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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 1,081 records · Page 60
All sourcesNASA NTRSDOE OSTI
DOE OSTI2012

Potential of dual-energy subtraction for converting CT numbers to electron density based on a single linear relationship

Purpose: The conversion of the computed tomography (CT) number to electron density is one of the main processes that determine the accuracy of patient dose calculations in radiotherapy treatment planning. However, the CT number and electron density of tissues cannot be generally interrelated via a simple one-to-one correspondence because the CT number depends on the effective atomic number as well as the electron density. The purpose of this study is to present a simple conversion from the energy-subtracted CT number ({Delta}HU) by means of dual-energy CT (DECT) to the relative electron density ({rho}{sub e}) via a single linear relationship. Methods: The {Delta}HU-{rho}{sub e} conversion method was demonstrated by performing analytical DECT image simulations that were intended to imitate a second-generation dual-source CT (DSCT) scanner with an additional tin filtration for the high-kV tube. The {Delta}HU-{rho}{sub e} calibration line was obtained from the image simulation with a 33 cm-diameter electron density calibration phantom equipped with 16 inserts including polytetrafluoroethylene, polyvinyl chloride, and aluminum; the elemental compositions of these three inserts were quite different to those of body tissues. The {Delta}HU-{rho}{sub e} conversion method was also applied to previously published experimental CT data, which were measured using two different CT scanners, to validate the clinical feasibility of the present approach. In addition, the effect of object size on {rho}{sub e}-calibrated images was investigated by image simulations using a 25 cm-diameter virtual phantom for two different filtrations: with and without the tin filter for the high-kV tube. Results: The simulated {Delta}HU-{rho}{sub e} plot exhibited a predictable linear relationship over a wide range of {rho}{sub e} from 0.00 (air) to 2.35 (aluminum). Resultant values of the coefficient of determination, slope, and intercept of the linear function fitted to the data were close to those of the ideal case. The maximum difference between the ideal and simulated {rho}{sub e} values was -0.7%. The satisfactory linearity of {Delta}HU-{rho}{sub e} was also confirmed from analyses of the experimental CT data. In the experimental cases, the maximum difference between the nominal and simulated {rho}{sub e} values was found to be 2.5% after two outliers were excluded. When compared with the case without the tin filter, the {Delta}HU-{rho}{sub e} conversion performed with the tin filter yielded a lower dose and more reliable {rho}{sub e} values that were less affected by the object-size variation. Conclusions: The {Delta}HU-{rho}{sub e} calibration line with a simple one-to-one correspondence would facilitate the construction of a well-calibrated {rho}{sub e} image from acquired dual-kV images, and currently, second generation DSCT may be a feasible modality for the clinical use of the {Delta}HU-{rho}{sub e} conversion method.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2020

The Generality of the GUGA MRCI Approach in COLUMBUS for Treating Complex Quantum Chemistry

The core part of the program system COLUMBUS allows highly efficient calculations using variational multireference (MR) methods in the framework of configuration interaction with single and double excitations (MR-CISD) and averaged quadratic coupled-cluster calculations (MR-AQCC), based on uncontracted sets of configurations and the graphical unitary group approach (GUGA). The availability of analytic MR-CISD and MR-AQCC energy gradients and analytic nonadiabatic couplings for MR-CISD enables exciting applications including, e.g., investigations of π-conjugated biradicaloid compounds, calculations of multitudes of excited states, development of diabatization procedures, and furnishing the electronic structure information for on-the-fly surface nonadiabatic dynamics. With fully variational uncontracted spin-orbit MRCI, COLUMBUS provides a unique possibility of performing high-level calculations on compounds containing heavy atoms up to lanthanides and actinides. Crucial for carrying out all of these calculations effectively is the availability of an efficient parallel code for the CI step. Configuration spaces of several billion in size now can be treated quite routinely on standard parallel computer clusters. Emerging developments in COLUMBUS, including the all configuration mean energy multiconfiguration self-consistent field method and the graphically contracted function method, promise to allow practically unlimited configuration space dimensions. Spin density based on the GUGA approach, analytic spin-orbit energy gradients, possibilities for local electron correlation MR calculations, development of general interfaces for nonadiabatic dynamics, and MRCI linear vibronic coupling models conclude this overview.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Collisional excitation of interstellar PN by H 2 : New interaction potential and scattering calculations

