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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 991 records · Page 55
All sourcesNASA NTRSDOE OSTI
NASA NTRS1985

Ultrasensitive Human Radiation Dosimetry

The problem we are addressing concerns the astronauts, and their exposure to radiation during spaceflight. The amount of this radiation is a variable depending on solar events and orbital characteristics. Our goal is to measure the total integrated quantity of radiation damage to the cell nucleus in astronauts or other people exposed to radiation. In my lab, we are turning up the microscope from the level of the chromosome, about eight orders of magnitude, to the molecular level. It is well known that radiation causes DNA and chromosome damage. We are developing methods to measure a specific molecular lesion. The lesion that we have selected to measure is thymidine diol, which is created by hydroxyl radicals adding across the 5.6 double bond of thymidine in DNA.

Hammen, Richard↗
NASA NTRS1997

Positive Anharmonicities: The Oxonide Anion as an Example

An accurate ab initio quartic force field for the ozonide anion has been determined at the singles and doubles coupled-cluster level of theory that includes a perturbational estimate of the effects of connected triple excitations, denoted CCSD(T), using the augmented valence triple-zeta correlation consistent one-particle basis set. Convergence of the harmonic frequencies with respect to the one-particle basis set has been demonstrated by computing quadratic force fields at the CCSD(T) level using augmented valence double-zeta and quadruple-zeta basis sets. Fundamental vibrational frequencies have been determined via second-order ro-vibrational perturbation theory and also using exact variational methods. Agreement is very good, and they both show that the antisymmetric O-O stretch, v 3, possesses a positive anharmonic correction (that is, the fundamental frequency is predicted to be higher in energy than the harmonic frequency). Comparison of the O_3 and O3 quartic force fields shows that the positive anharmonic correction is the result of a particularly large F3333 symmetry internal coordinate force constant. The reasonableness of this force constant has been tested by computing both F33 and F3333 at the CCSD, CCSD(T), and CASPT2 levels of theory. A discussion of known positive anharmonicities for stretching modes is presented.

Lee, Timothy J.↗
DOE OSTI2020

Study of self-interaction errors in density functional predictions of dipole polarizabilities and ionization energies of water clusters using Perdew-Zunger and locally scaled self-interaction corrected methods

Here, we studied the effects of self-interaction error (SIE) on the static dipole polarizabilities of water clusters modelled with three increasingly sophisticated, non-empirical density functional approximations (DFAs), viz. the local spin density approximation (LDA), the Perdew-Burke-Ernzherof (PBE) generalized-gradient approximation (GGA), and the strongly constrained and appropriately normed (SCAN) meta-GGA, using the Perdew-Zunger self-interaction-correction (PZ-SIC) energy functional in the Fermi-Lowdin orbital SIC (FLO-SIC) framework. Our results show that while all three DFAs overestimate the cluster polarizabilities, the description systematically improves from LDA to PBE to SCAN. The self-correlation free SCAN predicts polarizabilities quite accurately with a mean absolute error (MAE) of 0.58 Bohr 3 with respect to coupled cluster singles and doubles (CCSD) values. Removing SIE using PZ-SIC correctly reduces the DFA polarizabilities, but over-corrects, resulting in underestimated polarizabilities in SIC-LDA, -PBE, and -SCAN. Finally, we applied a recently proposed local-scaling SIC (LSIC) method using a quasi self-consistent scheme and using the kinetic energy density ratio as an iso-orbital indicator. The results show that the LSIC polarizabilities are in excellent agreement with mean absolute error of 0.08 Bohr 3 for LSIC-LDA and 0.06 Bohr 3 for LSIC-PBE with most recent CCSD polarizabilities. Likewise, the ionization energy estimates as an absolute of highest occupied energy eigenvalue predicted by LSIC are also in excellent agreement with CCSD(T) ionization energies with MAE of 0.4 eV for LSIC-LDA and 0.04 eV for LSIC-PBE. The LSIC-LDA predictions of ionization energies are comparable to the reported GW ionization energies while the LSIC-PBE ionization energies are more accurate than reported GW results.

