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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 613 records · Page 34
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

A Typology for Characterizing Human Action in MultiSector Dynamics Models

The role of individual and collective human agency is increasingly recognized as a prominent and arguably paramount determinant in shaping the behavior, trajectory, and vulnerability of multisector systems. This human influence operates at multiple scales: from short-term (hourly to daily) to long-term (annually to centennial) timescales, and from the local to the global, pushing systems towards either desirable or undesirable outcomes. However, the effort to represent human systems in multisector models has been fragmented across philosophical, methodological, and disciplinary lines. To cohere insights across diverse modeling approaches, we present a new typology for classifying how human actors are represented in the broad suite of coupled human-natural system models that are applied in MultiSector Dynamics (MSD) research. The typology conceptualizes a “sector” as a system-of-systems that includes a diverse group of human actors, defined across individual to collective social levels, involved in governing, provisioning, and utilizing products, goods, or services towards some human end. We trace the salient features of modeled representations of human systems by organizing the typology around three key questions: 1) Who are the modeled actors in MSD systems? 2) What are their modeled actions? 3) How and for what purpose are these actors and actions operationalized in a computational model? The typology is used to critically examine existing models and chart the frontier of future human systems modeling for MSD research.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2013

Application of Physiologically Based Pharmacokinetic Modeling to Predict Acetaminophen Metabolism and Pharmacokinetics in Children

Acetaminophen (APAP) is a widely used analgesic and antipyretic drug that undergoes extensive phase I and II metabolism. To better understand the kinetics of this process and to characterize the dynamic changes in metabolism and pharmacokinetics (PK) between children and adults, we developed a physiologically based PK (PBPK) model for APAP integrating in silico, in vitro, and in vivo PK data into a single model. The model was developed and qualified for adults and subsequently expanded for application in children by accounting for maturational changes from birth. Once developed and qualified, it was able to predict clinical PK data in neonates (0–28 days), infants (29 days to <2 years), children (2 to <12 years), and adolescents (12–17 years) following intravenous and orally administered APAP. This approach represents a general strategy for projecting drug exposure in children, in the absence of pediatric PK information, using previous drug- and system-specific information of adults and children through PBPK modeling.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2018

Intercomparison of phenological transition dates derived from the PhenoCam Dataset V1.0 and MODIS satellite remote sensing

Phenology is a valuable diagnostic of ecosystem health, and has applications to environmental monitoring and management. Here, we conduct an intercomparison analysis using phenological transition dates derived from near-surface PhenoCam imagery and MODIS satellite remote sensing. We used approximately 600 site-years of data, from 128 camera sites covering a wide range of vegetation types and climate zones. During both “greenness rising” and “greenness falling” transition phases, we found generally good agreement between PhenoCam and MODIS transition dates for agricultural, deciduous forest, and grassland sites, provided that the vegetation in the camera field of view was representative of the broader landscape. The correlation between PhenoCam and MODIS transition dates was poor for evergreen forest sites. We discuss potential reasons (including sub-pixel spatial heterogeneity, flexibility of the transition date extraction method, vegetation index sensitivity in evergreen systems, and PhenoCam geolocation uncertainty) for varying agreement between time series of vegetation indices derived from PhenoCam and MODIS imagery. This analysis increases our confidence in the ability of satellite remote sensing to accurately characterize seasonal dynamics in a range of ecosystems, and provides a basis for interpreting those dynamics in the context of tangible phenological changes occurring on the ground.

47 OTHER INSTRUMENTATION↗
DOE OSTI2015

Depinning transition of a domain wall in ferromagnetic films

Here, we report first principle numerical study of domain wall (DW) depinning in two-dimensional magnetic film, which is modeled by 2D random-field Ising system with the dipole-dipole interaction. We observe non-conventional activation-type motion of DW and reveal the fractal structure of DW near the depinning transition. We determine scaling functions describing critical dynamics near the transition and obtain universal exponents establishing connection between thermal softening of pinning potential and critical dynamics. In addition, we observe that tuning the strength of the dipole-dipole interaction switches DW dynamics between two different universality classes, corresponding to two distinct dynamic regimes characterized by non-Arrhenius and conventional Arrhenius-type DW motions.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Enhanced sampling simulation analysis of the structure of lignin in the THF–water miscibility gap

