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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 973 records · Page 54

DOE Earlier Career Award: Modeling of Photoexcited Process at Interfaces of Functionalized Quantum Dots

We combined the time-domain density functional theory (TD-DFT) with the timedependent density matrix technique (TD-DMT) and developed a new approach to nonadiabatic dynamics (NAMD) allowing us to get insights into various non-radiative relaxation pathways and simulate the time-resolved emission spectra of quantum dots (QDs) with complicated surface chemistry and interfaces.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

The Role of Electronic and Phononic Excitation in the Optical Response of Monolayer WS 2 after Ultrafast Excitation

We study transient changes of the optical response of WS 2 monolayers by femtosecond broadband pump–probe spectroscopy. Time-dependent absorption spectra are analyzed by tracking the line width broadening, bleaching, and energy shift of the main exciton resonance as a function of time delay after the excitation. Two main sources for the pump-induced changes of the optical response are identified. Specifically, we find an interplay between modifications induced by many-body interactions from photoexcited carriers and by the subsequent transfer of the excitation to the phonon system followed by cooling of the material through the heat transfer to the substrate.

36 MATERIALS SCIENCE↗

Quantum real-time evolution of entanglement and hadronization in jet production: Lessons from the massive Schwinger model

The possible link between entanglement and thermalization, and the dynamics of hadronization are addressed by studying the real-time response of the massive Schwinger model coupled to external sources. This setup mimics the production and fragmentation of quark jets, as the Schwinger model and quantum chromodynamics (QCD) share the properties of confinement and chiral symmetry breaking. By using simulations of quantum dynamics on classical hardware, we study the entanglement between the produced jets, and observe the growth of the corresponding entanglement entropy in time. This growth arises from the increased number of contributing eigenstates of the reduced density matrix with sufficiently large and close eigenvalues. We also investigate the physical nature of these eigenstates, and find that at early times they correspond to fermionic Fock states. We then observe the transition from these fermionic Fock states to mesonlike bound states as a function of time. In other words, we observe how hadronization develops in real time. At late times, the local observables at midrapidity (such as the fermion density and the electric field) approach approximately constant values, suggesting the onset of equilibrium and approach to thermalization. Published by the American Physical Society 2024

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Cylinder Test

In 1941 G.I. Taylor proposed the cylinder test as an experiment to determine the properties of explosive products. The test consists of a hollow metal cylinder containing an unreacted cylindrical charge of explosives. The charge is detonated at one end of the cylinder and, as the detonation wave propagates, the product gas expands behind it. As the product gas is produced, the pressure acting on the metal increases and begins to push the walls outward. Consider the time at which the detonation wave has reached the halfway point between the two ends of the cylinder. In front of the wave nothing has changed and the metal tube has the same initial radius. Behind the wave, the radius of the tube has expanded. The farther behind the wave a section of tube is, the larger its radius has become. The longer the wall is exposed to the pressurized gas, the more it expands, so that the radius is largest where the detonation was initiated. The metal most commonly used for this experiment is soft copper. Its material properties are well known and soft copper is also easy to shape with precision machining. During the cylinder test the radial expansion of the cylinder is measured over time and this data is used to determine the amount of work applied to the cylinder wall by the product gas as a function of time. Since volume increases in this problem, the time dependence can be seen as a volume dependence. The volume dependent work yields a path in thermodynamic space. The cylinder test experiment can be modeled using simulation. The simulation gives you the answer, but it cannot tell you why. The goal of the proposed work is to use analytic analysis methods to give insight into the simulation solution.

36 MATERIALS SCIENCE↗

Turbulent transport measurements with a laser Doppler velocimeter

The power spectrum of phototube current from a laser Doppler velocimeter operating in the heterodyne mode has been computed. The spectrum is obtained in terms of the space time correlation function of the fluid. The spectral width and shape predicted by the theory are in agreement with experiment. For normal operating parameters the time average spectrum contains information only for times shorter than the Lagrangian integral time scale of the turbulence. To examine the long time behavior, one must use either extremely small scattering angles, much longer wavelength radiation or a different mode of signal analysis, e.g., FM detection.

