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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 1,261 records · Page 70
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Electron localization of anions probed by nitrile vibrations

Localization and delocalization of electrons is a key concept in chemistry, and is one of the important factors determining the efficiency of electron transport through organic conjugated molecules, which have potential to act as “molecular wires”. This, in turn, substantially influences the efficiencies of organic solar cells and other molecular electronic devices. It is also necessary to understand the electronic energy landscape and the dynamics of electrons through molecular chain that govern their transport capabilities in one-dimensional conjugated chains so that we can better define the design principles of conjugated molecules for their applications. We show that nitrile ν(C≡N) vibrations respond to the degree of electron localization in nitrile-substituted organic anions by utilizing time-resolved infrared (TRIR) detection combined with pulse radiolysis. Measurements of a series of aryl nitrile anions allow us to construct a semi-empirical calibration curve between the changes in the ν(C≡N) IR shifts and the changes in the electronic charges from the neutral to the anion states in the nitriles; more electron localization in the nitrile anion results in larger IR shifts. Furthermore, the IR linewidth in anions can report a structural change accompanying changes in the electronic density distribution. Probing the shift of the nitrile ν(C≡N) IR vibrational bands enables us to determine how the electron is localized in anions of nitrile-functionalized oligofluorenes, considered as organic mixed-valence compounds. We estimate the diabatic electron transfer distance, electronic coupling strengths, and energy barriers in these organic mixed-valence compounds. The analysis reveals a dynamic picture, showing that the electron is moving back and forth within the oligomers with a small activation energy of ≤ k B T, likely controlled by the movement of dihedral angles between monomer units. Thus, implications for the electron transport capability in "molecular wires" are discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Adsorption space for microporous polymers with diverse adsorbate species

Abstract The enormous number of combinations of adsorbing molecules and porous materials that exist is known as adsorption space. The adsorption space for microporous polymers has not yet been systematically explored, especially when compared with efforts for crystalline adsorbents. We report molecular simulation data for the adsorptive and structural properties of polymers of intrinsic microporosity with a diverse set of adsorbate species with 345 distinct adsorption isotherms and over 240,000 fresh and swollen structures. These structures and isotherms were obtained using a sorption-relaxation technique that accounts for the critical role of flexibility of the polymeric adsorbents. This enables us to introduce a set of correlations that can estimate adsorbent swelling and fractional free volume dilation as a function of adsorbate uptake based on readily characterized properties. The separation selectivity of the 276 distinct binary molecular pairs in our data is reported and high-performing adsorbent systems are identified.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Theoretical predictions of properties and volatility of chlorides and oxychlorides of group-4 elements. II. Adsorption of tetrachlorides and oxydichlorides of Zr, Hf, and Rf on neutral and modified surfaces

With the aim to interpret results of gas-phase chromatography experiments on volatility of group-4 tetrachlorides and oxychlorides including those of Rf, adsorption enthalpies of these species on neutral, and modified quartz surfaces were estimated on the basis of relativistic, two-component Density Functional Theory calculations of MCl{sub 4}, MOCl{sub 2}, MCl{sub 6}{sup −}, and MOCl{sub 4}{sup 2} with the use of adsorption models. Several mechanisms of adsorption were considered. In the case of physisorption of MCl{sub 4}, the trend in the adsorption energy in the group should be Zr > Hf > Rf, so that the volatility should change in the opposite direction. The latter trend complies with the one in the sublimation enthalpies, ΔH{sub sub}, of the Zr and Hf tetrachlorides, i.e., Zr < Hf. On the basis of a correlation between these quantities, ΔH{sub sub}(RfCl{sub 4}) was predicted as 104.2 kJ/mol. The energy of physisorption of MOCl{sub 2} on quartz should increase in the group, Zr < Hf < Rf, as defined by increasing dipole moments of these molecules along the series. In the case of adsorption of MCl{sub 4} on quartz by chemical forces, formation of the MOCl{sub 2} or MOCl{sub 4}{sup 2−} complexes on the surface can take place, so that the sequence in the adsorption energy should be Zr > Hf > Rf, as defined by the complex formation energies. In the case of adsorption of MCl{sub 4} on a chlorinated quartz surface, formation of the MCl{sub 6}{sup 2−} surface complexes can occur, so that the trend in the adsorption strength should be Zr ≤ Hf < Rf. All the predicted sequences, showing a smooth change of the adsorption energy in the group, are in disagreement with the reversed trend Zr ≈ Rf < Hf, observed in the “one-atom-at-a-time” gas-phase chromatography experiments. Thus, currently no theoretical explanation can be found for the experimental observations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Comprehensive magnetotransport characterization of two dimensional electron gas in AlGaN/GaN high electron mobility transistor structures leading to the assessment of interface roughness

