST, WinCasino, WinXray, and Penelope MC packages will be evaluated relative to these experimental data. There is additional information contained in the extended abstract.

Carpenter, P. K.↗
DOE OSTI2024

On the nature of two-photon transitions for a collection of molecules in a Fabry–Perot cavity

Here, we investigate the effect of a cavity on nonlinear two-photon transitions of a molecular system and we analyze how such an effect depends on the cavity quality factor, the field enhancement, and the possibility of dephasing. We find that the molecular response to strong light fields in a cavity with a variable quality factor can be understood as arising from a balance between (i) the ability of the cavity to enhance the field of an external probe and promote multiphoton transitions more easily and (ii) the fact that the strict selection rules on multiphoton transitions in a cavity support only one resonant frequency within the excitation range. Although our simulations use a classical level description of the radiation field (i.e., we solve Maxwell–Bloch or Maxwell–Liouville equations within the Ehrenfest approximation for the field–molecule interaction), based on experience with this level of approximation in the past studies of plasmonic and polaritonic systems, we believe that our results are valid over a wide range of external probing.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2014

LyMAS: Predicting large-scale Lyα forest statistics from the dark matter density field

We describe Lyα Mass Association Scheme (LyMAS), a method of predicting clustering statistics in the Lyα forest on large scales from moderate-resolution simulations of the dark matter (DM) distribution, with calibration from high-resolution hydrodynamic simulations of smaller volumes. We use the 'Horizon-MareNostrum' simulation, a 50 h {sup –1} Mpc comoving volume evolved with the adaptive mesh hydrodynamic code RAMSES, to compute the conditional probability distribution P(F{sub s} |δ {sub s}) of the transmitted flux F{sub s} , smoothed (one-dimensionally, 1D) over the spectral resolution scale, on the DM density contrast δ {sub s}, smoothed (three-dimensionally, 3D) over a similar scale. In this study we adopt the spectral resolution of the SDSS-III Baryon Oscillation Spectroscopic Survey (BOSS) at z = 2.5, and we find optimal results for a DM smoothing length σ = 0.3 h {sup –1} Mpc (comoving). In its simplest form, LyMAS draws randomly from the hydro-calibrated P(F{sub s} |δ {sub s}) to convert DM skewers into Lyα forest pseudo-spectra, which are then used to compute cross-sightline flux statistics. In extended form, LyMAS exactly reproduces both the 1D power spectrum and one-point flux distribution of the hydro simulation spectra. Applied to the MareNostrum DM field, LyMAS accurately predicts the two-point conditional flux distribution and flux correlation function of the full hydro simulation for transverse sightline separations as small as 1 h {sup –1} Mpc, including redshift-space distortion effects. It is substantially more accurate than a deterministic density-flux mapping ({sup F}luctuating Gunn-Peterson Approximation{sup )}, often used for large-volume simulations of the forest. With the MareNostrum calibration, we apply LyMAS to 1024{sup 3} N-body simulations of a 300 h {sup –1} Mpc and 1.0 h {sup –1} Gpc cube to produce large, publicly available catalogs of mock BOSS spectra that probe a large comoving volume. LyMAS will be a powerful tool for interpreting 3D Lyα forest data, thereby transforming measurements from BOSS and other massive quasar absorption surveys into constraints on dark energy, DM, space geometry, and intergalactic medium physics.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Evaluating the Structural Response of Amphiphilic Monolayers to Environmental Stimuli

Amphiphilic monolayers composed of end groups with distinct polar and nonpolar functional groups offer rapid and reversible interfacial adaptation in response to environmental stimuli such as a change in interfacial medium polarity. We have synthesized and characterized a suite of monolayers with functional groups of competing polarity designed to reconfigure their interfacial chemical composition in response to solvent polarity. In these films, the end group is designed to be able to reorient and expose the functional groups that minimize the interfacial free energy between the film and the environment. Using a combination of spectroscopic, computational, and wettability studies, we have investigated the responsive interfacial behavior of different end groups upon exposure to environments with varying polarities. Contact angle measurements across a series of polar and dispersive probe liquids reveal trends that reflect the underlying molecular flexibility and composition. Vibrational sum frequency generation (SFG) spectroscopy and atomistic molecular dynamics (MD) simulations confirm solvent-driven reorientation of the end groups, with restructuring observed at the interface. To quantify these effects, we have developed a surface energy calculation model that incorporates solvent-induced surface rearrangements into the estimations. Our findings reveal a strong dependence of surface energy and switching behavior on the length and flexibility of the functionalities in the end group, which affects the exposure of certain interfacial compositions under different solvents. These results offer new insights into the design of adaptive monolayers and provide a framework for evaluating solvent-responsive surfaces.