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

Wormholes and black hole microstates in AdS/CFT

It has long been known that the coarse-grained approximation to the black hole density of states can be computed using classical Euclidean gravity. In this work we argue for another entry in the dictionary between Euclidean gravity and black hole physics, namely that Euclidean wormholes describe a coarse-grained approximation to the energy level statistics of black hole microstates. To do so we use the method of constrained instantons to obtain an integral representation of wormhole amplitudes in Einstein gravity and in full-fledged AdS/CFT. These amplitudes are non-perturbative corrections to the two-boundary problem in AdS quantum gravity. The full amplitude is likely UV sensitive, dominated by small wormholes, but we show it admits an integral transformation with a macroscopic, weakly curved saddle-point approximation. The saddle is the “double cone” geometry of Saad, Shenker, and Stanford, with fixed moduli. In the boundary description this saddle appears to dominate a smeared version of the connected two-point function of the black hole density of states, and suggests level repulsion in the microstate spectrum. Using these methods we further study Euclidean wormholes in pure Einstein gravity and in IIB supergravity on Euclidean AdS 5 × S 5 . We address the perturbative stability of these backgrounds and study brane nucleation instabilities in 10d supergravity. In particular, brane nucleation instabilities of the Euclidean wormholes are lifted by the analytic continuation required to obtain the Lorentzian spectral form factor from gravity. Our results indicate a factorization paradox in AdS/CFT.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2000

Robust Inversion and Data Compression in Control Allocation

We present an off-line computational method for control allocation design. The control allocation function delta = F(z)tau = delta (sub 0) (z) mapping commanded body-frame torques to actuator commands is implicitly specified by trim condition delta (sub 0) (z) and by a robust pseudo-inverse problem double vertical line I - G(z) F(z) double vertical line less than epsilon (z) where G(z) is a system Jacobian evaluated at operating point z, z circumflex is an estimate of z, and epsilon (z) less than 1 is a specified error tolerance. The allocation function F(z) = sigma (sub i) psi (z) F (sub i) is computed using a heuristic technique for selecting wavelet basis functions psi and a constrained least-squares criterion for selecting the allocation matrices F (sub i). The method is applied to entry trajectory control allocation for a reusable launch vehicle (X-33).

Hodel, A. Scottedward↗
NASA NTRS1994

Absolute determination of local tropospheric OH concentrations

Long path absorption (LPA) according to Lambert Beer's law is a method to determine absolute concentrations of trace gases such as tropospheric OH. We have developed a LPA instrument which is based on a rapid tuning of the light source which is a frequency doubled dye laser. The laser is tuned across two or three OH absorption features around 308 nm with a scanning speed of 0.07 cm(exp -1)/microsecond and a repetition rate of 1.3 kHz. This high scanning speed greatly reduces the fluctuation of the light intensity caused by the atmosphere. To obtain the required high sensitivity the laser output power is additionally made constant and stabilized by an electro-optical modulator. The present sensitivity is of the order of a few times 10(exp 5) OH per cm(exp 3) for an acquisition time of a minute and an absorption path length of only 1200 meters so that a folding of the optical path in a multireflection cell was possible leading to a lateral dimension of the cell of a few meters. This allows local measurements to be made. Tropospheric measurements have been carried out in 1991 resulting in the determination of OH diurnal variation at specific days in late summer. Comparison with model calculations have been made. Interferences are mainly due to SO2 absorption. The problem of OH self generation in the multireflection cell is of minor extent. This could be shown by using different experimental methods. The minimum-maximum signal to noise ratio is about 8 x 10(exp -4) for a single scan. Due to the small size of the absorption cell the realization of an open air laboratory is possible in which by use of an additional UV light source or by additional fluxes of trace gases the chemistry can be changed under controlled conditions allowing kinetic studies of tropospheric photochemistry to be made in open air.

Armerding, Wolfgang↗
DOE OSTI2024

Scalable bottom-up synthesis of Co-Ni–doped graphene

Introducing heteroatoms into graphene is a powerful strategy to modulate its catalytic, electronic, and magnetic properties. At variance with the cases of nitrogen (N)– and boron (B)–doped graphene, a scalable method for incorporating transition metal atoms in the carbon (C) mesh is currently lacking, limiting the applicative interest of model system studies. This work presents a during-growth synthesis enabling the incorporation of cobalt (Co) alongside nickel (Ni) atoms in graphene on a Ni(111) substrate. Single atoms are covalently stabilized within graphene double vacancies, with a Co load ranging from 0.07 to 0.22% relative to C atoms, controllable by synthesis parameters. Structural characterization involves variable-temperature scanning tunneling microscopy and ab initio calculations. The Co- and Ni-codoped layer is transferred onto a transmission electron microscopy grid, confirming stability through scanning transmission electron microscopy and electron energy loss spectroscopy. This method holds promise for applications in spintronics, gas sensing, electrochemistry and catalysis, and potential extension to graphene incorporation of similar metals.

Science & Technology - Other Topics↗
NASA NTRS1983

A quasi-Newton versus a homotopy method for nonlinear structural analysis

The globally convergent quasi-Newton minimization algorithm and the homotopy algorithms are discussed in detail and their effectiveness in solving certain classes of highly nonlinear problems of structural analysis is demonstrated. The application of the double dogleg strategy controls the directions and step-lengths of the quasi-Newtonian algorithm and overcomes the problem of nonpositive definite Hessians being produced during the iteration process. The algorithms are applied to a centrally loaded clamped beam, the snap-through of a shallow arch, and a shallow reticulated dome.