Magnetotransport in two distinct AlGaN/GaN HEMT structures grown by Molecular Beam Epitaxy (MBE) on Fe-doped templates is investigated using Shubnikov de-Haas Oscillations in the temperature range of 1.8–6 K and multicarrier fitting in the temperature range of 1.8–300 K. The temperature dependence of the two dimensional electron gas mobility is extracted from simultaneous multicarrier fitting of transverse and longitudinal resistivity as a function of magnetic field and the data is utilized to estimate contribution of interface roughness to the mobility and the corresponding transport lifetime. The quantum scattering time obtained from the analysis of Shubnikov de Haas Oscillations in transverse magnetoresistance along with the transport lifetime time were used to estimate interface roughness amplitude and lateral correlation length. The results indicate that the insertion of AlN over layer deposited prior to the growth of GaN base layer on Fe doped GaN templates for forming HEMT structures reduced the parallel conduction but resulted in an increase in interface roughness.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Pressure-induced emergence of unusually high-frequency transverse excitations in a liquid alkali metal: Evidence of two types of collective excitations contributing to the transverse dynamics at high pressures

Unlike phonons in crystals, the collective excitations in liquids cannot be treated as propagation of harmonic displacements of atoms around stable local energy minima. The viscoelasticity of liquids, reflected in transition from the adiabatic to elastic high-frequency speed of sound and in absence of the long-wavelength transverse excitations, results in dispersions of longitudinal (L) and transverse (T) collective excitations essentially different from the typical phonon ones. Practically, nothing is known about the effect of high pressure on the dispersion of collective excitations in liquids, which causes strong changes in liquid structure. Here dispersions of L and T collective excitations in liquid Li in the range of pressures up to 186 GPa were studied by ab initio simulations. Two methodologies for dispersion calculations were used: direct estimation from the peak positions of the L/T current spectral functions and simulation-based calculations of wavenumber-dependent collective eigenmodes. It is found that at ambient pressure, the longitudinal and transverse dynamics are well separated, while at high pressures, the transverse current spectral functions, density of vibrational states, and dispersions of collective excitations yield evidence of two types of propagating modes that contribute strongly to transverse dynamics. Emergence of the unusually high-frequency transverse modes gives evidence of the breakdown of a regular viscoelastic theory of transverse dynamics, which is based on coupling of a single transverse propagating mode with shear relaxation. The explanation of the observed high-frequency shift above the viscoelastic value is given by the presence of another branch of collective excitations. With the pressure increasing, coupling between the two types of collective excitations is rationalized within a proposed extended viscoelastic model of transverse dynamics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Risk analysis of heat recovery steam generator with semi quantitative risk based inspection API 581

