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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
DOE OSTI2017

Second-Order Uncertainty Analysis for Radiation Shielding Problems Using MCNP

Standard uncertainty propagation is based on a first-order Taylor expansion. This approximation is usually justified by assuming that 'uncertainties are very small numbers compared with the values of their corresponding quantities'. Furthermore, the second derivatives needed for a second-order analysis are not usually available, and a second-order analysis requires more knowledge regarding the distribution of the random variables. For radiation shielding problems, the MCNP6 Monte Carlo code computes first and second derivatives of a response with respect to nuclide density or reaction cross section. This paper explores the application of these derivatives to second-order uncertainty analysis.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2011

Schematic microscopic approach to the description of M1 transitions between mixed-symmetry and fully symmetric collective states in {gamma}-soft nuclei based on RPA-IBM boson mapping

A schematic microscopic method is developed to calculate the M1 transition probabilities between the mixed-symmetry and the fully symmetric states in {gamma}-soft nuclei. The method is based on the random-phase approximation-interacting boson model (RPA-IBM) boson mapping of the most collective isoscalar boson. All other boson modes with higher excitation energies, including the mixed-symmetry boson, are described in the framework of RPA. As an example the M1 transition probabilities are calculated for the {sup 124-134}Xe isotopes and compared with the experimental data. The results agree well with the data for the ratio B(M1;1{sub ms}{sup +}{yields}2{sub 2}{sup +})/B(M1;1{sub ms}{sup +}{yields}0{sub 1}{sup +}). However, the calculated ratio B(M1;2{sub ms}{sup +}{yields}2{sub 1}{sup +})/B(M1;1{sub ms}{sup +}{yields}0{sub 1}{sup +}) shows a significantly weaker dependence on the mass number than the experimental data.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2010

Posterior predictive modeling using multi-scale stochastic inverse parameter estimates.

Multi-scale binary permeability field estimation from static and dynamic data is completed using Markov Chain Monte Carlo (MCMC) sampling. The binary permeability field is defined as high permeability inclusions within a lower permeability matrix. Static data are obtained as measurements of permeability with support consistent to the coarse scale discretization. Dynamic data are advective travel times along streamlines calculated through a fine-scale field and averaged for each observation point at the coarse scale. Parameters estimated at the coarse scale (30 x 20 grid) are the spatially varying proportion of the high permeability phase and the inclusion length and aspect ratio of the high permeability inclusions. From the non-parametric, posterior distributions estimated for these parameters, a recently developed sub-grid algorithm is employed to create an ensemble of realizations representing the fine-scale (3000 x 2000), binary permeability field. Each fine-scale ensemble member is instantiated by convolution of an uncorrelated multiGaussian random field with a Gaussian kernel defined by the estimated inclusion length and aspect ratio. Since the multiGaussian random field is itself a realization of a stochastic process, the procedure for generating fine-scale binary permeability field realizations is also stochastic. Two different methods are hypothesized to perform posterior predictive tests. Different mechanisms for combining multi Gaussian random fields with kernels defined from the MCMC sampling are examined. Posterior predictive accuracy of the estimated parameters is assessed against a simulated ground truth for predictions at both the coarse scale (effective permeabilities) and at the fine scale (advective travel time distributions). The two techniques for conducting posterior predictive tests are compared by their ability to recover the static and dynamic data. The skill of the inference and the method for generating fine-scale binary permeability fields are evaluated through flow calculations on the resulting fields using fine-scale realizations and comparing them against results obtained with the ground truth fine-scale and coarse-scale permeability fields.

58 GEOSCIENCES↗
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 OSTI2018

Fe Vacancy Order and Domain Distribution in A{sub x}Fe{sub 2−y}Se{sub 2}

The Fe vacancy and its ordering pattern is a unique property of the A{sub x}Fe{sub 2−y}Se{sub 2} (A = K, Rb, Cs) superconductors. Below the structural transition temperature T{sub S} ∼ 550 K, the system phase separates into the I4/mmm phase with no Fe vacancy and the I4/m phase with the √5×√5×1 vacancy order. In this work, an Ising-like Hamiltonian defined on the Fe-sublattice is constructed and employed in a Metropolis Monte Carlo simulation to study the Fe vacancy order and the domain distribution under different thermal treatments. A third phase with randomly distributed Fe vacancies and space group I4/mmm is observed in the simulation. The response of the volume fraction of this simulated phase under thermal treatment shows a direct connection to the change of the superconducting shielding fraction under annealing and quenching processes, indicating a close relation between the vacancy disordered I4/mmm phase and the superconducting phase.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

