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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 559 records · Page 31
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Extrapolating Contaminant Effects from Individuals to Populations: A Case Study on Nanoparticle Toxicity to Daphnia Fed Environmentally Relevant Food Levels

Ecological risk assessment (ERA) is charged with assessing the likelihood a chemical will have adverse environmental or ecological effects. When assessing the risk of a potential contaminant to biological organisms, ecologists are most concerned with the sustainability of populations of organisms, rather than protecting every individual. However, ERA most commonly relies on data on the effect of a potential contaminant on individuals because these experiments are more feasible than costly population-level exposures. In this work, we address the challenge of extrapolating these individual-level results to predict population-level effects. Previous per-capita population growth rate estimates calculated from individual-level exposures of Daphnia pulicaria to silver nanoparticles (AgNPs) at different food rations predict a critical daily food requirement for daphnid populations exposed to 200 μg/L AgNPs to avoid extinction. To test this, we exposed daphnid populations to the same AgNP concentration at three different food inputs, with the lowest ration close to the extinction threshold predicted from data on individuals. The two populations with the higher food inputs persisted, and the population with the lowest food input went extinct after 50 days but did persist through two generations. Further, we demonstrate that we can extrapolate between these levels of biological organization by parameterizing an individual-level biomass model with data on individuals’ response to AgNPs and using these parameters to predict the outcome for control and AgNP-exposed populations. Key to successful extrapolation is careful modeling of temporal changes in resource density, driven by both the experimental protocols and feedback from the consumer. The implication for ecotoxicology is that estimates of extinction thresholds based on studies of individuals may be reliable predictors of population outcomes, but only with careful treatment of resource dynamics.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2017

Morphomechanical and structural changes induced by ROCK inhibitor in breast cancer cells

The EMT phenomenon is based on tumour progression. The cells lose their physiologic phenotype and assumed a mesenchymal phenotype characterized by an increased migratory capacity, invasiveness and high resistance to apoptosis. In this process, RHO family regulates the activation or suppression of ROCK (Rho-associated coiled-coil containing protein kinase) which in turn regulates the cytoskeleton dynamics. However, while the biochemical mechanisms are widely investigated, a comprehensive and careful estimation of biomechanical changes has not been extensively addressed. In this work, we used a strong ROCK inhibitor, Y-27632, to evaluate the effects of inhibition on living breast cancer epithelial cells by a biomechanical approach. Atomic Force Microscopy (AFM) was used to estimate changes of cellular elasticity, quantified by Young's modulus parameter. The morphometric alterations were analyzed by AFM topographies and Confocal Laser Scanning Microscopy (CLSM). Our study revealed a significant modification in the Young's modulus after treatment, especially as regards cytoskeletal region. Our evidences suggest that the use of Y-27632 enhanced the cell rigidity, preventing cell migration and arrested the metastasization process representing a potential powerful factor for cancer treatment. - Highlights: • RHO family regulated the activation or suppression of ROCK (Rho-associated protein kinase). • ROCK inhibitor (Y-2763) modified the Young Modulus's in the cytoskeletal region. • Y-2763 enhanced the cell rigidity and arrested metestatisation process. • Rock inhibitor reduction of cell elasticity envisaged novel antitumor therapies.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2018

Molecular Dynamics Study of Combustion Reactions in Supercritical Environment. Part 3: Boxed MD Study of CH 3 + HO 2 → CH 3 O + OH Reaction Kinetics

The kinetics of reaction CH 3 + HO 2 → CH 3 O + OH in supercritical carbon dioxide media at pressures from 0.3 to 1000 atm in the temperature range (600–1600) K was studied using boxed molecular dynamics simulations at QM/MM theory level with periodical boundary conditions. The mechanism of this process includes two consecutive steps: formation and decomposition of CH 3 OOH intermediate. We calculated the activation free energies and rate constants of each step, then used Bodenstein’s quasistationary concentrations approximation to estimate the rate constants of the reaction. On the basis of the temperature dependence of the rate constants, parameters in the extended Arrhenius equation were determined. Furthermore, we found that reaction rate of each step, as well as overall reaction, increases with increasing CO 2 pressure in the system. The most capable zone for the process is T = 1000–1200 K, and the CO 2 pressure is about 100 atm.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

First-Principles Approach for Assessing Cold Electron Injection Efficiency of Dye-Sensitized Solar Cell: Elucidation of Mechanism of Charge Injection and Recombination