Corrosion is a major problem that most often occurs in the power plant. Heat recovery steam generator (HRSG) is an equipment that has a high risk to the power plant. The impact of corrosion damage causing HRSG power plant stops operating. Furthermore, it could be threaten the safety of employees. The Risk Based Inspection (RBI) guidelines by the American Petroleum Institute (API) 58 has been used to risk analysis in the HRSG 1. By using this methodology, the risk that caused by unexpected failure as a function of the probability and consequence of failure can be estimated. This paper presented a case study relating to the risk analysis in the HRSG, starting with a summary of the basic principles and procedures of risk assessment and applying corrosion RBI for process industries. The risk level of each HRSG equipment were analyzed: HP superheater has a medium high risk (4C), HP evaporator has a medium-high risk (4C), and the HP economizer has a medium risk (3C). The results of the risk assessment using semi-quantitative method of standard API 581 based on the existing equipment at medium risk. In the fact, there is no critical problem in the equipment components. Damage mechanisms were prominent throughout the equipment is thinning mechanism. The evaluation of the risk approach was done with the aim of reducing risk by optimizing the risk assessment activities.

42 ENGINEERING↗
DOE OSTI2024

A meshless stochastic method for Poisson–Nernst–Planck equations

A plethora of biological, physical, and chemical phenomena involve transport of charged particles (ions). Its continuum-scale description relies on the Poisson–Nernst–Planck (PNP) system, which encapsulates the conservation of mass and charge. The numerical solution of these coupled partial differential equations is challenging and suffers from both the curse of dimensionality and difficulty in efficiently parallelizing. We present a novel particle-based framework to solve the full PNP system by simulating a drift–diffusion process with time- and space-varying drift. We leverage Green’s functions, kernel-independent fast multipole methods, and kernel density estimation to solve the PNP system in a meshless manner, capable of handling discontinuous initial states. The method is embarrassingly parallel, and the computational cost scales linearly with the number of particles and dimension. We use a series of numerical experiments to demonstrate both the method’s convergence with respect to the number of particles and computational cost vis-à-vis a traditional partial differential equation solver.

Chemistry↗
DOE OSTI2024

Convolutional Non-Homogeneous Poisson Process and its Application to Wildfire Ignition Risk Quantification for Power Delivery Networks

To quantify wildfire ignition risks on power delivery networks, the current practice predominantly relies on the empirically calculated fire danger indices, which may not well capture the effects of dynamically changing environmental factors. This article proposes a spatio-temporal point process model, known as the Convolutional Non-homogeneous Poisson Process (cNHPP), and applies the model to quantify wildfire ignition risks for power delivery networks. The proposed model captures both the current (i.e., instantaneous) and cumulative (i.e., historical) effects of key environmental processes (i.e., covariates) on wildfire risks, as well as the spatio-temporal dependency among different segments of the power delivery network. The computation and interpretation of the intensity function are thoroughly investigated. We apply the proposed approach to estimate wildfire ignition risks on major transmission lines in California, using historical fire data, meteorological and vegetation data obtained from the National Oceanic and Atmospheric Administration and National Aeronautics and Space Administration. Here, a comprehensive comparison study is performed to show the applicability and predictive capability of the proposed approach.

Non-homogeneous Poisson Process↗
DOE OSTI2014

Star-cluster mass and age distributions of two fields in M83 based on HST/WFC3 observations

We study star clusters in two fields in the nearby spiral galaxy M83 using broadband and narrowband optical imaging taken with the Wide Field Camera 3 onboard the Hubble Space Telescope. We present results on the basis of several different catalogs of star clusters in inner and outer fields, and we conclude that different methods of selection do not strongly affect the results, particularly for clusters older than ≈10 Myr. The age distributions can be described by a power law, dN/dτ∝τ{sup γ}, with γ ≈ –0.84 ± 0.12 in the inner field, and γ ≈ –0.48 ± 0.12 in the outer field for τ ≳ 10 Myr. We bracket the difference, Δγ, between the two fields to be in the 0.18 to 0.36 range, based on estimates of the relative star-formation histories. The mass functions can also be described by a power law, dN/dM∝M {sup β}, with β ≈ –1.98 ± 0.14 and β ≈ –2.34 ± 0.26 in the inner and outer fields, respectively. We conclude that the shapes of the mass and age distributions of the clusters in the two fields are similar, as predicted by the quasi-universal model. Any differences between the two fields are at the ≈2σ-3σ (≈1σ-2σ) level for the age (mass) distributions. Therefore, any dependence of these distributions on the local environment is probably weak. We compare the shapes of the distributions with those predicted by two popular cluster disruption models. We find that both show evidence that the clusters are disrupted at a rate that is approximately independent of their mass. We compare the shapes of the distributions with those predicted by two popular cluster disruption models, and find that both show evidence that the clusters are disrupted at a rate that is approximately independent of their mass, and that observational results do not support the earlier disruption of lower-mass clusters relative to their higher-mass counterparts.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Transit and radial velocity survey efficiency comparison for a habitable zone Earth