functional groups↗
DOE OSTI2025

Long timescale solvation dynamics and confinement: The case of non-ionic deep eutectic solvents of lauric acid and N-methylacetamide

Microscopic segregation and molecular heterogeneities in complex liquids are the result of the interplay between different intermolecular forces, all of which contribute to the energy landscape of the system. A consequence of the intricate energy landscape is the nontrivial effect on the solvation dynamics. Here, the impact of molecular heterogeneities on the solvation dynamics is studied using infrared spectroscopies and molecular dynamics simulations. In particular, this study focuses on the dynamical effect of nanoscopic heterogeneities present in deep eutectic solvents (DESs) composed of lauric acid (LA) and N-methylacetamide (NMA). To this end, a molecular probe containing a carbon triple bond is used as an infrared reporter. The results show that the vibrational probe is likely to be located in the NMA polar domains. Furthermore, the probe solvation dynamics derived from the 2DIR spectra presents a slowdown of its timescale with increasing LA concentration in the DES. Kubo modeling of the probe solvation dynamics shows a correlation between the amplitude of its long time component and the presence of molecular heterogeneities in the sample. Semiclassical modeling of the vibrational line shape of the triple bond stretch demonstrates that the heterogeneities affect the whole solvation dynamics of the system through the amplitudes of the frequency fluctuations. Molecular dynamics simulations confirm the experimental results and their interpretation by showing a slowdown of the solvation dynamics when the LA heterogeneities are present. Overall, the study presents a molecular framework to explain the effect of confinement created by nanoscopic LA heterogeneities on the solvation dynamics of the system.

Chemical compounds↗
DOE OSTI2017

The HDUV Survey: Six Lyman Continuum Emitter Candidates at z ∼ 2 Revealed by HST UV Imaging

We present six galaxies at z∼2 that show evidence of Lyman continuum (LyC) emission based on the newly acquired UV imaging of the Hubble Deep UV legacy survey (HDUV) conducted with the WFC3/UVIS camera on the Hubble Space Telescope (HST). At the redshift of these sources, the HDUV F275W images partially probe the ionizing continuum. By exploiting the HST multiwavelength data available in the HDUV/GOODS fields, models of the UV spectral energy distributions, and detailed Monte Carlo simulations of the intergalactic medium absorption, we estimate the absolute ionizing photon escape fractions of these galaxies to be very high—typically >60% (>13% for all sources at 90% likelihood). Our findings are in broad agreement with previous studies that found only a small fraction of galaxies with high escape fraction. These six galaxies compose the largest sample yet of LyC leaking candidates at z∼2 whose inferred LyC flux has been observed at HST resolution. While three of our six candidates show evidence of hosting an active galactic nucleus, two of these are heavily obscured and their LyC emission appears to originate from star-forming regions rather than the central nucleus. Extensive multiwavelength data in the GOODS fields, especially the near-IR grism spectra from the 3D-HST survey, enable us to study the candidates in detail and tentatively test some recently proposed indirect methods to probe LyC leakage. High-resolution spectroscopic follow-up of our candidates will help constrain such indirect methods, which are our only hope of studying f {sub esc} at z∼5−9 in the JWST era.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Metal leaching from Lithium-ion and Nickel-metal hydride batteries and photovoltaic modules in simulated landfill leachates and municipal solid waste materials

Photovoltaic (PV) modules and batteries can either be recycled or disposed of in landfills at end-of-life (EoL). This work focuses on disposal since the benefit of recycling PV modules and batteries is well established. This study characterizes the potential toxicity due to metals leaching from selected PV modules and batteries through both the Toxicity Characteristic Leaching Procedure (TCLP) and in-house batch leaching protocols to probe the impact on metallic ion mobility as a function of the different types of e-waste entering the waste stream, the magnitude of device damage when placed into the waste stream, and the simulated municipal solid waste (SMSW) composition. Our results showed that one PV module and three battery types in this study should be classified as hazardous waste within the U.S. However, for some of the other e-wastes, metals of concern including Cr, Cu, Hg, Ni, Pb, and Zn leached during the batch tests but not in the TCLP regulatory method. For most of the waste types, the amounts of metals that leached in the TCLP test and batch tests were much lower than the total extractable amounts, demonstrating the potential for additional unaccounted for amounts of metals to leach. Our results demonstrate that the TCLP regulatory method might fail at predicting potential leaching and at capturing the complexity of e-waste leaching in landfill conditions. It confirms that additional work is needed urgently to develop appropriate EoL procedures for MSW with PV and battery e-waste.

