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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

MCNP6 Elevation Scaling of Cosmic Ray Backgrounds - Paper 29

The galactic cosmic-ray (GCR) source option was implemented in the all-energy, all-particle transport code MCNP62 in 2010. This source option along with other newly added features to MCNP6 have been used to produce increasingly accurate global cosmic and terrestrial background flux data files (background.dat).3 This data file is produced on a grid and is read and sampled by MCNP6 whenever a user invokes the background source option. The most recent adaptation of this data file, Version 4, will be completed in 2014. This paper reports on current progress toward enhancements that have been made to the modeling and simulation of these background spectra, in particular the elevation scaling used to produce more accurate spectra at off-grid locations. Cosmic radiation continuously bombards Earth with various particles, such as protons, alpha particles, and heavier nuclei, some of which are deflected by the Earth's shielding magnetic field. Particles that carry sufficient momentum can overcome the deflection and penetrate into the atmosphere. The sufficient momentum is dependent on the terrestrial coordinates due to the shape of the Earth's magnetic field and the Lorentz force's proportionality to the sine of the angle between the velocity vector of the incoming particle and the magnetic field direction. As the particles propagate through the atmosphere, collisions with atmospheric molecules generate secondary particles such as neutrons, protons, photons, muons, pions, and other exotic particles. These secondary particles often have sufficient energy to undergo additional nuclear interactions, and so on, forming what is known as a cascade shower. The particles in the cascade shower are constantly undergoing energy losses due to interactions, especially charged particles whose paths are bent into helical trajectories around magnetic field lines. These energy losses make the integral flux of the cosmic background at the ground level highly dependent on the atmospheric depth traveled by the incident particle and its progeny, and therefore dependent on the elevation of the ground where the cascade deposits its energy. For relatively small depth changes of approximately 100 g/cm{sup 2} or less, the ground-level cosmic flux follows an exponential model. The tabulation of background particle fluxes on the surface of the earth is important for a variety of reasons, one of which is the design of nuclear material detection systems. This method is also useful in producing user-specified effective attenuation lengths for particles. Attenuation lengths are an essential parameter used to compare particle spectra from different locations, elevations, and energy ranges. Traditionally these attenuation lengths are inferred from measured data. Now with the ability to simulate an accurate galactic cosmic ray source and transport it and its shower through a modeled atmosphere, these attenuation lengths can be calculated for any set of conditions. (authors)

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2019

Time-Dependent Complete Active Space Embedded in Polarizable Force Field

Electron correlation and environmental effects play important roles in electron dynamics and spectroscopic observables of chemical systems in condensed phase. In this paper, we present a time-dependent complete active space configuration interaction (TD-CASCI) approach embedded in a polaraizable force filed, MMPol. The present implementation of TD-CASCI/MMPol utilizes a direct matrix-vector contraction, allowing studies of large systems. This scheme is used to study the solvatochromic shift of coumarin 153 in methanol. The TD-CASCI/MMPol approach captures the double excitation character in the excited state wave function and accurately predicts the solvatochromic red-shift of coumarin 153 dye within the experimental range, outperforming linear response time-dependent density functional theory. The effect of using different reference orbitals for the TD-CASCI/MMPol simulation is also investigated, highlighting the need for an unbiased treatment of all electronic states in the energy range of interest.

Liu, Hongbin↗
DOE OSTI2014

Theoretical and numerical modelling of chaotic electrostatic ion cyclotron (EIC) oscillations by Jerk equation

In the last few years, third order explicit autonomous differential equations, known as jerk equations, have generated great interest as they show features of regular and chaotic motion. In this paper, we have modelled chaotic electrostatic ion cyclotron oscillations using a third order nonlinear ordinary differential equation (ODE) and investigated its nonlinear dynamical properties. The nonlinear ODE has been derived for a plasma system from a two fluid model in the presence of a source term, under the influence of an external magnetic field, which is perpendicular to the direction of the wave vector. It is seen that the equation does not require an external forcing term to obtain chaotic behaviour. The stability of the solutions of the equation has been investigated analytically as well as numerically, and the bifurcation diagram obtained shows a number of interesting phenomena for various regimes of parameters. The coexisting attractors as well as their corresponding basins are shown and the phase space portraits at different conditions are obtained numerically and shown here. The results obtained here are in agreement with preliminary experiments conducted for a similar configuration of a plasma system.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Exciting DeePMD: Learning excited-state energies, forces, and non-adiabatic couplings