Transit and radial velocity searches are two techniques for identifying nearby extrasolar planets to Earth that transit bright stars. Identifying a robust sample of these exoplanets around bright stars for detailed atmospheric characterization is a major observational undertaking. In this study we describe a framework that answers the question of whether a transit or radial velocity survey is more efficient at finding transiting exoplanets given the same amount of observing time. Within the framework we show that a transit survey's window function can be approximated using the hypergeometric probability distribution. We estimate the observing time required for a transit survey to find a transiting Earth-sized exoplanet in the habitable zone (HZ) with an emphasis on late-type stars. We also estimate the radial velocity precision necessary to detect the equivalent HZ Earth-mass exoplanet that also transits when using an equal amount of observing time as the transit survey. We find that a radial velocity survey with σ{sub rv} ∼ 0.6 m s{sup –1} precision has comparable efficiency in terms of observing time to a transit survey with the requisite photometric precision σ{sub phot} ∼ 300 ppm to find a transiting Earth-sized exoplanet in the HZ of late M dwarfs. For super-Earths, a σ{sub rv} ∼ 2.0 m s{sup –1} precision radial velocity survey has comparable efficiency to a transit survey with σ{sub phot} ∼ 2300 ppm.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Theoretical investigation of decoherence channels in athermal phonon sensors

The creation and evolution of nonequilibrium phonons is central in applications ranging from cosmological particle searches to decoherence processes in qubits. However, the fundamental understanding of decoherence pathways for athermal phonon distributions in solid-state systems remains an open question. Using first-principles calculations, we investigate the primary decay channels of athermal phonons in two technologically relevant semiconductors—Si and GaAs. We quantify the contributions of anharmonic, isotopic, and interfacial scattering in these materials. From this, we construct a model to estimate the thermal power in a readout scheme as a function of time. We discuss the implication of our results on noise limitations in current phonon sensor designs and strategies for improving coherence in next-generation phonon sensors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

GUNDAM: a toolkit for fast spatial correlation functions in galaxy surveys

ABSTRACT We describe the capabilities of a new software package to calculate two-point correlation functions (2PCFs) of large galaxy samples. The code can efficiently estimate 3D/projected/angular 2PCFs with a variety of statistical estimators and bootstrap errors, and is intended to provide a complete framework (including calculation, storage, manipulation, and plotting) to perform this type of spatial analysis with large redshift surveys. Gundam implements a very fast skip list/linked list algorithm that efficiently counts galaxy pairs and avoids the computation of unnecessary distances. It is several orders of magnitude faster than a naive pair counter, and matches or even surpass other advanced algorithms. The implementation is also embarrassingly parallel, making full use of multicore processors or large computational clusters when available. The software is designed to be flexible, user friendly and easily extensible, integrating optimized, well-tested packages already available in the astronomy community. Out of the box, it already provides advanced features such as custom weighting schemes, fibre collision corrections and 2D correlations. Gundam will ultimately provide an efficient toolkit to analyse the large-scale structure ‘buried’ in upcoming extremely large data sets generated by future surveys.