The adequacy of the inclusion of spacer units in the metal-free D-π–A organic dyes pertaining to the augmentation of dye-sensitized solar cell (DSSC) efficiency has been examined through the excited-state simulations of the charge injection and recombination processes at the dye–semiconductor interface. Within the framework of the time-dependent density functional theory, the proposed computational studies focus on the precise evaluation of pivotal factors controlling the rates of photoinduced charge-transfer and energy-transfer processes, including electronic coupling, reorganization energy, and threshold energy barrier in the semiclassical Marcus formalism. The estimation of the fluorescent state appears to be the crucial step while explaining the ultrafast electron injection process and the charge recombination at the Marcus inverted region, as revealed by the obtained results. The retardation of charge recombination is facilitated by the insertion of a thiophene moiety between the π-bridge and the acceptor units. The estimated cold electron injection efficiencies deploying the Onsager–Braun theory, that rely on the computations of cold electron injection lifetime and cold electron lifetime, show a linear correlation with the experimental photovoltaic parameters of the DSSC comprising short-circuit current density, open-circuit voltage, and power conversion efficiency. The outcomes of the present investigation establish a basis for unraveling the mechanism of intricate dynamical processes upon photoexcitation of the sensitizers, as well as devising plausible routes for functional DSSC materials.

14 SOLAR ENERGY↗
DOE OSTI2014

Effects of anisotropies in turbulent magnetic diffusion in mean-field solar dynamo models

We study how anisotropies of turbulent diffusion affect the evolution of large-scale magnetic fields and the dynamo process on the Sun. The effect of anisotropy is calculated in a mean-field magnetohydrodynamics framework assuming that triple correlations provide relaxation to the turbulent electromotive force (so-called the 'minimal τ-approximation'). We examine two types of mean-field dynamo models: the well-known benchmark flux-transport model and a distributed-dynamo model with a subsurface rotational shear layer. For both models, we investigate effects of the double- and triple-cell meridional circulation, recently suggested by helioseismology and numerical simulations. To characterize the anisotropy effects, we introduce a parameter of anisotropy as a ratio of the radial and horizontal intensities of turbulent mixing. It is found that the anisotropy affects the distribution of magnetic fields inside the convection zone. The concentration of the magnetic flux near the bottom and top boundaries of the convection zone is greater when the anisotropy is stronger. It is shown that the critical dynamo number and the dynamo period approach to constant values for large values of the anisotropy parameter. The anisotropy reduces the overlap of toroidal magnetic fields generated in subsequent dynamo cycles, in the time-latitude 'butterfly' diagram. If we assume that sunspots are formed in the vicinity of the subsurface shear layer, then the distributed dynamo model with the anisotropic diffusivity satisfies the observational constraints from helioseismology and is consistent with the value of effective turbulent diffusion estimated from the dynamics of surface magnetic fields.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

A measurement of the black hole mass in NGC 1097 using ALMA

We present an estimate of the mass of the supermassive black hole (SMBH) in the nearby type-1 Seyfert galaxy NGC 1097 using Atacamma Large Millimeter/submillimeter Array (ALMA) observations of dense gas kinematics. Dense molecular gas dynamics are traced with HCN(J=1−0) and HCO{sup +}(J=1−0) emission lines. Assuming a host galaxy inclination of 46{sup ∘}, we derive an SMBH mass, M{sub BH}=1.40{sub −0.32}{sup +0.27}×10{sup 8 }M{sub ⊙}, and an I-band mass to light ratio to be 5.14{sub −0.04}{sup +0.03}, using HCN(J=1−0). The estimated parameters are consistent between the two emission lines. The measured SMBH mass is in good agreement with the SMBH mass and bulge velocity dispersion relationship. Our result showcases ALMA’s potential for deriving accurate SMBH masses, especially for nearby late-type galaxies. Larger samples and accurate SMBH masses will further elucidate the relationship between the black hole (BH) and host galaxy properties and constrain the coevolutionary growth of galaxies and BHs.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

WOBBLING AND PRECESSING JETS FROM WARPED DISKS IN BINARY SYSTEMS

We present results of the first ever three-dimensional (3D) magnetohydrodynamic (MHD) simulations of the accretion–ejection structure. We investigate the 3D evolution of jets launched symmetrically from single stars but also jets from warped disks in binary systems. We have applied various model setups and tested them by simulating a stable and bipolar symmetric 3D structure from a single star–disk–jet system. Our reference simulation maintains a good axial symmetry and also a bipolar symmetry for more than 500 rotations of the inner disk, confirming the quality of our model setup. We have then implemented a 3D gravitational potential (Roche potential) due by a companion star and run a variety of simulations with different binary separations and mass ratios. These simulations show typical 3D deviations from axial symmetry, such as jet bending outside the Roche lobe or spiral arms forming in the accretion disk. In order to find indications of precession effects, we have also run an exemplary parameter setup, essentially governed by a small binary separation of only ≃200 inner disk radii. This simulation shows a strong indication that we observe the onset of a jet precession caused by the wobbling of the jet-launching disk. We estimate the opening angle of the precession cone defined by the lateral motion of the jet axis to be about 4° after about 5000 dynamical time steps.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