42 ENGINEERING↗
DOE OSTI2023

Insights into the failure mode of the Chelyabinsk meteor from high-fidelity simulation

In 2013, an asteroid with a diameter of approximate 20 m broke up in the atmosphere above the Russian city of Chelyabinsk producing what is known as an airburst event. The event was recorded on video from multiple angles and a 500-kg fragment was recovered from Lake Chebarkul shortly thereafter. These aspects, coupled with the asteroid’s large size, distinguish the Chelyabinsk event as unique. In this study, we use the smoothed particle hydrodynamics method to examine the breakup mode of a Chelyabinsk-sized monolithic asteroid and probe whether a monolithic structure is consistent with observations from the Chelyabinsk event. We model the object as a homogeneous sphere with properties consistent with Chelyabinsk meteorites. We use planar-2D simulations to test the sensitivity of results to variations in the material model and to qualitatively inspect the cause of crack nucleation and fragmentation. We then compare results from a 3D simulation to observations from the event. Our 3D simulation predicts a burst height within 3 km of the observed peak luminosity suggesting the responsible asteroid may have been monolithic.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Gravitational waves from preheating in M-flation

Matrix inflation, or M-flation, is a string theory motivated inflationary model with three scalar field matrices and gauge fields in the adjoint representation of the U(N) gauge group. One of these 3N{sup 2} scalars appears as the effective inflaton while the rest of the fields (scalar and gauge fields) can play the role of isocurvature fields during inflation and preheat fields afterwards. There is a region in parameter space and initial field values, ''the hilltop region'', where predictions of the model are quite compatible with the recent Planck data. We show that in this hilltop region, if the inflaton ends up in the supersymmetric vacuum, the model can have an embedded preheating mechanism. Couplings of the preheat modes are related to the inflaton self-couplings and therefore are known from the CMB data. Through lattice simulations performed using a symplectic integrator, we numerically compute the power spectra of gravitational waves produced during the preheating stage following M-flation. The preliminary numerical simulation of the spectrum from multi-preheat fields peaks in the GHz band with an amplitude Ω{sub gw}h{sup 2}∝10{sup −16}, suggesting that the model has concrete predictions for the ultra-high frequency gravity-wave probes. This signature could be used to distinguish the model from rival inflationary models.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Dataset_for_Conserved_macromolecular_architecture_of_Poplar_secondary_cell_walls_revealed_by_ssNMR_and_atomistic_modeling

This dataset contains solid-state 13C NMR data and atomistic molecular dynamics simulation files supporting the study of nanoscale secondary cell wall architecture across 13 genetically diverse Populus trichocarpa genotypes grown under uniform greenhouse conditions in 13C-enriched CO2 atmospheres (~89% 13C enrichment).The dataset contains two collections of solid-state 13C NMR data. (1) 200 MHz data (Bruker Avance III HD, 4 mm HX probe, 10 kHz MAS): raw Bruker TopSpin experiment folders and DMFIT-exported ascii spectra for selective and non-selective 1D 13C-13C spin diffusion experiments (3000 ms mixing) used to quantify inter-polymer spatial proximities, and short-mixing (1 ms) reference spectra used for polymeric abundance quantification by spectral deconvolution. (2) 600 MHz data (Bruker Avance III, 1.6 mm PhoenixNMR HXY probe, 30 kHz MAS): raw Bruker TopSpin experiment folders containing 2D CORD, 2D CP-INADEQUATE, and 13C/1H relaxation (T1, T1rho) experiments for all 13 genotypes, with processed Excel workbooks per experiment type. Molecular dynamics simulation code, coordinate files, and analysis scripts (NAMD/CHARMM/Python) for six atomistic cell wall models are included. Summarized ssNMR data are compiled into a single excel file and subjected to statistical analysis. Multivariate analysis code (PCA, Pearson correlation) and summary data are provided as excel worksheets and Jupyter notebooks (Python 3).