Donoso, E.↗
DOE OSTI2016

Effects of molecular rotation after ionization and prior to fragmentation on observed recoil-frame photoelectron angular distributions in the dissociative photoionization of nonlinear molecules

Experimental angle-resolved photoelectron-photoion coincidence experiments measure photoelectron angular distributions (PADs) in dissociative photoionization (DPI) in the reference frame provided by the momenta of the emitted heavy fragments. By extension of the nomenclature used with DPI of diatomic molecules, we refer to such a PAD as a recoil-frame PAD (RFPAD). When the dissociation is fast compared to molecular rotational and bending motions, the emission directions of the heavy fragments can be used to determine the orientation of the bonds that are broken in the DPI at the time of the ionization, which is known as the axial-recoil approximation (ARA). When the ARA is valid, the RFPADs correspond to molecular-frame photoelectron angular distributions (MFPADs) when the momenta of a sufficient number of the heavy fragments are determined. When only two fragments are formed, the experiment cannot measure the orientation of the fragments about the recoil axes so that the resulting measured PAD is an azimuthally averaged RFPAD (AA-RFPAD). In this paper we consider how the breakdown of the ARA due to rotation will modify the observed RFPADs for DPI processes in nonlinear molecules for ionization by light of arbitrary polarization. This model is applied to the core C $1s$ DPI of ${\mathrm{CH}}_{4}$, with the results compared to experimental measurements and previous theoretical calculations done within the ARA. The published results indicate that there is a breakdown in the ARA for two-fragment events where the heavy-fragment kinetic energy release was less than 9 eV. Finally, including the breakdown of the ARA due to rotation in our calculations gives very good agreement with the experimental AA-RFPAD, leading to an estimate of upper bounds on the predissociative lifetimes as a function of the kinetic energy release of the intermediate ion states formed in the DPI process.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Particle production as a function of charged-particle flattenicity in 𝑝⁢𝑝 collisions at $\sqrt{s}$ = 13 TeV

This paper reports the first measurement of the transverse momentum (𝑝 T ) spectra of primary charged pions, kaons, (anti)protons, and unidentified particles as a function of the charged-particle flattenicity in pp collisions at $\sqrt{s}$ =13 TeV. Flattenicity is a novel event shape observable that is measured in the pseudorapidity intervals covered by the V0 detector, 2.8 < 𝜂 < 5.1 and −3.7 < 𝜂 < −1.7. According to QCD-inspired phenomenological models, it shows sensitivity to multiparton interactions and is less affected by biases toward larger 𝑝 T due to local multiplicity fluctuations in the V0 acceptance than multiplicity. The analysis is performed in minimum-bias (MB) as well as in high-multiplicity events up to 𝑝 T = 20 GeV/⁢𝑐. The event selection requires at least one charged particle produced in the pseudorapidity interval |𝜂| < 1. The measured 𝑝 T distributions, average 𝑝 T , kaon-to-pion and proton-to-pion particle ratios, presented in this paper, are compared to model calculations using pythia 8 based on color strings and EPOS LHC. The modification of the 𝑝 T -spectral shapes in low-flattenicity events that have large event activity with respect to those measured in MB events develops a pronounced peak at intermediate 𝑝 T (2 < 𝑝 T < 8 GeV/𝑐), and approaches the vicinity of unity at higher 𝑝 T . The results are qualitatively described by pythia, and they show different behavior than those measured as a function of charged-particle multiplicity based on the V0M estimator.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

Influence of phase connectivity on the relationship among capillary pressure, fluid saturation, and interfacial area in two-fluid-phase porous medium systems