$μ$ $\mathrm{SR}$ study of the dipole-octupole quantum spin ice candidate $\mathrm{Ce_2Zr_2O_7}$

The Ce 3+ pseudospin-1/2 degrees of freedom in Ce 2 Zr 2 O 7 possess both dipolar and octupolar character which enables the possibility of novel quantum spin liquid ground states in this material. In this study, we report muon spin relaxation and rotation (μSR) measurements on single-crystal samples of Ce 2 Zr 2 O 7 in zero magnetic field and in magnetic fields directed along the [1, $\overline{1}$, 0] and [1, 1, 1] crystallographic directions, and for magnetic fields directed both longitudinal and transverse to the direction of muon polarization. Our zero-field results show no signs of magnetic ordering or spin freezing, consistent with earlier zero-field μSR measurements on a powder sample of Ce 2 Zr 2 O 7 , and also with the expectations for a quantum spin ice. However, we measure a more gentle relaxation rate for Ce 2 Zr 2 O 7 in zero field at low temperatures than was previously reported. This difference in relaxation rate is likely due to the low oxidation and, correspondingly, the high stoichiometry of our singlecrystal samples. Longitudinal field measurements confirm that the magnetic dipole moments in Ce 2 Zr 2 O 7 remain dynamic at T = 0.1 K on the microsecond timescale. For both [1, $\overline{1}$, 0] and [1, 1, 1] magnetic fields, our μSR Knight shift measurements show a field-induced leveling off of the magnetic susceptibility at low temperature which is qualitatively consistent with corresponding calculations using the numerical-linked-cluster method in combination with recent estimates for the nearest-neighbor exchange parameters of Ce 2 Zr 2 O 7 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Preliminary Design Study for an Eddy Current Flow Meter for Versatile Test Reactor

The eddy current flow meter (ECFM) serves the purpose of monitoring velocities and temperatures of conductive liquid coolant surrounding nuclear reactor cells. The ECFM can also detect voids in two-phase liquid metal flows. Measurement of this flow in reactor cells can greatly improve the accuracy of the empirical formulas used for fluid dynamics near the reactor core, as well as, aid in mapping any non-uniformities in fluid flow, its temperature estimation and phase. With modeling and experimental verification, an extensible ECFM for multiple facilities and environments can lead to an understanding of the liquid coolant flow; while saving cost of calibration and development. This can be done by characterizing the ECFM performance based on its parameters and then optimizing a sensor for a given use case. Simulation results using an ECFM and an aluminum rod medium are presented and discussed herein. Additionally, liquid metal simulations for Mercury and Galinstan will compare the ECFM behavior for different liquid velocities and excitation frequencies. After sensor calibration curves are generated and experimentally verified, ECFMs can be developed and deployed using the model introduced.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2016

Mechanism of conductivity relaxation in liquid and polymeric electrolytes: Direct link between conductivity and diffusivity

Combining broadband impedance spectroscopy, differential scanning calorimetry, and nuclear magnetic resonance we analyzed charge and mass transport in two polymerized ionic liquids and one of their monomeric precursors. In order to establish a general procedure for extracting single-particle diffusivity from their conductivity spectra, we critically assessed several approaches previously employed to describe the onset of diffusive charge dynamics and of the electrode polarization in ion conducting materials. Based on the analysis of the permittivity spectra, we demonstrate that the conductivity relaxation process provides information on ion diffusion and the magnitude of cross-correlation effects between ionic motions. A new approach is introduced which is able to estimate ionic diffusivities from the characteristic times of conductivity relaxation and ion concentration without any adjustable parameters. Furthermore, this opens the venue for a deeper understanding of charge transport in concentrated and diluted electrolyte solutions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Static and dynamic magnetic properties of cubic Mn-Co-Ga Heusler films