Here, rotational excitation of interstellar PN molecules induced by collisions with H 2 is investigated. We present the first ab initio four-dimensional potential energy surface (PES) for the PN–H 2 van der Waals system. The PES was obtained using an explicitly correlated coupled cluster approach with single, double, and perturbative triple excitations [CCSD(T)-F12b]. The method of interpolating moving least squares was used to construct an analytical PES from these data. The equilibrium structure of the complex was found to be linear, with H 2 aligned at the N end of the PN molecule, at an intermolecular separation of 4.2 Å. The corresponding well-depth is 224.3 cm -1 . The dissociation energies were found to be 40.19 cm -1 and 75.05 cm -1 for complexes of PN with ortho-H 2 and para-H 2 , respectively. Integral cross sections for rotational excitation in PN–H 2 collisions were calculated using the new PES and were found to be strongly dependent on the rotational level of the H 2 molecule. These new collisional data will be crucial to improve the estimation of PN abundance in the interstellar medium from observational spectra.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1982

Stability of boundary layers with porous suction strips: Experiment and theory

Low turbulence tunnel experiments on the stability and transition of 2 D boundary layers on flat plates with and without suction are described. A number of general suction cases are discussed. Test results showed that the maximum stabilization occurred when the suction was moved toward the Branch I neutral point. An analytical study of the stability of two dimensional, incompressible boundary layer flows over plates with suction through porous strips was performed. The mean flow was calculated using linearized triple deck, closed form solutions. The stability results of the triple deck theory are shown to be in good agreement with those of the interacting boundary layers. An analytical optimization scheme for the suction configuration was developd. Numerical calculations were performed corresponding to the experimental configurations. In each case, the theory correctly predicts the experimental results.

Reynolds, G. A.↗
DOE OSTI2022

Black holes in Klein space

The analytic continuation of the general signature (1, 3) Lorentzian Kerr-Taub-NUT black holes to signature (2, 2) Kleinian black holes is studied. Their global structure is characterized by a toric Penrose diagram resembling their Lorentzian counterparts. Kleinian black holes are found to be self-dual when their mass and NUT charge are equal for any value of the Kerr rotation parameter a. Remarkably, it is shown that the rotation a can be eliminated by a large diffeomorphism; this result also holds in Euclidean signature. The continuation from Lorentzian to Kleinian signature is naturally induced by the analytic continuation of the S-matrix. Indeed, we show that the geometry of linearized black holes, including Kerr-Taub-NUT, is captured by (2, 2) three-point scattering amplitudes of a graviton and a massive spinning particle. This stands in sharp contrast to their Lorentzian counterparts for which the latter vanishes kinematically and enables a direct link to the S-matrix.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Application of Generalized Standard Addition Method and Ultraviolet Spectroscopy to Quantify Electrolytic Depolymerization of Lignin

Industrial lignin waste is an important byproduct of bio-refineries and the paper industry. Depolymerization of this industrial lignin could generate useful aromatic compounds. This group has focused on electrolytic decomposition of biorefinery lignin. To quantify electrolytic decomposition of the lignin in a highly caustic solution, ultraviolet (UV) spectroscopy provides a useful probe. The conversion of the neat lignin to the oxidized products achieved by the electrolytic reactor may be measured by quantifying the amount of unreacted neat lignin that remains in the effluent. Because the properties of electrolytic decomposition products are largely unknown, a useful approach to quantify decomposition of the neat lignin is to use a multivariate calibration method referred to as the generalized standard addition method (GSAM). In this approach, the electrolytic decomposition products represent a background interference and the neat lignin that remains can be quantified. Furthermore, this approach allows the conversion of the neat lignin to be calculated in a solution that is a complex mixture.