Here, multiphase flow in porous medium systems is typically modeled using continuum mechanical representations at the macroscale in terms of averaged quantities. These models require closure relations to produce solvable forms. One of these required closure relations is an expression relating fluid pressures, fluid saturations, and, in some cases, the interfacial area between the fluid phases, and the Euler characteristic. An unresolved question is whether the inclusion of these additional morphological and topological measures can lead to a non-hysteretic closure relation compared to the hysteretic forms that are used in traditional models, which typically do not include interfacial areas, or the Euler characteristic. We develop a lattice-Boltzmann (LB) simulation approach to investigate the equilibrium states of a two-fluid-phase porous medium system, which include disconnected now- wetting phase features. The proposed approach is applied to a synthetic medium consisting of 1,964 spheres arranged in a random, non-overlapping, close-packed manner, yielding a total of 42,908 different equilibrium points. This information is evaluated using a generalized additive modeling approach to determine if a unique function from this family exists, which can explain the data. The variance of various model estimates is computed, and we conclude that, except for the limiting behavior close to a single fluid regime, capillary pressure can be expressed as a deterministic and non-hysteretic function of fluid saturation, interfacial area between the fluid phases, and the Euler characteristic. This work is unique in the methods employed, the size of the data set, the resolution in space and time, the true equilibrium nature of the data, the parameterizations investigated, and the broad set of functions examined. The conclusion of essentially non-hysteretic behavior provides support for an evolving class of two-fluid-phase flow in porous medium systems models.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Variational Principle for Mass Transport

A variation principle for mass transport in solids is derived that recasts transport coefficients as minima of local thermodynamic average quantities. The result is independent of diffusion mechanisms and applies to amorphous and crystalline systems. This unifies different computational approaches for diffusion and provides a framework for the creation of new approximation methods with error estimation. It gives a different physical interpretation of the Green function. Lastly, the variational principle quantifies the accuracy of competing approaches for a nontrivial diffusion problem.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

K in an Urban World: New Contexts for Hydraulic Conductivity

Abstract Hydraulic conductivity ( K ) is a key hydrologic parameter widely recognized to be difficult to estimate and constrain, with little consistent assessment in disturbed, urbanized soils. To estimate K , it is either measured, or simulated by pedotransfer functions, which relate K to easily measured soil properties. We measured K in urbanized soils by double‐ring infiltrometer ( K dring ), near‐saturated tension infiltrometry ( K minidisk ), and constant head borehole permeametry ( K borehole ), along with other soil properties across the major soil orders in 12 United States cities. We compared measured K with that predicted from the pedotransfer function, ROSETTA. We found that regardless of soil texture, K dring was consistently larger than K minidisk ; with the latter having slightly less sample variance. K borehole was dependent upon specific subsurface conditions, and contrary to common expectations, did not always decrease with depth. Based on either soil textural class, or percent textural separates (sand, silt clay), ROSETTA did not accurately predict measured K for surface nor subsurface soils. We go on to discuss how K varies in urban landscapes, the role of measurement methods and artifacts in the perception of this metric, and implications for hydrologic modeling. Overall, we aim to inspire consistency and coherence when addressing K ‐related challenges in sustainable urban water management.

Shuster, W. D.↗
DOE OSTI2022

An automated workflow that generates atom mappings for large‐scale metabolic models and its application to Arabidopsis thaliana

SUMMARY Quantification of reaction fluxes of metabolic networks can help us understand how the integration of different metabolic pathways determines cellular functions. Yet, intracellular fluxes cannot be measured directly but are estimated with metabolic flux analysis (MFA), which relies on the patterns of isotope labeling of metabolites in the network. The application of MFA also requires a stoichiometric model with atom mappings that are currently not available for the majority of large‐scale metabolic network models, particularly of plants. While automated approaches such as the Reaction Decoder Toolkit (RDT) can produce atom mappings for individual reactions, tracing the flow of individual atoms of the entire reactions across a metabolic model remains challenging. Here we establish an automated workflow to obtain reliable atom mappings for large‐scale metabolic models by refining the outcome of RDT, and apply the workflow to metabolic models of Arabidopsis thaliana . We demonstrate the accuracy of RDT through a comparative analysis with atom mappings from a large database of biochemical reactions, MetaCyc. We further show the utility of our automated workflow by simulating 15 N isotope enrichment and identifying nitrogen (N)‐containing metabolites which show enrichment patterns that are informative for flux estimation in future 15 N‐MFA studies of A. thaliana . The automated workflow established in this study can be readily expanded to other species for which metabolic models have been established and the resulting atom mappings will facilitate MFA and graph‐theoretic structural analyses with large‐scale metabolic networks.

59 BASIC BIOLOGICAL SCIENCES↗