We extend the DeePMD neural network architecture to predict electronic structure properties necessary to perform non-adiabatic dynamics simulations. While learning the excited state energies and forces follows a straightforward extension of the DeePMD approach for ground-state energies and forces, how to learn the map between the non-adiabatic coupling vectors (NACV) and the local chemical environment descriptors of DeePMD is less trivial. Most implementations of machine-learning-based non-adiabatic dynamics inherently approximate the NACVs, with an underlying assumption that the energy-difference-scaled NACVs are conservative fields. We overcome this approximation, implementing the method recently introduced by Richardson [J. Chem. Phys. 158, 011102 (2023)], which learns the symmetric dyad of the energy-difference-scaled NACV. Furthermore, the efficiency and accuracy of our neural network architecture are demonstrated through the example of the methaniminium cation CH 2 NH 2 + .

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

Implementation and Verification of Cable Bending Stiffness in MoorDyn

The relatively large motions experienced by floating wind turbines and wave energy converters pose a challenge for power cables, whose internal components provide significant bending resistance and are sensitive to deformation. The behavior and associated design considerations of power cables in these highly dynamic applications make coupled analysis relevant for design. Bending stiffness capabilities have recently been added to the lumped-mass mooring dynamics model MoorDyn to enable simulation of dynamic power cables. MoorDyn is a common modeling choice for floating wind energy simulation (often coupled with OpenFAST) and floating wave energy converter simulation (often coupled with WEC-Sim) but the model’s previous line elasticity formulation only considered axial stiffness. To properly capture the dynamics of power cables, a bending stiffness model has been added that approximates cable curvature based on the difference in tangent vectors of adjacent elements. The resulting bending moment is realized by applying forces on adjacent nodes, enabling cable modeling while leaving the underlying lumped-mass formulation unchanged. In this paper, the new bending stiffness implementation is verified in static conditions against analytical solutions and then in a dynamic power cable scenario in comparison with the commercial simulator OrcaFlex. The dynamic scenario uses prescribed motions and includes wave loadings on the cable. Results indicate correct implementation of bending stiffness and show close agreement with OrcaFlex.

50 EE - Wind and Water Power Program - Water (EE-4↗
DOE OSTI2024

Dark matter relic density in strongly interacting dark sectors with light vector mesons

Stable dark matter particles may arise as pseudo-Goldstone bosons from the confinement of dark quarks interacting via a non-Abelian gauge force. Their relic abundance is determined not by annihilations into visible particles but by dark pion number-changing processes within the dark sector, such as 3 π D → 2 π D . However, if the dark vector mesons ρ D are light enough for 3 π D → π D ρ D annihilations to be kinematically allowed, this process dominates and significantly delays freeze-out. As a result, the preferred dark matter mass scale increases and bounds from the Bullet Cluster can be evaded. Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

TEMPORAL AND SPATIAL RELATIONSHIP OF FLARE SIGNATURES AND THE FORCE-FREE CORONAL MAGNETIC FIELD

We investigate the plasma and magnetic environment of active region NOAA 11261 on 2011 August 2 around a GOES M1.4 flare/CME (SOL2011-08-02T06:19). We compare coronal emission at the (extreme) ultraviolet and X-ray wavelengths, using SDO AIA and RHESSI images, in order to identify the relative timing and locations of reconnection-related sources. We trace flare ribbon signatures at ultraviolet wavelengths in order to pin down the intersection of previously reconnected flaring loops in the lower solar atmosphere. These locations are used to calculate field lines from three-dimensional (3D) nonlinear force-free magnetic field models, established on the basis of SDO HMI photospheric vector magnetic field maps. Using this procedure, we analyze the quasi-static time evolution of the coronal model magnetic field previously involved in magnetic reconnection. This allows us, for the first time, to estimate the elevation speed of the current sheet’s lower tip during an on-disk observed flare as a few kilometers per second. A comparison to post-flare loops observed later above the limb in STEREO EUVI images supports this velocity estimate. Furthermore, we provide evidence for an implosion of parts of the flaring coronal model magnetic field, and identify the corresponding coronal sub-volumes associated with the loss of magnetic energy. Finally, we spatially relate the build up of magnetic energy in the 3D models to highly sheared fields, established due to the dynamic relative motions of polarity patches within the active region.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Wave forecast and its application to the optimal control of offshore floating wind turbine for load mitigation