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

Conservation laws, bilinear forms and solitons for a fifth-order nonlinear Schrödinger equation for the attosecond pulses in an optical fiber

Under investigation in this paper is a fifth-order nonlinear Schrödinger equation, which describes the propagation of attosecond pulses in an optical fiber. Based on the Lax pair, infinitely-many conservation laws are derived. With the aid of auxiliary functions, bilinear forms, one-, two- and three-soliton solutions in analytic forms are generated via the Hirota method and symbolic computation. Soliton velocity varies linearly with the coefficients of the high-order terms. Head-on interaction between the bidirectional two solitons and overtaking interaction between the unidirectional two solitons as well as the bound state are depicted. For the interactions among the three solitons, two head-on and one overtaking interactions, three overtaking interactions, an interaction between a bound state and a single soliton and the bound state are displayed. Graphical analysis shows that the interactions between the two solitons are elastic, and interactions among the three solitons are pairwise elastic. Stability analysis yields the modulation instability condition for the soliton solutions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2012

Wave power extraction by arbitrary arrays of non-diffracting oscillating water columns

A model to predict wave power conversion from arbitrary arrays of oscillating water columns is presented. Based on linear potential theory and idealized non-diffracting machines, it relies on a published analytical solution for the flow field generated by a single oscillating pressure patch on the ocean surface. Estimates of wave power conversion are obtained for several array configurations and well-defined wave resources at two sites in Hawaii, using a single-processor computer. Such results illustrate the versatility and computational efficiency of the model. The proposed approach allows a relatively easy evaluation of interferences among individual machines. Here, this would be useful in optimizing the spatial arrangement of oscillating water columns in large wave farms.

13 HYDRO ENERGY↗
DOE OSTI2011

Dynamical systems approach to the study of a sociophysics agent-based model

The Sznajd model is a Potts-like model that has been studied in the context of sociophysics [1,2](where spins are interpreted as opinions). In a recent work [3], we generalized the Sznajd model to include assymetric interactions between the spins (interpreted as biases towards opinions) and used dynamical systems techniques to tackle its mean-field version, given by the flow: {eta}{sub {sigma}} = {Sigma}{sub {sigma}}'{sup M} = 1{eta}{sub {sigma}}{eta}{sigma}'({eta}{sub {sigma}}{rho}{sigma}'{yields}{sigma}-{sigma}'{rho}{sigma}{yields}{sigma}').Where hs is the proportion of agents with opinion (spin){sigma}', M is the number of opinions and {sigma}'{yields}{sigma}' is the probability weight for an agent with opinion {sigma} being convinced by another agent with opinion {sigma}'. We made Monte Carlo simulations of the model in a complex network (using Barabasi-Albert networks [4]) and they displayed the same attractors than the mean-field. Using linear stability analysis, we were able to determine the mean-field attractor structure analytically and to show that it has connections with well known graph theory problems (maximal independent sets and positive fluxes in directed graphs). Our dynamical systems approach is quite simple and can be used also in other models, like the voter model.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Minor ion heating in spectra of linearly and circularly polarized Alfvén waves: Thermal and non-thermal motions associated with perpendicular heating

Minor ion (such as He{sup 2+}) heating via nonresonant interaction with spectra of linearly and circularly polarized Alfvén waves (LPAWs and CPAWs hereafter) is studied. The obtained analytic solutions are in good agreement with the simulation results, indicating that newborn ions are heated by low-frequency Alfvén waves with finite amplitude in low-beta plasmas such as the solar corona. The analytic solutions also reproduce the preferential heating of heavy ions in the solar wind. In the presence of parallel propagating Alfvén waves, turbulence-induced particle motion is clearly observed in the wave (magnetic field) polarized directions. After the waves diminish, the newborn ions are heated, which is caused by the phase difference (randomization) between ions due to their different parallel thermal motions. The heating is dominant in the direction perpendicular to the ambient magnetic field. The perpendicular heating, η=(T{sub i⊥}{sup R}−T{sub i0⊥}{sup R})/T{sub i0⊥}{sup R} (where T{sub i0⊥}{sup R} and T{sub i⊥}{sup R} are the perpendicular temperature of species i before and after genuine heating, respectively), in the spectrum of CPAWs is a factor of two stronger than that of LPAWs. Moreover, we also study the effect of field-aligned differential flow speed of species i relative to H{sup +}, δv{sub ip}=(v{sub i}−v{sub p})·B/|B| (where v{sub i} and v{sub p} denote vector velocities of the H{sup +} and species i, respectively), on the perpendicular heating. It reveals that large drift speed, v{sub d}=δv{sub ip}, has an effect on reducing the efficiency of perpendicular heating, which is consistent with observations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Landau damping and the onset of particle trapping in quantum plasmas