Theory of the Miscibility of Fullerenes in Random Copolymer Melts

We combine polymer integral equation theory and computational chemistry methods to study the interfacial structure, effective interactions, miscibility and spatial dispersion mechanism of fullerenes dissolved in specific random AB copolymer melts characterized by strong non-covalent electron donor-acceptor interactions with the nanofiller. A statistical mechanical basis is developed for designing random copolymers to optimize fullerene dispersion at intermediate copolymer compositions. Pair correlation calculations reveal a strong sensitivity of interfacial packing near the fullerene to copolymer composition and adsorption energy mismatch. The potential of mean force between fullerenes displays rich trends, often non-monotonic with copolymer composition, reflecting a non-additive competition between direct filler attractions and polymer-mediated bridging and steric stabilization. The spinodal phase diagrams are in qualitative agreement with recent solubility limit experimental observations on three systems, and testable predictions are made for other random copolymers. The distinctive non-monotonic variation of miscibility with copolymer composition is found to be primarily a consequence of composition-dependent, spatially short-range attractions between the A and B monomers with the fullerene. A remarkably rich, polymer-specific temperature dependence of the spinodal diagram is predicted which reflects the thermal sensitivity of spatial correlations which can result in fullerene miscibility either increasing or decreasing with cooling. The calculations are contrasted with a simpler effective homopolymer model and the random structure Flory-Huggins model. The former appears to be qualitatively reasonable but can incur large quantitative errors since it misses preferential packing of monomers near nanoparticles, while the latter appears to fail qualitatively due to its neglect of all spatial correlations.

Dadmun, Mark D↗
DOE OSTI2011

ORIGIN OF ULTRA-HIGH-ENERGY GALACTIC COSMIC RAYS: THE ISOTROPY PROBLEM

We study the propagation of ultra-high-energy cosmic rays (UHECRs) in the Galaxy, concentrating on the energy range below the ankle in the spectrum at 4 EeV. A Monte Carlo method, based on analytical solutions to the time-dependent diffusion problem, is used to account for intermittency by placing sources at random locations. Assuming a source population that scales with baryon mass density or star formation (e.g., long GRB), we derive constraints arising from intermittency and the observational limits on the composition and anisotropy. It is shown that the composition and anisotropy at 10{sup 18} eV are difficult to reproduce and require that either (1) the particle mean free path is much smaller than a gyroradius, implying the escape time is very long, (2) the composition is heavier than suggested by recent Auger data, (3) the ultra-high-energy sub-ankle component is mostly extragalactic, or (4) we are living in a rare lull in the UHECR production, and the current UHECR intensity is far below the Galactic time average. We therefore recommend a strong observational focus on determining the UHECR composition around 10{sup 18} eV.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Interaction between ions in hot dense plasma via screened Cornell potential

Hot dense plasma with non-ideal ions and weakly coupled electrons is studied analytically in the framework of the random phase approximation. It is shown that at some plasma parameters ions interact by a screened Cornell potential. The reduction in the transport coefficients due to the localization of the electron around the ion is predicted. This prediction is confirmed by the molecular dynamics simulation of the one-component ion plasma interacting via the obtained screened Cornell type potential.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2012

AN APPLICATION OF THE WIENER HERMITE EXPANSION TO THE NONLINEAR EVOLUTION OF DARK MATTER

We apply the Wiener Hermite (WH) expansion to the nonlinear evolution of the large-scale structure and obtain an approximate expression for the matter power spectrum in the full order of the expansion. This method allows us to expand any random function in terms of an orthonormal basis in the space of random functions in such a way that the first order of the expansion expresses the Gaussian distribution, and others are the deviations from Gaussianity. It is proved that the WH expansion is mathematically equivalent to the {Gamma}-expansion approach in the renormalized perturbation theory (RPT). While exponential behavior in the high-k limit has been proved for the mass density and velocity fluctuations of dark matter in the RPT, we prove the behavior again in the context of the WH expansion using the result of the standard perturbation theory (SPT). We propose a new approximate expression for the matter power spectrum which interpolates the low-k expression corresponding to the 1-loop level in SPT and the high-k expression obtained by taking a high-k limit of the WH expansion. The validity of our prescription is specifically verified by comparing with the 2-loop solutions of the SPT. The proposed power spectrum agrees with the result of the N-body simulation with accuracy better than 1% or 2% in a range of baryon acoustic oscillation scales, where the wave number is about k = 0.2-0.4 h Mpc{sup -1} at z = 0.5-3.0. This accuracy is comparable to or slightly less than the ones in the closure theory, the fractional difference of which from the N-body result is within 1%. One merit of our method is that the computational time is very short because only single and double integrals are involved in our solution.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2012