Edwards, R. V.↗

Gas chromatographic column for the storage of sample profiles

The concept of a sample retention column that preserves the true time profile of an analyte of interest is studied. This storage system allows for the detection to be done at convenient times, as opposed to the nearly continuous monitoring that is required by other systems to preserve a sample time profile. The sample storage column is essentially a gas chromatography column, although its use is not the separation of sample components. The functions of the storage column are the selective isolation of the component of interest from the rest of the components present in the sample and the storage of this component as a function of time. Using octane as a test substance, the sample storage system was optimized with respect to such parameters as storage and readout temperature, flow rate through the storage column, column efficiency and storage time. A 3-h sample profile was collected and stored at 30 degrees C for 20 h. The profile was then retrieved, essentially intact, in 5 min at 130 degrees C.

NASA Program Exobiology↗

An integrated approach for the in vitro dosimetry of engineered nanomaterials

Background: There is a great need for screening tools capable of rapidly assessing nanomaterial toxicity. One impediment to the development of reliable in vitro screening methods is the need for accurate measures of cellular dose. We present here a methodology that enables accurate determination of delivered to cell dose metrics. This methodology includes (1) standardization of engineered nanomaterial (ENM) suspension reparation; (2) measurement of ENM characteristics controlling delivery to cells in culture; and (3) calculation of delivered dose as a function of exposure time using the ISDD model. The approach is validated against experimentally measured doses, and simplified analytical expressions for the delivered dose (Relevant In Vitro Dose (RID)f function) are derived for 20 ENMs. These functions can be used by nanotoxicologists to accurately calculate the total mass (RIDM), surface area (RIDSA), or particle number (RIDN) delivered to cells as a function of exposure time. Results: The proposed methodology was used to derive the effective density, agglomerate diameter and RID functions for 17 industrially-relevant metal and metal oxide ENMs, two carbonaceous nanoparticles, and non-agglomerating gold nanospheres, for two well plate configurations (96 and 384 well plates). For agglomerating ENMs, the measured effective density was on average 60% below the material density. We report great variability in delivered dose metrics, with some materials depositing within 24 hours while others require over 100 hours for delivery to cells. A neutron-activated tracer particle system was employed to validate the proposed in vitro dosimetry methodology for a number of ENMs (measured delivered to cell dose within 9% of estimated). Conclusions: Our findings confirm and extend experimental and computational evidence that agglomerate characteristics affect the dose delivered to cells. Therefore measurement of these characteristics is critical for effective use of in vitro systems for nanotoxicology. The mixed experimental/computational approach to cellular dosimetry proposed and validated here can be used by nanotoxicologists to accurately calculate the delivered to cell dose metrics for various ENMs and in vitro conditions as a function of exposure time. The RID functions and characterization data for widely used ENMs presented here can together be used by experimentalists to design and interpret toxicity studies.

Cohen, J.↗

Sample-minimizing co-flow cell for time-resolved pump–probe X-ray solution scattering

A fundamental problem in biological sciences is understanding how macromolecular machines work and how the structural changes of a molecule are connected to its function. Time-resolved techniques are vital in this regard and essential for understanding the structural dynamics of biomolecules. Time-resolved small- and wide-angle X-ray solution scattering has the capability to provide a multitude of information about the kinetics and global structural changes of molecules under their physiological conditions. However, standard protocols for such time-resolved measurements often require significant amounts of sample, which frequently render time-resolved measurements impossible. A cytometry-type sheath co-flow cell, developed at the BioCARS 14-ID beamline at the Advanced Photon Source, USA, allows time-resolved pump–probe X-ray solution scattering measurements to be conducted with sample consumption reduced by more than ten times compared with standard sample cells and protocols. The comparative capabilities of the standard and co-flow experimental setups were demonstrated by studying time-resolved signals in photoactive yellow protein.

36 MATERIALS SCIENCE↗

Time-resolved double-probe study in a He-Hg afterglow plasma

An experimental double-probe technique is described which allows the He(+) ion density to be measured directly as a function of time in the afterglow of a helium-metal-vapor discharge. As an application example, two CW laser transitions of the He-Hg(+) laser at 6150 and 7944 A are considered which both arise from excited 7p (2) P terms of Hg II. The time-resolved double-probe technique is used to measure the destruction rate of the He(+) ion density, which is then compared with the spontaneous-emission decay rate for 7p (2) P terms of Hg II. The results obtained show unambiguously and directly that the dominant excitation process for the two transitions considered is a charge-transfer collisional reaction of the form He(+) plus Hg yields He plus metastable Hg(+) plus the energy defect for this reaction. It is noted that the time-resolved double-probe technique may provide a simple method for measuring ion mobilities in a multi-ion plasma.