Using analytical theory and simulations, we assess the impact of quantum effects on non-linear wave-particle interactions in quantum plasmas. We more specifically focus on the resonant interaction between Langmuir waves and electrons, which, in classical plasmas, lead to particle trapping. Two regimes are identified depending on the difference between the time scale of oscillation t{sub B}(k)=√(m/eEk) of a trapped electron and the quantum time scale t{sub q}(k)=2m/ℏk{sup 2} related to recoil effect, where E and k are the wave amplitude and wave vector. In the classical-like regime, t{sub B}(k) < t{sub q}(k), resonant electrons are trapped in the wave troughs and greatly affect the evolution of the system long before the wave has had time to Landau damp by a large amount according to linear theory. In the quantum regime, t{sub B}(k) > t{sub q}(k), particle trapping is hampered by the finite recoil imparted to resonant electrons in their interactions with plasmons.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Kinetic study of ion-acoustic plasma vortices

The kinetic theory of electron plasma waves with finite orbital angular momentum has recently been introduced by Mendonca. This model shows possibility of new kind of plasma waves and instabilities. We have extended the theory to ion-acoustic plasma vortices carrying orbital angular momentum. The dispersion equation is derived under paraxial approximation which exhibits a kind of linear vortices and their Landau damping. The numerical solutions are obtained and compared with analytical results which are in good agreement. The physical interpretation of the ion-acoustic plasma vortices and their Landau resonance conditions are given for typical case of Maxwellian plasmas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Coupling of electrostatic ion cyclotron and ion acoustic waves in the solar wind

The coupling of electrostatic ion cyclotron and ion acoustic waves is examined in three component magnetized plasma consisting of electrons, protons, and alpha particles. In the theoretical model relevant to solar wind plasma, electrons are assumed to be superthermal with kappa distribution and protons as well as alpha particles follow the fluid dynamical equations. A general linear dispersion relation is derived for such a plasma system which is analyzed both analytically and numerically. For parallel propagation, electrostatic ion cyclotron (proton and helium cyclotron) and ion acoustic (slow and fast) modes are decoupled. For oblique propagation, coupling between the cyclotron and acoustic modes occurs. Furthermore, when the angle of propagation is increased, the separation between acoustic and cyclotron modes increases which is an indication of weaker coupling at large angle of propagation. For perpendicular propagation, only cyclotron modes are observed. The effect of various parameters such as number density and temperature of alpha particles and superthermality on dispersion characteristics is examined in details. The coupling between various modes occurs for small values of wavenumber.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

Spatial solitary like weak probe wave in the three-level Λ-type atoms

We study the interaction of the medium composed of three-level atoms in A configuration interacting with two laser fields: weak probe field and strong control field. The probe field enters the medium under a certain angle, and it is initially in the form of the spatial soliton, while the control field is periodically modulated. The system of optical Bloch equations is analytically solved in the stationary regime by the perturbation method in order to obtain linear and third-order nonlinear susceptibility of the medium with respect to the probe field. After a straightforward algebraic procedure, using the approximation of the slow-varying field envelope, the nonlinear Schrödinger equation for the probe field is obtained. It is numerically solved by applying the spectral Fourier split-step method. It is found that, for properly chosen values of the probe and control field detunings and control Rabi frequency, the probe field behaves as a solitary wave whose direction does not depend on the incident angle. Moreover, the regime consisting of Bloch-like oscillations can be identified. The simulation is performed by choosing the corresponding levels of Mg atoms. © 2019 Author(s).

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

Parametric dependencies of resonant layer responses across linear, two-fluid, drift-MHD regimes

Non-axisymmetric magnetic fields arising in a tokamak either by external or internal perturbations can induce complex non-ideal MHD responses in their resonant surfaces while remaining ideally evolved elsewhere. This layer response can be characterized in a linear regime by a single parameter called the inner-layer Δ, which enables outer-layer matching and the prediction of torque balance to non-linear island regimes. In this work, we follow strictly one of the most comprehensive analytic treatments including two-fluid and drift MHD effects and keep the fidelity of the formulation by incorporating the numerical method based on the Riccati transformation when quantifying the inner-layer Δ. The proposed scheme reproduces not only the predicted responses in essentially all asymptotic regimes but also with continuous transitions as well as improved accuracies. In particular, the Δ variations across the inertial regimes with viscous or semi-collisional effects have been further resolved, in comparison with additional analytic solutions. The results imply greater shielding of the electromagnetic torque at the layer than what would be expected by earlier work when the viscous or semi-collisional effects can compete against the inertial effects, and also due to the intermediate regulation by kinetic Alfvén wave resonances as rotation slows down. These are important features that can alter the non-axisymmetric plasma responses including the field penetration by external fields or island seeding process in rotating tokamak plasmas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Internal rotation of ELM filaments on NSTX