Radiotherapy Breast Boost With Reduced Whole-Breast Dose Is Associated With Improved Cosmesis: The Results of a Comprehensive Assessment From the St. George and Wollongong Randomized Breast Boost Trial

Purpose: To evaluate comprehensively the effect of a radiotherapy boost on breast cosmetic outcomes after 5 years in patients treated with breast-conserving surgery. Methods: The St. George and Wollongong trial (NCT00138814) randomized 688 patients with histologically proven Tis-2, N 0-1, M0 carcinoma to the control arm of 50 Gy in 25 fractions (342 patients) and the boost arm of 45 Gy in 25 fractions to the whole breast followed by a 16 Gy in 8 fraction electron boost (346 patients). Five-year cosmetic outcomes were assessed by a panel subjectively in 385 patients and objectively using pBRA (relative breast retraction assessment). A subset of patients also had absolute BRA measurements. Clinician assessment and patient self-assessment of overall cosmetic and specific items as well as computer BCCT.core analysis were also performed. Results: The boost arm had improved cosmetic overall outcomes as scored by the panel and BCCT.core software with 79% (p = 0.016) and 81% (p = 0.004) excellent/good cosmesis respectively compared with 68% in no-boost arm. The boost arm also had lower pBRA and BRA values with a mean difference of 0.60 and 1.82 mm, respectively, but was not statistically significant. There was a very high proportion of overall excellent/good cosmetic outcome in 95% and 93% in the boost and no-boost arms using patient self-assessment. However, no difference in overall and specific items scored by clinician assessment and patient self-assessment was found. Conclusion: The results show the negative cosmetic effect of a 16-Gy boost is offset by a lower whole-breast dose of 45 Gy.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2023

Performance characterization of freeform finished surfaces of potassium dihydrogen phosphate using fluid jet polishing with a nonaqueous slurry

Abstract Potassium dihydrogen phosphate (KDP) and its deuterated analog (DKDP) are unique nonlinear optical materials for high power laser systems. They are used widely for frequency conversion and polarization control by virtue of the ability to grow optical-quality crystals at apertures suitable for fusion-class laser systems. Existing methods for freeform figuring of KDP/DKDP optics do not produce surfaces with sufficient laser-induced–damage thresholds (LIDT’s) for operation in the ultraviolet portion of high-peak-power laser systems. In this work, we investigate fluid jet polishing (FJP) using a nonaqueous slurry as a sub-aperture finishing method for producing freeform KDP surfaces. This method was used to selectively polish surface areas to different depths on the same substrate with removals ranging from 0.16 μm to 5.13 μm. The finished surfaces demonstrated a slight increase in roughness as the removal depth increased along with a small number of fracture pits. Laser damage testing with 351 nm, 1 ns pulses demonstrated excellent surface damage thresholds, with the highest values in areas devoid of fracture pits. This work demonstrates, for the first time, a method that enables fabrication of a waveplate that provides tailored polarization randomization that can be scaled to meter-sized optics. Furthermore, this method is based on FJP technology that incorporates a nonaqueous slurry specially designed for use with KDP. This novel nonaqueous FJP process can be also used for figuring other types of materials that exhibit similar challenging inherent properties such as softness, brittleness, water-solubility, and temperature sensitivity.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Study on the thermal resistance in secondary particles chain of silica aerogel by molecular dynamics simulation