Shay, T.↗

Time-dependent lunar density models

Simple models of the geochemical and geophysical evolution of the moon were constructed with the particular aim of investigating the mass density distribution within the moon as a function of time. The strongly inverted (densest material on top) density distribution resulting from fractional crystallization of the lunar magma ocean was found to rearrange itself into a highly stable stratification. Density stratification due to compositional variation dominated gravitational stability; thus, thermally driven convection was found to be suppressed in regions with relaxed (rearranged so as to minimize the gravitational potential energy) compositional density variation. The suppression of convection as a heat transfer process results in considerable modification of thermal evolution. The models produced sufficient density segregation from magma oceans of a few hundred km thickness, such that relaxation to the most stable rearrangement yielded a polar moment of inertia approximating that measured for the present-day moon. Thus, lunar models matching moment-of-inertia constraints but lacking a metallic core are motivated.

Herbert, F.↗

Manned Mars mission transfer from Mars parking orbit to Phobos or Deimos

This paper addresses the problem of orbit transfers from a Mars parking orbit with an inclination of 165 degrees to the Mars moons. The transfer can be accomplished using a three impulse transfer. The current 1999 baseline manned Mars mission requires a Mars parking orbit with an inclination of 165 degrees. This orbit inclination is necessary due to the direction of the Mars arrival and departure asymptotes of the interplanetary trajectory. The selection of this inclination for the parking orbit minimized the delta velocity requirements at Mars arrival and departure. This presents a problem In making transfers from this orbit to either Phobos or Deimos since it is a retrograde orbit. It is possible to make this transfer efficiently using a three impulse transfer and an intermediate transfer orbit with a very large apogee altitude. This paper will show how the intermediate transfer orbit apogee can be determined based on a preselected transfer time, the delta velocities required as a function of transfer time, and the propellant required as a function of mission module weight for a transfer time of 5 days. The data presented in this paper Is specifically for the 1999 opposition class mission but the methods outlined are applicable to any other mission which requires a high inclination parking orbit.

Jack Mulqueen↗

Estimating Attitude, Trajectory, and Gyro Biases in an Extended Kalman Filter using Earth Magnetic Field Data from the Rossi X-Ray Timing Explorer

Traditionally satellite attitude and trajectory have been estimated with completely separate systems, using different measurement data. The estimation of both trajectory and attitude for low earth orbit satellites has been successfully demonstrated in ground software using magnetometer and gyroscope data. Since the earth's magnetic field is a function of time and position, and since time is known quite precisely, the differences between the computed and measured magnetic field components, as measured by the magnetometers throughout the entire spacecraft orbit, are a function of both the spacecraft trajectory and attitude errors. Therefore, these errors can be used to estimate both trajectory and attitude. This work further tests the single augmented Extended Kalman Filter (EKF) which simultaneously and autonomously estimates spacecraft trajectory and attitude with data from the Rossi X-Ray Timing Explorer (RXTE) magnetometer and gyro-measured body rates. In addition, gyro biases are added to the state and the filter's ability to estimate them is presented.

Deutschmann, Julie↗

An estimate of the outgassing of space payloads, their internal pressures, contaminations and gaseous influences on the environment

Experimentally measured outgassing as a function of time is presented for 14 space systems including several spacecraft instruments, spacecraft, the shuttle bay, and a spent solid fuel motor. The weights, volumes, and some of the scientific functions of the instruments involved are indicated. The methods used to obtain the data are briefly described. General indications on how to use the data to obtain the internal pressure versus time for a payload, its self-contamination, the gaseous flow in its vicinity, the column densities in its field of view, and other environmental parameters which are dependent on the outgassing of a payload are provided.