Using temperature replica-exchange molecular dynamics, we characterize a globule-to-coil transition for a softwood-like lignin biopolymer in a tetrahydrofuran (THF)-water cosolvent system at temperatures at which the cosolvent undergoes a de-mixing transition. The lignin is found to be in a coil state, similar to that in the high-temperature miscible region. Analysis of the transition kinetics indicates that THF acts in a surfactant-like fashion. In conclusion, the present study thus suggests that THF-water based pretreatments may efficiently remove lignin from biomass even at relatively low (non-water boiling) temperatures.

09 BIOMASS FUELS↗
DOE OSTI2015

Structure, viscoelasticity, and interfacial dynamics of a model polymeric bicontinuous microemulsion

Here, we have systematically studied the equilibrium structure and dynamics of a polymeric bicontinuous microemulsion (BμE) composed of poly(cyclohexylethylene) (PCHE), poly(ethylene) (PE), and a volumetrically symmetric PCHE–PE diblock copolymer, using dynamic mechanical spectroscopy, small angle X-ray and neutron scattering, and transmission electron microscopy. The BμE was investigated over an 80 °C temperature range, revealing a structural evolution and a rheological response not previously recognized in such systems. As the temperature is reduced below the point associated with the lamellar-disorder transition at compositions adjacent to the microemulsion channel, the interfacial area per chain of the BμE approaches that of the neat (undiluted) lamellar diblock copolymer. With increasing temperature, the diblock-rich interface swells through homopolymer infiltration. Time–temperature-superposed linear dynamic data obtained as a function of frequency show that the viscoelastic response of the BμE is strikingly similar to that of the fluctuating pure diblock copolymer in the disordered state, which we associate with membrane undulations and the breaking and reforming of interfaces. This work provides new insights into the structure and dynamics that characterize thermodynamically stable BμEs in the limits of relatively weak and strong segregation.

36 MATERIALS SCIENCE↗
DOE OSTI2016

The effects of cation–anion clustering on defect migration in MgAl 2 O 4

Magnesium aluminate spinel (MgAl 2 O 4 ), like many other ceramic materials, offers a range of technological applications, from nuclear reactor materials to military body armor. For many of these applications, it is critical to understand both the formation and evolution of lattice defects throughout the lifetime of the material. We use the Speculatively Parallel Temperature Accelerated Dynamics (SpecTAD) method to investigate the effects of di-vacancy and di-interstitial formation on the mobility of the component defects. From long-time trajectories of the state-to-state dynamics, we characterize the migration pathways of defect clusters, and calculate their self-diffusion constants across a range of temperatures. We find that the clustering of Al and O vacancies drastically reduces the mobility of both defects, while the clustering of Mg and O vacancies completely immobilizes them. For interstitials, we find that the clustering of Mg and O defects greatly reduces O interstitial mobility, but has only a weak effect on Mg. Lastly, these findings illuminate important new details regarding defect kinetics relevant to the application of MgAl 2 O 4 in extreme environments.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Insights into the broadband emission of the TeV blazar Mrk 501 during the first X-ray polarization measurements