We investigated the static and dynamic magnetic properties of thin films of Mn-Co-Ga Heusler compound. Gilbert damping and exchange stiffness constants of the films were evaluated by using the ferromagnetic resonance technique in the X-band regime (f = 9.4 GHz). By analyzing the experimental spectra, magnetic parameters of the films such as the line width and the Gilbert damping were deduced, and the exchange stiffness constant was estimated from the perpendicular standing spin-wave resonance. The Gilbert damping constant was estimated to be 0.017 in a specific film composition. The exchange stiffness constant showed a linear dependence on the film composition.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Diluted axion star collisions with neutron stars

Diluted axion star, a self-gravitating object with the quantum pressure balancing gravity, has been predicted in many models with a QCD axion or axion-like particle. It can be formed in the early universe and composes a sizable fraction of dark matter. One could detect the transient radio signals when it passes by a magnetar with the axion particle converted into photon in the magnetic field. Using both numerical and semi-analytic approaches, we simulate the axion star's dynamic evolution and estimate the fraction of axion particles that can have a resonance conversion during such a collision event. We have found that both self-gravity and quantum pressure are not important after the diluted axion star enters the Roche radius. A free-fall approximate can capture individual particle trajectories very well. Finally, with some optimistic cosmological and astrophysical assumptions, the QCD axion parameter space can be probed from detecting such a collision event by radio telescopes.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

HIPED: Machine learning framework for spherical tokamak pedestal prediction and optimization

We introduce a Machine Learning framework, HIPED (HeIght and width Predictor for Edge Dynamics), for predicting and optimizing pedestal and core performance in spherical tokamak plasmas. Trained on pedestal and core datasets from the third MAST-U campaign, HIPED provides accurate estimates of pedestal height and width. The results reveal notable differences compared with conventional aspect-ratio studies; for instance, a simple power-law relation between pedestal width and height has very low accuracy. Instead, additional parameters such as normalized plasma pressure, elongation, and Greenwald fraction significantly improve accuracy. HIPED can also be trained only on `control room parameters' to inform experimentalists of which controllable parameters to adjust for improving core-integrated performance. The framework further includes a multi-objective optimization scheme that helps guide experimental planning and optimization. We find Pareto-optimal discharges with respect to various features, including distance from edge-localized modes and normalized plasma pressure, track their parameter trajectories over time, and identify the control room parameters required for these Pareto-optimal discharges. This provides a framework for systematically optimizing core and edge performance according to different experimental priorities.

Parisi, Jason F. [Princeton Plasma Physics Laborat↗
DOE OSTI2021

A Deep Study of an Intermediate-age Open Cluster SAI 35 (Juchert 20) Using Ground-based Imaging and Gaia EDR3 Astrometry

We present a CCD UBVI photometric study of poorly studied intermediate-age open cluster SAI 35 (Juchert 20) for the first time. To accomplish this study, we also used LAMOST DR5, Two Micron All Sky Survey, and Gaia EDR3 databases. We identified 214 most probable cluster members with membership probability higher than 50%. The mean proper motion of the cluster is found as μ{sub α}cos δ=1.10±0.01 and μ {sub δ} = −1.66 ± 0.01 mas yr{sup −1}. We find the normal interstellar extinction law using the various two-color diagrams. The age, distance, reddening, and radial velocity of the cluster are estimated to be 360 ± 40 Myr, 2.9 ± 0.15 kpc, 0.72 ± 0.05 mag, and −91.62 ± 6.39 km s{sup −1}, respectively. The overall mass function slope for main-sequence stars is found to be 1.49 ± 0.16 within the mass range 1.1–3.1 M {sub ⊙}, which is in agreement with Salpeter’s value within uncertainty. The present study demonstrates that SAI 35 is dynamically relaxed. Galactic orbital parameters are determined using Galactic potential models. We found that this object follows a circular path around the Galactic center.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Agent-based Large-Scale Emergency Evacuation Using Real-Time Open Government Data

The open government initiatives have provided tremendous data resources for the transportation system and emergency services in urban areas. This paper proposes a traffic simulation framework using high temporal resolution demographic data and real time open government data for evacuation planning and operation. A comparison study using real-world data in Seattle, Washington is conducted to evaluate the framework accuracy and evacuation efficiency. The successful simulations of selected area prove the concept to take advantage open government data, open source data, and high resolution demographic data in emergency management domain. There are two aspects of parameters considered in this study: user equilibrium (UE) conditions of traffic assignment model (simple Non-UE vs. iterative UE) and data temporal resolution (Daytime vs. Nighttime). Evacuation arrival rate, average travel time, and computation time are adopted as Measure of Effectiveness (MOE) for evacuation performance analysis. The temporal resolution of demographic data has significant impacts on urban transportation dynamics during evacuation scenarios. Better evacuation performance estimation can be approached by integrating both Non-UE and UE scenarios. The new framework shows flexibility in implementing different evacuation strategies and accuracy in evacuation performance. The use of this framework can be explored to day-to-day traffic assignment to support daily traffic operations.