Control algorithms play an important role in energy capture and load mitigation for offshore floating wind turbines (OFWTs). One of the advanced and effective control techniques is the feedforward or model predictive control approach, which requires the forecast of incoming environment conditions. For OFWTs, wave loading is one of the dominant sources to excite structural responses. This study is thus motivated to develop forecasting algorithms for wave elevations and wave excitation forces with the purpose of applying feedforward controllers on OFWTs. Two forecasting algorithms, the approximate Prony Method based on ESPRIT (Estimation of Signal Parameters via Rotational Invariance Techniques) and SVM (Support Vector Machine) regression, are developed and validated using wave records from tank tests. Utilizing the forecasted wave elevations and wave excitation forces, a feedforward LQR controller is designed to mitigate structural loads of an OFWT system.

17 WIND ENERGY↗
DOE OSTI2023

Code modernization strategies for short-range non-bonded molecular dynamics simulations

Modern HPC systems are increasingly relying on greater core counts and wider vector registers. Thus, applications need to be adapted to fully utilize these hardware capabilities. One class of applications that can benefit from this increase in parallelism are molecular dynamics simulations. In this paper, we describe our efforts at modernizing the ESPResSo++ simulation package for molecular dynamics by restructuring its particle data layout for efficient memory accesses and applying vectorization techniques to benefit the calculation of short-range non-bonded forces, which results in an overall three times speedup and serves as a baseline for further optimizations. We also implement fine-grained parallelism for multi-core CPUs through HPX, a C++ runtime system which uses lightweight threads and an asynchronous many-task approach to maximize concurrency. Our goal is to evaluate the performance of an HPX-based approach compared to the bulk-synchronous MPI-based implementation. This requires the introduction of an additional layer to the domain decomposition scheme that defines the task granularity. On spatially inhomogeneous systems, which impose a corresponding load-imbalance in traditional MPI-based approaches, we demonstrate that by choosing an optimal task size, the efficient work-stealing mechanisms of HPX can overcome the overhead of communication resulting in an overall 1.4 times speedup compared to the baseline MPI version.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

Silver nanoparticles on nanopatterned LiF(110) surface studied by extreme ultraviolet light scattering

A LiF(110) surface featuring a ridge-and-valley nanopatterned structure periodic along the [−1,1,0] direction (period and height of the order of 30 nm and 10 nm, respectively) formed by [001] macrosteps exposing (100) and (010) facets was functionalized by rows of Ag nanoparticles and studied by elastic light scattering in the energy range 50–100 eV. Families of diffraction efficiencies curves were taken at grazing incidence angle and fixed photon energy as a function of scattering angle, and elastic scattering curves were taken at fixed scattering angle as a function of energy. The scattering curves presented well-defined features ascribable to the periodicities of the surface, or equivalently to the reciprocal q{sub X} vectors correlated with the power spectral density features of topological images of atomic force microscopy. Other characteristics of the functionalized surface, including the height of ridge-valley profile, the Ag nanoparticle dimensions, and the material distribution in the scattering plane, were obtained by fitting the experimental zero and first order efficiency curves to simulation results of a parameterized model. The simulations were carried out adapting an in-house code based on the electromagnetic differential method, and the different material properties were taken into account by a space dependent complex dielectric constant. Information along the direction perpendicular to the scattering plane was not accessible but morphological insights were obtained combining light diffraction with atomic force microscopy. The results indicate nanoparticles with a quasi-ellipsoidal shape prolate along the ridge direction with minor and major axes of ∼12 nm and ∼21 nm, respectively.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Implementation and Verification of Cable Bending Stiffness in MoorDyn: Preprint