Aims.We present the first multiwavelength study of Mrk 501 that contains simultaneous very-high-energy (VHE)γ-ray observations and X-ray polarization measurements from the Imaging X-ray Polarimetry Explorer (IXPE). Methods.We used radio-to-VHE data from a multiwavelength campaign carried out between March 1, 2022, and July 19, 2022 (MJD 59639 to MJD 59779). The observations were performed by MAGIC,Fermi-LAT,NuSTAR,Swift(XRT and UVOT), and several other instruments that cover the optical and radio bands to complement the IXPE pointings. We characterized the dynamics of the broadband emission around the X-ray polarization measurements through its multiband fractional variability and correlations, and compared changes observed in the polarization degree to changes seen in the broadband emission using a multi-zone leptonic scenario. Results.During the IXPE pointings, the VHE state is close to the average behavior, with a 0.2–1 TeV flux of 20%–50% of the emission of the Crab Nebula. Additionally, it shows low variability and a hint of correlation between VHEγ-rays and X-rays. Despite the average VHE activity, an extreme X-ray behavior is measured for the first two IXPE pointings, taken in March 2022 (MJD 59646 to 59648 and MJD 59665 to 59667), with a synchrotron peak frequency > 1 keV. For the third IXPE pointing, in July 2022 (MJD 59769 to 59772), the synchrotron peak shifts toward lower energies and the optical/X-ray polarization degrees drop. All three IXPE epochs show an atypically low Compton dominance in theγ-rays. The X-ray polarization is systematically higher than at lower energies, suggesting an energy stratification of the jet. While during the IXPE epochs the polarization angles in the X-ray, optical, and radio bands align well, we find a clear discrepancy in the optical and radio polarization angles in the middle of the campaign. Such results further support the hypothesis of an energy-stratified jet. We modeled broadband spectra taken simultaneous to the IXPE pointings, assuming a compact zone that dominates in the X-rays and the VHE band, and an extended zone stretching farther downstream in the jet that dominates the emission at lower energies.NuSTARdata allow us to precisely constrain the synchrotron peak and therefore the underlying electron distribution. The change between the different states observed in the three IXPE pointings can be explained by a change in the magnetization and/or the emission region size, which directly connects the shift in the synchrotron peak to lower energies with the drop in the polarization degree.

Astronomy & Astrophysics↗
DOE OSTI2014

NMR spin relaxation in proteins: The patterns of motion that dissipate power to the bath

We developed in recent years the two-body coupled-rotator slowly relaxing local structure (SRLS) approach for the analysis of NMR relaxation in proteins. The two bodies/rotators are the protein (diffusion tensor D{sub 1}) and the spin-bearing probe, e.g., the {sup 15}N−{sup 1}H bond (diffusion tensor, D{sub 2}), coupled by a local potential (u). A Smoluchowski equation is solved to yield the generic time correlation functions (TCFs), which are sums of weighted exponentials (eigenmodes). By Fourier transformation one obtains the generic spectral density functions (SDFs) which underlie the experimental relaxation parameters. The typical paradigm is to characterize structural dynamics in terms of the best-fit values of D{sub 1}, D{sub 2}, and u. Additional approaches we pursued employ the SRLS TCFs, SDFs, or eigenmodes as descriptors. In this study we develop yet another perspective. We consider the SDF as function of the angular velocity associated with the fluctuating fields underlying NMR relaxation. A parameter called j-fraction, which represents the relative contribution of eigenmode, i, to a given value of the SDF function at a specific frequency, ω, is defined. j-fraction profiles of the dominant eigenmodes are derived for 0 ≤ ω ≤ 10{sup 12} rad/s. They reveal which patterns of motion actuate power dissipation at given ω-values, what are their rates, and what is their relative contribution. Simulations are carried out to determine the effect of timescale separation, D{sub 1}/D{sub 2}, axial potential strength, and local diffusion axiality. For D{sub 1}/D{sub 2} ≤ 0.01 and strong local potential of 15 k{sub B}T, power is dissipated by global diffusion, renormalized (by the strong potential) local diffusion, and probe diffusion on the surface of a cone (to be called cone diffusion). For D{sub 1}/D{sub 2} = 0.1, power is dissipated by mixed eigenmodes largely of a global-diffusion-type or cone-diffusion-type, and a nearly bare renormalized-local-diffusion eigenmode. For D{sub 1}/D{sub 2} > 0.1, most eigenmodes are of a mixed type. The analysis is affected substantially by reducing the potential strength from 15 to 5 k{sub B}T, and/or allowing for axial D{sub 2} with D{sub 2,∥}/D{sub 2,⊥} = 10. The scheme developed is applied to {sup 15}N−{sup 1}H relaxation from the β-sheet residue K19 and the α-helix residue A34 of the third immunoglobulin-binding domain of streptococcal protein G. Previous studies revealed rhombic local potentials with different rhombicity around C{sub i−1}{sup α}−C{sub i}{sup α}, and different timescale separation (0.047 for K19 and 0.102 for A34). Here, we find that K19 and A34 dissipate power to the bath through global diffusion, mixed cone-diffusion-related and mixed renormalized-local-diffusion-related motions. At small ω-values, A34 is more effective than K19 in dissipating power. In general, it executes faster cone-diffusion-type, and slower renormalized-local-diffusion-type and local-probe-fluctuation-type motions. K19 experiences faster N−H fluctuations than A34. Eigenmode clustering, experienced by K19 to a larger extent, is observed in the fast-probe-fluctuation regime. New information on the effect of the structural context on N−H bond dynamics has been obtained. The patterns of motion that dissipate NMR-relaxation-related power illuminate protein dynamics from a new perspective. They constitute yet another qualifier of N−H bond dynamics. This study sets the stage for developing ways for enhancing the contribution of desired pathways for power dissipation at selected angular velocities.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Copper dimer interactions on a thermomechanical superfluid {sup 4}He fountain