In this article, molecular dynamics simulation was performed to study the heat transport in secondary particles chain of silica aerogel. The two adjacent particles as the basic heat transport unit were modelled to characterize the heat transfer through the calculation of thermal resistance and vibrational density of states (VDOS). The total thermal resistance of two contact particles was predicted by non-equilibrium molecular dynamics simulations (NEMD). The defects were formed by deleting atoms in the system randomly first and performing heating and quenching process afterwards to achieve the DLCA (diffusive limited cluster-cluster aggregation) process. This kind of treatment showed a very reasonable prediction of thermal conductivity for the silica aerogels compared with the experimental values. The heat transport was great suppressed as the contact length increased or defect concentration increased. The constrain effect of heat transport was much significant when contact length fraction was in the small range (<0.5) or the defect concentration is in the high range (>0.5). Also, as the contact length increased, the role of joint thermal resistance played in the constraint of heat transport was increasing. However, the defect concentration did not affect the share of joint thermal resistance as the contact length did. VDOS of the system was calculated by numerical method to characterize the heat transport from atomic vibration view. The smaller contact length and greater defect concentration primarily affected the longitudinal acoustic modes, which ultimately influenced the heat transport between the adjacent particles.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS2020

Electromagnetic Scattering by Discrete Random Media Illuminated by a Gaussian Beam II: Solution of the Radiative Transfer Equation

In this paper, we present numerical methods for solving the phenomenological scalar radiative transfer equation for a discrete random medium illuminated by a Gaussian beam. These rely on the Fourier transform method for the horizontal variables and the discrete ordinate method with matrix exponential for solving the underlying one-dimensional radiative transfer equation in the wavenumber domain. The problem of a Gaussian beam at oblique and normal incidence, as well as, the searchlight problem are treated. A complete description of the methods and the numerical algorithms is provided.

Gaussian beam↗
DOE OSTI2015

Optimization of the random multilayer structure to break the random-alloy limit of thermal conductivity

A low lattice thermal conductivity (κ) is desired for thermoelectrics, and a highly anisotropic κ is essential for applications such as magnetic layers for heat-assisted magnetic recording, where a high cross-plane (perpendicular to layer) κ is needed to ensure fast writing while a low in-plane κ is required to avoid interaction between adjacent bits of data. In this work, we conduct molecular dynamics simulations to investigate the κ of superlattice (SL), random multilayer (RML) and alloy, and reveal that RML can have 1–2 orders of magnitude higher anisotropy in κ than SL and alloy. We systematically explore how the κ of SL, RML, and alloy changes relative to each other for different bond strength, interface roughness, atomic mass, and structure size, which provides guidance for choosing materials and structural parameters to build RMLs with optimal performance for specific applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2016

Multiaxis Rainflow Fatigue Methods for Nonstationary Vibration

Mechanical structures and components may be subjected to cyclical loading conditions, including sine and random vibration. Such systems must be designed and tested accordingly. Rainflow cycle counting is the standard method for reducing a stress time history to a table of amplitude-cycle pairings prior to the Palmgren-Miner cumulative damage calculation. The damage calculation is straightforward for sinusoidal stress but very complicated for random stress, particularly for nonstationary vibration. This paper evaluates candidate methods and makes a recommendation for further study of a hybrid technique.

Irvine, T.↗
DOE OSTI2019

Charge transfer excitation energies from ground state density functional theory calculations

Calculating charge transfer (CT) excitation energies with high accuracy and low computational cost is a challenging task. Kohn-Sham density functional theory (KS-DFT), due to its efficiency and accuracy, has achieved great success in describing ground state problems. To extend to excited state problems, our group recently demonstrated an approach with good numerical results to calculate low-lying and Rydberg excitation energies of an N-electron system from a ground state KS or generalized KS calculations of an (N-1)-electron system via its orbital energies. In the present work, we explore further the same methodology to describe CT excitations. Numerical results from this work show that performance of conventional density functional approximations (DFAs) is not as good for CT excitations as for other excitations due to the delocalization error. Applying localized orbital scaling correction (LOSC) to conventional DFAs, a recently developed method in our group to effectively reduce the delocalization error, can improve the results. Overall, the performance of this methodology is better than time dependent DFT (TDDFT) with conventional DFAs. In addition, it shows that results from LOSC-DFAs in this method reach similar accuracy to other methods, such as ΔSCF, G 0 W 0 with Bethe-Salpeter equations, particle-particle random phase approximation, and even high-level wavefunction methods like CC2. Our analysis shows that the correct 1/R trend for CT excitation can be captured from LOSC-DFA calculations, stressing that the application of DFAs with the minimal delocalization error is essential within this methodology. This work provides an efficient way to calculate CT excitation energies from ground state DFT.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