Scialdone, J. J.↗

Time-Encoded Gamma-Ray Imaging Using a 3-D Position-Sensitive CdZnTe Detector Array

The gamma-ray response of thick pixelated CdZnTe detectors varies spatially but is relatively constant as a function of time. Detector irregularities arise from flaws in the material, electrode fabrication, and gaps between the detectors in an array. These nonuniformities generate artifacts in coded aperture images that can obscure a source of interest. This article presents the theory, design, and demonstration of a 3-D CdZnTe-based time-encoded imager. Experimental results show the gamma-ray images of point-like and extended 57 Co and HEU-metal sources formed using a spatially nonuniform 3-D CdZnTe detector array and moving coded aperture mask. Image signal-to-noise ratio (SNR) for a point source was within 10% of its statistical limit at 250k counts.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Numerical inverse Laplace transformation for determining the system response of linear systems in the time domain

An algorithm is described that is based on the method of breaking the Laplace transform down into partial fractions which are then inverse-transformed separately. The sum of the resulting partial functions is the wanted time function. Any problems caused by equation system forms are largely limited by appropriate normalization using an auxiliary parameter. The practical limits of program application are reached when the degree of the denominator of the Laplace transform is seven to eight.

Friedrich, R.↗

Electromagnetic Basis of Metabolism and Heredity

Living organisms control their cellular biological clocks to maintain functional oscillation of the redox cycle, also called the "metabolic cycle" or "respiratory cycle". Organization of cellular processes requires parallel processing on a synchronized time-base. These clocks coordinate the timing of all biochemical processes in the cell, including energy production, DNA replication, and RNA transcription. When this universal time keeping function is perturbed by exogenous induction of reactive oxygen species (ROS), the rate of metabolism changes. This causes oxidative stress, aging and mutations. Therefore, good temporal coordination of the redox cycle not only actively prevents chemical conflict between the reductive and oxidative partial reactions; it also maintains genome integrity and lifespan. Moreover, this universal biochemical rhythm can be disrupted by ROS induction in vivo. This in turn can be achieved by blocking the electron transport chain either endogenously or exogenously by various metabolites, e.g. hydrogen sulfide (H2S), highly diffusible drugs, and carbon monoxide (CO). Alternatively, the electron transport in vivo can be attenuated via a coherent or interfering transfer of energy from exogenous ultralow frequency (ULF) and extremely low frequency (ELF) electromagnetic (EM) fields, suggesting that-on Earth-such ambient fields are an omnipresent (and probably crucially important) factor for the time-setting basis of universal biochemical reactions in living cells. Our work demonstrated previously un-described evidence for quantum effects in biology by electromagnetic coupling below thermal noise at the universal electron transport chain (ETC) in vivo.

Electromagnetic↗

Designing Stress-Adaptive Dense Suspensions Using Dynamic Covalent Chemistry

The non-Newtonian behaviors of dense suspensions are central to their use in technological and industrial applications and arise from a network of particle–particle contacts that dynamically adapt to imposed shear. Reported herein are studies aimed at exploring how dynamic covalent chemistry between particles and the polymeric solvent can be used to tailor such stress-adaptive contact networks, leading to their unusual rheological behaviors. Specifically, a room temperature dynamic thia-Michael bond is employed to rationally tune the equilibrium constant (K eq ) of the polymeric solvent to the particle interface. It is demonstrated that low Keq leads to shear thinning, while high K eq produces antithixotropy, a rare phenomenon where the viscosity increases with shearing time. It is proposed that an increase in K eq increases the polymer graft density at the particle surface and that antithixotropy primarily arises from partial debonding of the polymeric graft/solvent from the particle surface and the formation of polymer bridges between particles. Thus, the implementation of dynamic covalent chemistry provides a new molecular handle with which to tailor the macroscopic rheology of suspensions by introducing programmable time dependence. These studies open the door to energy-absorbing materials that not only sense mechanical inputs and adjust their dissipation as a function of time or shear rate but also can switch between these two modalities on demand.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Electronic structure calculations of PbS quantum rods and tubes

We study absorption spectra, optical and HOMO-LUMO gaps, and the density of states for PbS quantum rods (QRs) and tubes (QTs). We find some similarities and also differences in QR and QT properties. For both QRs and QTs, the optical and HOMO-LUMO gaps reach the plateaus for small lengths. We find that tubes are as stable as rods. The optical spectra exhibit a peak that can be due to the electron-hole interaction or be a prototype of an S{sub e}–S{sub h} transition in the effective mass approximation. We also calculate the density of states by the density functional theory (DFT) and time-dependent density functional theory (TDDFT) methods. The TDDFT density of states function is shifted towards the red side by 0.5 eV indicating the strong e-h interaction.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