Laser induced fluorescence imaging and frequency domain excitation spectroscopy of the copper dimer (B{sup 1}Σ{sub g}{sup +}←X{sup 1}Σ{sub u}{sup +}) in thermomechanical helium fountain at 1.7 K are demonstrated. The dimers penetrate into the fountain provided that their average propagation velocity is ca. 15 m/s. This energy threshold is interpreted in terms of an imperfect fountain liquid-gas interface, which acts as a trap for low velocity dimers. Orsay-Trento density functional theory calculations for superfluid {sup 4}He are used to characterize the dynamics of the dimer solvation process into the fountain. The dimers first accelerate towards the fountain surface and once the surface layer is crossed, they penetrate into the liquid and further slow down to Landau critical velocity by creating a vortex ring. Theoretical lineshape calculations support the assignment of the experimentally observed bands to Cu{sub 2} solvated in the bulk liquid. The vibronic progressions are decomposed of a zero-phonon line and two types of phonon bands, which correlate with solvent cavity interface compression (t < 200 fs) and expansion (200 < t < 500 fs) driven by the electronic excitation. The presented experimental method allows to perform molecular spectroscopy in bulk superfluid helium where the temperature and pressure can be varied.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Microfluidic sorting of protein nanocrystals by size for X-ray free-electron laser diffraction

The advent and application of the X-ray free-electron laser (XFEL) has uncovered the structures of proteins that could not previously be solved using traditional crystallography. While this new technology is powerful, optimization of the process is still needed to improve data quality and analysis efficiency. One area is sample heterogeneity, where variations in crystal size (among other factors) lead to the requirement of large data sets (and thus 10–100 mg of protein) for determining accurate structure factors. To decrease sample dispersity, we developed a high-throughput microfluidic sorter operating on the principle of dielectrophoresis, whereby polydisperse particles can be transported into various fluid streams for size fractionation. Using this microsorter, we isolated several milliliters of photosystem I nanocrystal fractions ranging from 200 to 600 nm in size as characterized by dynamic light scattering, nanoparticle tracking, and electron microscopy. Sorted nanocrystals were delivered in a liquid jet via the gas dynamic virtual nozzle into the path of the XFEL at the Linac Coherent Light Source. We obtained diffraction to ∼4 Å resolution, indicating that the small crystals were not damaged by the sorting process. We also observed the shape transforms of photosystem I nanocrystals, demonstrating that our device can optimize data collection for the shape transform-based phasing method. Using simulations, we show that narrow crystal size distributions can significantly improve merged data quality in serial crystallography. From this proof-of-concept work, we expect that the automated size-sorting of protein crystals will become an important step for sample production by reducing the amount of protein needed for a high quality final structure and the development of novel phasing methods that exploit inter-Bragg reflection intensities or use variations in beam intensity for radiation damage-induced phasing. This method will also permit an analysis of the dependence of crystal quality on crystal size.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Study on process and characterization of high-temperature resistance polyimide composite