Kamat, M. P.↗
DOE OSTI2023

A fast Monte Carlo cell-by-cell simulation for radiobiological effects in targeted radionuclide therapy using pre-calculated single-particle track standard DNA damage data

Introduction: We developed a new method that drastically speeds up radiobiological Monte Carlo radiation-track-structure (MC-RTS) calculations on a cell-by-cell basis. Methods: The technique is based on random sampling and superposition of single-particle track (SPT) standard DNA damage (SDD) files from a “pre-calculated” data library, constructed using the RTS code TOPAS-nBio, with “time stamps” manually added to incorporate dose-rate effects. This time-stamped SDD file can then be input into MEDRAS, a mechanistic kinetic model that calculates various radiation-induced biological endpoints, such as DNA double-strand breaks (DSBs), misrepairs and chromosomal aberrations, and cell death. As a benchmark validation of the approach, we calculated the predicted energy-dependent DSB yield and the ratio of direct-to-total DNA damage, both of which agreed with published in vitro experimental data. We subsequently applied the method to perform a superfast cell-by-cell simulation of an experimental in vitro system consisting of neuroendocrine tumor cells uniformly incubated with 177 Lu. Results and discussion: The results for residual DSBs, both at 24 and 48 h post-irradiation, are in line with the published literature values. Our work serves as a proof-of-concept demonstration of the feasibility of a cost-effective “in silico clonogenic cell survival assay” for the computational design and development of radiopharmaceuticals and novel radiotherapy treatments more generally.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2023

High Ion Conductive and Selective Membrane Achieved through Dual Ion Conducting Mechanisms

Conventional ion-selective membranes, that is ion-exchange and porous membranes, are unable to perform high conductivity and selectivity simultaneously due to the contradictions between their ion selecting and conducting mechanisms. Here, in this work, a bifunctional ion-selective layer is developed via the combination of nanoporous boron nitride (PBN) and ion exchange groups from Nafion to achieve high ion conductivity through dual ion conducting mechanisms as well as high ion selectivity. A template-free method is adopted to synthesize flake-like PBN, which is further enmeshed with Nafion resin to form the bifunctional layer coated onto a porous polyetherimide membrane. The double-layer membrane exhibits excellent ion selectivity (1.49 × 10 8 mS cm –3 min), which is 22 times greater than that of the pristine porous polyetherimide membrane, with outstanding ion conductivity (64 mS cm –1 ). In a vanadium flow battery, the double-layer membrane achieves a high Coulombic efficiency of 97% and outstanding energy efficiency of 91% at 40 mA cm –2 with a stable cycling performance for over 700 cycles at 100 mA cm –2 . PBN with ion exchange groups may therefore offer a potential solution to the limitation between ion selectivity and conductivity in ion-selective membranes.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Finite-size effects in periodic coupled cluster calculations

Here, we provide the first rigorous study of the finite-size error in the simplest and representative coupled cluster theory, namely the coupled cluster doubles (CCD) theory, for gapped periodic systems. Given exact Hartree-Fock orbitals and their corresponding orbital energies, we demonstrate that the correlation energy obtained from the approximate CCD method, after a finite number of fixed-point iterations over the amplitude equation, exhibits a finite-size error scaling as $\mathcal{O}(N^{-\frac{1}{3}}_k)$. Here $N_k$ is the number of discretization points in the Brillouin zone and characterizes the system size. Under additional assumptions ensuring the convergence of the fixed-point iterations, we demonstrate that the CCD correlation energy also exhibits a finite-size error scaling as $\mathcal{O}(N^{-\frac{1}{3}}_k)$. Our analysis shows that the dominant error lies in the coupled cluster amplitude calculation, and the convergence of the finite-size error in energy calculation can be boosted to $\mathcal{O}(N^{-1}_k)$ with accurate amplitudes. This also provides the first proof of the scaling of the finite-size error in the third order Møller-Plesset perturbation theory (MP3) for periodic systems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Replication of x-ray blazed gratings by nano-inscribing.