big data↗
DOE OSTI2022

Bayesian Estimation of Oscillator Parameters: Toward Anomaly Detection and Cyber-Physical System Security

Cyber-physical system security presents unique challenges to conventional measurement science and technology. Anomaly detection in software-assisted physical systems, such as those employed in additive manufacturing or in DNA synthesis, is often hampered by the limited available parameter space of the underlying mechanism that is transducing the anomaly. As a result, the formulation of anomaly detection for such systems often leads to inverse or ill-posed problems, requiring statistical treatments. Here, we present Bayesian inference of unknown parameters associated with a generic actuator considered as a representative vital element of a cyber-physical system. Via a series of experimental input-output measurements, a transfer function for the actuator is obtained numerically, which serves as our model for the proposed method. Linear, nonlinear, and delayed dynamics may be assumed for the actuator response. By devising a code-based malicious signal, we study the efficacy of Bayesian inference for its potential to produce a detection, including uncertainty quantification, with a remarkably small number of input data points. Our approach should be adaptable to a variety of real-time cyber-physical anomaly detection scenarios.

47 OTHER INSTRUMENTATION↗
DOE OSTI2015

Modeling the high-energy electronic state manifold of adenine: Calibration for nonlinear electronic spectroscopy

Pump-probe electronic spectroscopy using femtosecond laser pulses has evolved into a standard tool for tracking ultrafast excited state dynamics. Its two-dimensional (2D) counterpart is becoming an increasingly available and promising technique for resolving many of the limitations of pump-probe caused by spectral congestion. The ability to simulate pump-probe and 2D spectra from ab initio computations would allow one to link mechanistic observables like molecular motions and the making/breaking of chemical bonds to experimental observables like excited state lifetimes and quantum yields. From a theoretical standpoint, the characterization of the electronic transitions in the visible (Vis)/ultraviolet (UV), which are excited via the interaction of a molecular system with the incoming pump/probe pulses, translates into the determination of a computationally challenging number of excited states (going over 100) even for small/medium sized systems. A protocol is therefore required to evaluate the fluctuations of spectral properties like transition energies and dipole moments as a function of the computational parameters and to estimate the effect of these fluctuations on the transient spectral appearance. In the present contribution such a protocol is presented within the framework of complete and restricted active space self-consistent field theory and its second-order perturbation theory extensions. The electronic excited states of adenine have been carefully characterized through a previously presented computational recipe [Nenov et al., Comput. Theor. Chem. 1040–1041, 295-303 (2014)]. A wise reduction of the level of theory has then been performed in order to obtain a computationally less demanding approach that is still able to reproduce the characteristic features of the reference data. Foreseeing the potentiality of 2D electronic spectroscopy to track polynucleotide ground and excited state dynamics, and in particular its expected ability to provide conformational dependent fingerprints in dimeric systems, the performances of the selected reduced level of calculations have been tested in the construction of 2D electronic spectra for the in vacuo adenine monomer and the unstacked adenine homodimer, thereby exciting the L{sub b}/L{sub a} transitions with the pump pulse pair and probing in the Vis to near ultraviolet spectral window.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Continuous and discrete modeling of HIV-1 decline on therapy

Mathematical models have shed light on the dynamics of HIV- 1 infection in vivo. In this paper, we generalize continuous mathematical models of drug therapy for HIV-1 by Perelson et al. (Science 271:1582–1586, 1996) and Perelson and Nelson (SIAM Rev 41:3–44, 1999) on time scales, i.e., a nonempty closed subset of real numbers in order to derive new discrete models that predict the total concentration of plasma virus as a function of time. Here, one of our main goals is to compare discrete mathematical models with the continuous model in Perelson et al. (1996) where HIV infected patients were given protease inhibitors and sampled frequently thereafter. For the comparison, we use experimental data collected in Perelson et al. (1996) and estimate the parameters such as the virion clearance rate and the rate of loss of infected cells by fitting the total concentration of plasma virus to this data set. Our results show that discrete systems describe the best fit. In the previous models of this study, the efficacy of protease inhibitor is assumed to be perfect. Motivated by Perelson and Nelson (1999), we end the paper with a mathematical model of imperfect protease inhibitor and reverse transcriptase (RT) inhibitor combination therapy of HIV-1 infection on time scales with its stability analysis.

60 APPLIED LIFE SCIENCES↗