A novel polyimide composite with upper-use temperature of 420°C was prepared by autoclave process. The thermogravimetic analysis and rheological properties of uncured polyimide resin powders were analyzed. The influences of process parameters and post-treatment process on the properties of composites were also investigated. The morphologies of polyimide composites after shear fracture were observed by scanning electron microscope (SEM). The high-temperature resistance of composite was characterized by dynamic mechanical thermal analyzer (DMTA). Results showed that the imidization reaction mainly occurred in the temperature range of 100°C~220°C, and the largest weight loss rate appearing at 145°C indicated a drastic imidization reaction occurred. The melt viscosity of polyimide resin decreased with increasing the temperature between 220°C ∼305°C, and then increased with the increase of temperature due to the molecular crosslinking reactions. The fiber volume contents and void contents could be effectively controlled by applying the pressure step by step. The fiber volume content was sensitive to the initial pressure (P{sub i}) during the imidization. The second-stage pressure (P{sub 2}) and the temperature for applying the P{sub 2} (T{sub 2}) during the imidization had a great effect on the void content of composite. Good mechanical properties and interfacial adhesion of polyimide composite could obtain by optimized process. The post-treatment process can obviously increase the high-temperature resistance of polyimide composite. The polyimide composite treated at 420°C exhibited good retention of mechanical properties at 420°C and had a glass transition temperature (Tg) of 456°C. The retentions of flexible strength, flexible modulus and short beam shear strength of polyimide composite at 420°C were 65%, 84% and 62% respectively.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Non-contact magnetically coupled rectilinear-rotary oscillations to exploit low-frequency broadband energy harvesting with frequency up-conversion

Ambient vibrations have a rectilinear and broadband nature and are particularly rich in the low-frequency regions. This letter reports an electromagnetic energy harvester to transform low-frequency broadband rectilinear vibrations into electricity with frequency up-conversion. The harvester consists of a rectilinear oscillator and a rotary oscillator coupled through magnetic force induced by four arc permanent magnets centrosymmetrically distributed on each oscillator. The rotary oscillator also includes two repulsive magnets and six stationary coils with steel screws inside to obtain and maintain four equilibrium positions with shallowed potential wells. The magnetic interaction between the rectilinear oscillator and the rotary oscillator is formulated using a magnetic dipole model. The restoring torque induced by the steel screws on the rotor is experimentally measured. Magnetically coupled governing equations are derived and their numerical solutions are used to characterize the dynamic response of the harvester under chirp excitations. Experimental results demonstrate its excellent harvesting capability of scavenging low-frequency wideband vibrational energy under slow-frequency-drifted excitations, simple harmonic excitations, and mixed-frequency excitations. Under harmonic excitations, the rectilinear oscillator vibrates non-harmonically but approximately periodically, while the rotary counterpart oscillates in a more complex pattern varying with the excitation frequency, which leads to the frequency up-conversion (up to 10 times increase) and broadened bandwidth (25% increase from its resonant frequency). Experiments show an output voltage of 5 V (RMS)/40 V (Peak to Peak) and an output power of 55 mW (RMS)/950 mW (Peak) at an optimal load of 465 Ω under harmonic excitation of 4 Hz at 0.7 g.

Deng, Wei (ORCID:0000000194598151)↗
DOE OSTI2017

Vortex pinning and irreversibility fields in FeS 1– x Se x ( x = 0, 0.06)

In this paper, we report strong vortex pinning and large irreversibility fields in single crystals of tetragonal FeS 1–x Se x (x = 0, 0.06). Vortex dynamics is characterized by crossover in field dependence of the depinning energy U 0 , indicative of single flux surface pinning to the region of collective flux pinning on point-like defects. Finally, the close proximity of the irreversibility lines to the upper critical field (H c2 ) is consistent with strong pinning in FeS and FeS 0.94 Se 0.06 , pointing that new materials with building-blocks of FeS 4 tetrahedra are likely to host high critical currents.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Stochastic equation of motion approach to fermionic dissipative dynamics. I. Formalism