09 BIOMASS FUELS↗
DOE OSTI2015

Detection of dark states in two-dimensional electronic photon-echo signals via ground-state coherence

Several recent experiments report on possibility of dark-state detection by means of so called beating maps of two-dimensional photon-echo spectroscopy [Ostroumov et al., Science 340, 52 (2013); Bakulin et al., Ultrafast Phenomena XIX (Springer International Publishing, 2015)]. The main idea of this detection scheme is to use coherence induced upon the laser excitation as a very sensitive probe. In this study, we investigate the performance of ground-state coherence in the detection of dark electronic states. For this purpose, we simulate beating maps of several models where the excited-state coherence can be hardly detected and is assumed not to contribute to the beating maps. The models represent strongly coupled electron-nuclear dynamics involving avoided crossings and conical intersections. In all the models, the initially populated optically accessible excited state decays to a lower-lying dark state within few hundreds femtoseconds. We address the role of Raman modes and of interstate-coupling nature. Our findings suggest that the presence of low-frequency Raman active modes significantly increases the chances for detection of dark states populated via avoided crossings, whereas conical intersections represent a more challenging task.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Maps of CMB lensing deflection from N-body simulations in Coupled Dark Energy Cosmologies

We produce lensing potential and deflection-angle maps in order to simulate the weak gravitational lensing of the Cosmic Microwave Background (CMB) via ray-tracing through the COupled Dark Energy Cosmological Simulations (CoDECS), the largest suite of N-body simulations to date for interacting Dark Energy cosmologies. The constructed maps faithfully reflect the N-body cosmic structures on a range of scales going from the arcminute to the degree scale, limited only by the resolution and extension of the simulations. We investigate the variation of the lensing pattern due to the underlying Dark Energy (DE) dynamics, characterised by different background and perturbation behaviours as a consequence of the interaction between the DE field and Cold Dark Matter (CDM). In particular, we study in detail the results from three cosmological models differing in the background and perturbations evolution at the epoch in which the lensing cross section is most effective, corresponding to a redshift of ∼ 1, with the purpose to isolate their imprints in the lensing observables, regardless of the compatibility of these models with present constraints. The scenarios investigated here include a reference ΛCDM cosmology, a standard coupled DE (cDE) scenario, and a ''bouncing'' cDE scenario. For the standard cDE scenario, we find that typical differences in the lensing potential result from two effects: the enhanced growth of linear CDM density fluctuations with respect to the ΛCDM case, and the modified nonlinear dynamics of collapsed structures induced by the DE-CDM interaction. As a consequence, CMB lensing highlights the DE impact in the cosmological expansion, even in the degenerate case where the amplitude of the linear matter density perturbations, parametrised through σ{sub 8}, is the same in both the standard cDE and ΛCDM cosmologies. For the ''bouncing'' scenario, we find that the two opposite behaviours of the lens density contrast and of the matter abundance lead to a counter-intuitive effect, making the power of the lensing signal in this model lower by 10% than in the ΛCDM scenario. Moreover, we compare the behaviour of CDM and baryons in CoDECS separately, in order to isolate effects coming from the coupling with the DE component. We find that, in the bouncing scenario, baryons show an opposite trend with respect to CDM, due to the coupling of the latter with the DE component. These results confirm the relevance of CMB lensing as a probe for DE at the early stages of cosmic acceleration, and demonstrate the reliability of N-body based large scale CMB lensing simulations in the context of DE studies.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2014

Overview of NASA GRCs Green Propellant Infusion Mission Thruster Testing and Plume Diagnostics