A nano-inscribing technique was tested as a method of cost-effective replication of blazed diffraction gratings for x-rays. A saw-tooth mold for the nano-inscribing was fabricated by a double-replication process from a master blazed grating. The nano-inscribing was performed using a UV-curable resist of low viscosity to provide a small thickness of the resist replicas, required for a following transfer process. The nano-inscribing process was optimized to minimize surface relaxation and preserve the saw-tooth shape of the grooves, required for high diffraction efficiency. The quality of the replica gratings was evaluated via diffraction efficiency simulations. The simulations demonstrated that near theoretical efficiency can be achieved for the x-ray gratings made by the nano-inscribing approach.

blazed grating↗
DOE OSTI2020

Modelling the Milky Way – I. Method and first results fitting the thick disc and halo with DES-Y3 data

ABSTRACT We present a technique to fit the stellar components of the Galaxy by comparing Hess Diagrams (HDs) generated from trilegal models to real data. We apply this technique, which we call mwfitting, to photometric data from the first 3 yr of the Dark Energy Survey (DES). After removing regions containing known resolved stellar systems such as globular clusters, dwarf galaxies, nearby galaxies, the Large Magellanic Cloud, and the Sagittarius Stream, our main sample spans a total area of ∼2300 deg2. We further explore a smaller subset (∼1300 deg2) that excludes all regions with known stellar streams and stellar overdensities. Validation tests on synthetic data possessing similar properties to the DES data show that the method is able to recover input parameters with a precision better than 3 per cent. We fit the DES data with an exponential thick disc model and an oblate double power-law halo model. We find that the best-fitting thick disc model has radial and vertical scale heights of 2.67 ± 0.09 kpc and 925 ± 40 pc, respectively. The stellar halo is fit with a broken power-law density profile with an oblateness of 0.75 ± 0.01, an inner index of 1.82 ± 0.08, an outer index of 4.14 ± 0.05, and a break at 18.52 ± 0.27 kpc from the Galactic centre. Several previously discovered stellar overdensities are recovered in the residual stellar density map, showing the reliability of mwfitting in determining the Galactic components. Simulations made with the best-fitting parameters are a promising way to predict Milky Way star counts for surveys such as the LSST and Euclid.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Using a modified double deep image prior for crosstalk mitigation in multislice ptychography

Multislice ptychography is a high-resolution microscopy technique used to image multiple separate axial planes using a single illumination direction. However, multislice ptychography reconstructions are often degraded by crosstalk, where some features on one plane erroneously contribute to the reconstructed image of another plane. Here, the use of a modified `double deep image prior' (DDIP) architecture is demonstrated in mitigating crosstalk artifacts in multislice ptychography. Utilizing the tendency of generative neural networks to produce natural images, a modified DDIP method yielded good results on experimental data. For one of the datasets, it is shown that using DDIP could remove the need of using additional experimental data, such as from X-ray fluorescence, to suppress the crosstalk. This method may help X-ray multislice ptychography work for more general experimental scenarios.

36 MATERIALS SCIENCE↗
NASA NTRS1984

Distortion measurement of antennas under space simulation conditions with high accuracy and high resolution by means of holography

The use of laser holography for measuring the distortion of antennas under space simulation conditions is described. The subject is the so-called double exposure procedure which allows to measure the distortion in the order of 1 to 30/micrometers + or - 0.5 per hologramme of an area of 4 m diameter max. The method of holography takes into account the constraints of the space simulation facility. The test method, the test set up and the constraints by the space simulation facility are described. The results of the performed tests are presented and compared with the theoretical predictions. The test on the K-Band Antenna e.g., showed a distortion of approximately 140/micrometers + or - 5/micrometers measured during the cool down from -10 C to -120 C.

Frey, H. U.↗
NASA NTRS1988

Experimental and theoretical analysis of the rate of solvent equilibration in the hanging drop method of protein crystal growth

The principles of the hanging-drop method of crystal growth are discussed, and the rate of water evaporation in a water droplet (containing protein, buffer, and a precipitating agent) suspended above a well containing a double concentration of precipitating agent is investigated theoretically. It is shown that, on earth, the rate of evaporation may be determined from diffusion theory and the colligative properties of solutions. The parameters affecting the rate of evaporation include the temperature, the vapor pressure of water, the ionization constant of the salt, the volume of the drop, the contact angle between the droplet and the coverslip, the number of moles of salt in the droplet, the number of moles of water and salt in the well, the molar volumes of water and salt, the distance from the droplet to the well, and the coefficient of diffusion of water vapor through air. To test the theoretical equations, hanging-drop experiments were conducted using various reagent concentrations in 25-microliter droplets and measuring the evaporation times at 4 C and 25 C. The results showed good agreement with the theory.

Fowlis, William W.↗
NASA NTRS1998

Infrastructure Retrofit Design via Composite Mechanics

Select applications are described to illustrate the concept for retrofitting reinforced concrete infrastructure with fiber reinforced plastic laminates. The concept is first illustrated by using an axially loaded reinforced concrete column. A reinforced concrete arch and a dome are then used to illustrate the versatility of the concept. Advanced methods such as finite element structural analysis and progressive structural fracture are then used to evaluate the retrofitting laminate adequacy. Results obtains show that retrofits can be designed to double and even triple the as-designed load of the select reinforced concrete infrastructures.

Chamis, Christos, C.↗