In this work, we establish formally exact stochastic equation of motion (SEOM) theory to describe the dissipative dynamics of fermionic open systems. The construction of the SEOM is based on a stochastic decoupling of the dissipative interaction between the system and fermionic environment, and the influence of environmental fluctuations on the reduced system dynamics is characterized by stochastic Grassmann fields. Meanwhile, numerical realization of the time-dependent Grassmann fields has remained a long-standing challenge. To solve this problem, we propose a minimal auxiliary space (MAS) mapping scheme with which the stochastic Grassmann fields are represented by conventional c-number fields along with a set of pseudo-levels. This eventually leads to a numerically feasible MAS-SEOM method. The important properties of the MAS-SEOM are analyzed by making connection to the well-established time-dependent perturbation theory and the hierarchical equations of motion theory. The MAS-SEOM method provides a potentially promising approach for the accurate and efficient simulation of fermionic open systems at ultra-low temperatures.

Han, Lu (ORCID:0000000339002225)↗
DOE OSTI2025

Dynamical correlation between ions in liquid seen in real space and time

Controlling ionic transport in liquids is anticipated to provide new scientific and technological opportunities, but it requires accurate knowledge of atomic-scale dynamics of ions beyond the hydrodynamic description. Atomic dynamics in liquids is characterized by strong and dynamical correlations among atoms, which render a conventional approach to describing the dynamics in reciprocal space challenging. We propose an alternative approach to describe liquid dynamics in real space and time using the time-delayed two-body correlation function, Van Hove correlation function, and discuss recent results on the local dynamics in water and electrolytes.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2014

Test-particle acceleration in a hierarchical three-dimensional turbulence model

The acceleration of charged particles is relevant to the solar corona over a broad range of scales and energies. High-energy particles are usually detected in concomitance with large energy release events like solar eruptions and flares. Nevertheless, acceleration can occur at smaller scales, characterized by dynamical activity near current sheets. To gain insight into the complex scenario of coronal charged particle acceleration, we investigate the properties of acceleration with a test-particle approach using three-dimensional magnetohydrodynamic (MHD) models. These are obtained from direct solutions of the reduced MHD equations, well suited for a plasma embedded in a strong axial magnetic field, relevant to the inner heliosphere. A multi-box, multiscale technique is used to solve the equations of motion for protons. This method allows us to resolve an extended range of scales present in the system, namely, from the ion inertial scale of the order of a meter up to macroscopic scales of the order of 10 km (1/100th of the outer scale of the system). This new technique is useful to identify the mechanisms that, acting at different scales, are responsible for acceleration to high energies of a small fraction of the particles in the coronal plasma. We report results that describe acceleration at different stages over a broad range of time, length, and energy scales.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Critical surface for explosions of rotational core-collapse supernovae

The effect of rotation on the explosion of core-collapse supernovae is investigated systematically in three-dimensional simulations. In order to obtain the critical conditions for explosion as a function of mass accretion rate, neutrino luminosity, and specific angular momentum, rigidly rotating matter was injected from the outer boundary with an angular momentum, which is increased every 500 ms. It is found that there is a critical value of the specific angular momentum, above which the standing shock wave revives, for a given combination of mass accretion rate and neutrino luminosity, i.e., an explosion can occur by rotation even if the neutrino luminosity is lower than the critical value for a given mass accretion rate in non-rotational models. The coupling of rotation and hydrodynamical instabilities plays an important role in characterizing the dynamics of shock revival for the range of specific angular momentum that are supposed to be realistic. Contrary to expectations from past studies, the most rapidly expanding direction of the shock wave is not aligned with the rotation axis. Being perpendicular to the rotation axis on average, it can be oriented in various directions. Its dispersion is small when the spiral mode of the standing accretion shock instability (SASI) governs the dynamics, while it is large when neutrino-driven convection is dominant. As a result of the comparison between two-dimensional and three-dimensional rotational models, it is found that m ≠ 0 modes of neutrino-driven convection or SASI are important for shock revival around the critical surface.

79 ASTRONOMY AND ASTROPHYSICS↗