The Green Propellant Infusion Mission (GPIM) is sponsored by NASA's Space Technology Mission Directorate (STMD) Technology Demonstration Mission (TDM) office. The goal of GPIM is to advance the technology readiness level of a green propulsion system, specifically, one using the monopropellant, AF-M315E, by demonstrating ground handling, spacecraft processing, and on-orbit operations. One of the risks identified for GPIM is potential contamination of sensitive spacecraft surfaces from the effluents in the plumes of AF-M315E thrusters. NASA Glenn Research Center (GRC) is conducting activities to characterize the effects of AF-M315E plume impingement and deposition. GRC has established individual plume models of the 22-N and 1-N thrusters that will be used on the GPIM spacecraft. The models describe the pressure, temperature, density, Mach number, and species concentration of the AF-M315E thruster exhaust plumes. The models are being used to assess the impingement effects of the AF-M315E thrusters on the GPIM spacecraft. The model simulations will be correlated with plume measurement data from Laboratory and Engineering Model 22-N, AF-M315E thrusters. The thrusters will be tested in a small rocket, altitude facility at NASA GRC. The GRC thruster testing will be conducted at duty cycles representatives of the planned GPIM maneuvers. A suite of laser-based diagnostics, including Raman spectroscopy, Rayleigh spectroscopy, Schlieren imaging, and physical probes will be used to acquire plume measurements of AFM315E thrusters. Plume data will include temperature, velocity, relative density, and species concentration. The plume measurement data will be compared to the corresponding simulations of the plume model. The GRC effort will establish a data set of AF-M315E plume measurements and a plume model that can be used for future AF-M315E applications.

green Propellants↗
DOE OSTI2021

Trap-Assisted Dopant Compensation Prevents Shunting in poly-Si Passivating Interdigitated Back Contact Silicon Solar Cells

Interdigitated back contact (IBC) solar cells achieve the highest efficiencies of single-junction architectures, but complicated patterning of the rear fingers and spreading of dopants during processing inhibit their mainstream adoption due to concerns of shunting between the IBC fingers. One method of simplifying patterning at the rear is by using contact masks combined with plasma-enhanced chemical vapor deposition (PECVD) or ion implantation. However, the intrinsic isolation region becomes contaminated during high-temperature annealing by lateral diffusion of dopants and during masked PECVD by spreading of dopant radicals through region between the mask and the substrate. Despite this contamination, we show through scanning spreading resistance microscopy and Kelvin probe force microscopy that a ~20 µm wide compensating region exists with high enough resistivity to prevent shunting. We model this p-i-n poly-Si system using two simulation models: a simple resistor model considering only the capture of charge carriers by trap defects in poly-Si to reduce the conductivity, and a more refined 1-dimensional finite element model using Poisson’s equation, drift-diffusion equations, and recombination of carriers. Using this model, we show that high defect density significantly decreases the current across the region between the p- and n-type fingers, preventing shunting.

atom probe↗
DOE OSTI2018

Impact of cross-linking of polymers on transport of salt and water in polyelectrolyte membranes: A mesoscopic simulation study

Our recent atomistic simulation studies demonstrated that the transport properties of salt ions and water in non-crosslinked polymer electrolyte membrane exhibit an intriguing dependence on salt concentration that is opposite to that seen in electrolyte solutions. Here in this paper, we extend our study to probe the influence of the degree of cross-linking of the polymer on the transport properties of salt and water in polymer electrolyte membranes. Towards this objective, we use a coarse-grained model embedded within dissipative particle dynamics (DPD) mesoscale simulations, which allows us to access time scales necessary for studying crosslinked polymer systems. Our DPD simulations on non-crosslinked membranes reproduce results that are in qualitative agreement with our atomistic simulations. For the case of crosslinked membranes, our results demonstrate that the diffusion of salt ions and water is reduced significantly relative to crosslinked systems. However, the trends exhibited by the salt concentration dependence of diffusivities and the coordination of the cations with anions and with the polymer backbone remain qualitatively similar to those observed in non-crosslinked membranes.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Liquid Structure of Shock-Compressed Hydrocarbons at Megabar Pressures

We present here results for the ionic structure in hydrocarbons (polystyrene, polyethylene) that were shock compressed to pressures of up to 190 GPa, inducing rapid melting of the samples. The structure of the resulting liquid is then probed using in situ diffraction by an x-ray free electron laser beam, demonstrating the capability to obtain reliable diffraction data in a single shot, even for low-Z samples without long range order. The data agree well with ab initio simulations, validating the ability of such approaches to model mixed samples in states where complex interparticle bonds remain, and showing that simpler models are not necessarily valid. While the results clearly exclude the possibility of complete carbon-hydrogen demixing at the conditions probed, they also, in contrast to previous predictions, indicate that diffraction is not always a sufficient diagnostic for this phenomenon.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