Edge localized modes (ELMs) are a threat to tokamaks due to their high heat and particle loads on plasma facing components. A significant portion of this energy is carried and deposited by the emerging ELM filaments, whose dynamics are directly connected to their impact. Therefore, understanding their underlying physics is important for the operation of future fusion reactors. Our paper extends our knowledge of ELM filaments by reporting on their internal rotation (spinning) around the magnetic field lines along which they are extended. Our analysis of gas-puff imaging data on National Spherical Torus Experiment shows that ELM filaments are characterized by internal rotation in the direction of the ion-gyromotion with ω = 15:2 krad/s median angular velocity, which is approximately three times faster than the blob rotation in the background turbulence. The characteristic size of the ELM filament was also assessed and found to be similar to the blobs. A nearly linear trend was found between the angular velocity and the radial velocity of the ELM filament. The angular velocity was found to be linearly dependent on the distance of the filament from the separatrix, as well. An analytical model called the shear-induced rotation model was identified as a candidate for explaining the physics of the observations. Our results show that the modeled mechanism could significantly influence the rotation of the ELM filament; however, it cannot be a sole contributor.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Molecular dipole moment learning via rotationally equivariant derivative kernels in molecular-orbital-based machine learning

This study extends the accurate and transferable molecular-orbital-based machine learning (MOB-ML) approach to modeling the contribution of electron correlation to dipole moments at the cost of Hartree–Fock computations. A MOB pairwise decomposition of the correlation part of the dipole moment is applied, and these pair dipole moments could be further regressed as a universal function of MOs. The dipole MOB features consist of the energy MOB features and their responses to electric fields. An interpretable and rotationally equivariant derivative kernel for Gaussian process regression (GPR) is introduced to learn the dipole moment more efficiently. The proposed problem setup, feature design, and ML algorithm are shown to provide highly accurate models for both dipole moments and energies on water and 14 small molecules. To demonstrate the ability of MOB-ML to function as generalized density-matrix functionals for molecular dipole moments and energies of organic molecules, we further apply the proposed MOB-ML approach to train and test the molecules from the QM9 dataset. The application of local scalable GPR with Gaussian mixture model unsupervised clustering GPR scales up MOB-ML to a large-data regime while retaining the prediction accuracy. In addition, compared with the literature results, MOB-ML provides the best test mean absolute errors of 4.21 mD and 0.045 kcal/mol for dipole moment and energy models, respectively, when training on 110 000 QM9 molecules. The excellent transferability of the resulting QM9 models is also illustrated by the accurate predictions for four different series of peptides.

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

Primordial magnetic fields from self-ordering scalar fields

A symmetry-breaking phase transition in the early universe could have led to the formation of cosmic defects. Because these defects dynamically excite not only scalar and tensor type cosmological perturbations but also vector type ones, they may serve as a source of primordial magnetic fields. In this study, we calculate the time evolution and the spectrum of magnetic fields that are generated by a type of cosmic defects, called global textures, using the non-linear sigma (NLSM) model. Based on the standard cosmological perturbation theory, we show, both analytically and numerically, that a vector-mode relative velocity between photon and baryon fluids is induced by textures, which inevitably leads to the generation of magnetic fields over a wide range of scales. We find that the amplitude of the magnetic fields is given by B∼10{sup −9}((1+z)/10{sup 3}){sup −2.5}(v/m{sub pl}){sup 2}(k/Mpc{sup −1}){sup 3.5}/√N Gauss in the radiation dominated era for k∼< 1 Mpc{sup −1}, with v being the vacuum expectation value of the O(N) symmetric scalar fields. By extrapolating our numerical result toward smaller scales, we expect that B∼ 10{sup −14.5}((1+z)/10{sup 3}){sup 1/2}(v/m{sub pl}){sup 2}(k/Mpc{sup −1}){sup 1/2}/√N Gauss on scales of k∼> 1 Mpc{sup −1} at redshift 0z∼> 110. This might be a seed of the magnetic fields observed on large scales today.

79 ASTRONOMY AND ASTROPHYSICS↗