Cable bending stiffness capabilities have been added to MoorDyn to enable modeling of dynamic power cables. The relatively large motions experienced by floating wind turbines and wave energy converters pose a challenge for power cables, whose internal components provide significant bending resistance and are sensitive to deformation. The behavior and associated design considerations of power cables in these highly dynamic applications make coupled analysis relevant for design. MoorDyn is a lumped-mass mooring dynamics model that is used for floating wind energy simulation (often coupled with OpenFAST) and floating wave energy converter simulation (often coupled with WEC-Sim). Its existing line elasticity formulation considers axial stiffness only. To properly capture the dynamics of power cables, a cable bending stiffness model has been added that approximates cable curvature based on the difference in tangent vectors of adjacent line elements. The resulting bending moment is realized by applying forces on adjacent nodes, leaving the underlying lumped-mass formulation unchanged. The bending stiffness implementation is verified in static conditions against analytical solutions and then in a dynamic power cable scenario in comparison with OrcaFlex. The dynamic scenario uses prescribed motions and includes wave loadings on the cable. Results indicate correct implementation of bending stiffness and show close agreement with OrcaFlex.

50 EE - Wind and Water Power Program - Water (EE-4↗
DOE OSTI2026

Characterizing skyrmion flow phases with principal component analysis

Principal component analysis (PCA) is a powerful method that can identify patterns in large, complex data sets by constructing low-dimensional order parameters from higher-dimensional feature vectors. There are increasing efforts to use space-and-time-dependent PCA to detect transitions in nonequilibrium systems that are difficult to characterize with equilibrium methods. Here, we demonstrate that feature vectors incorporating the position and velocity information of driven skyrmions moving through random disorder permit PCA to resolve different types of disordered skyrmion motion as a function of driving force and the ratio of the Magnus force to the dissipation. Since the Magnus force creates gyroscopic motion and a finite Hall angle, skyrmions can exhibit a greater range of flow phases than what is observed in overdamped driven systems with quenched disorder. We show that in addition to identifying previously known skyrmion flow phases, PCA detects several additional phases, including different types of channel flow, moving fluids, and partially ordered states. Guided by the PCA analysis, we further characterize the disordered flow phases to elucidate the different microscopic dynamics and show that the changes in the PCA-derived order parameters can be connected to features in bulk transport measures, including the transverse and longitudinal velocity-force curves, differential conductivity, topological defect density, and changes in the skyrmion Hall angle as a function of drive. We discuss how asymmetric feature vectors can be used to improve the resolution of the PCA analysis, and how this technique can be extended to find disordered phases in other nonequilibrium systems with time-dependent dynamics.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Orbital Advection with Magnetohydrodynamics and Vector Potential

Orbital advection is a significant bottleneck in disk simulations, and a particularly tricky one when used in connection with magnetohydrodynamics. We have developed an orbital advection algorithm suitable for the induction equation with magnetic potential. The electromotive force is split into advection and shear terms, and we find that we do not need an advective gauge since solving the orbital advection implicitly precludes the shear term from canceling the advection term. We prove and demonstrate the third order in time accuracy of the scheme. The algorithm is also suited to non-magnetic problems. Benchmarked results of (hydrodynamical) planet–disk interaction and of the magnetorotational instability are reproduced. We include detailed descriptions of the construction and selection of stabilizing dissipations (or high-frequency filters) needed to generate practical results. The scheme is self-consistent, accurate, and elegant in its simplicity, making it particularly efficient for straightforward finite-difference methods. As a result of the work, the algorithm is incorporated in the public version of the Pencil Code, where it can be used by the community.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Statistical study of free magnetic energy and flare productivity of solar active regions

Photospheric vector magnetograms from the Helioseismic and Magnetic Imager on board the Solar Dynamic Observatory are utilized as the boundary conditions to extrapolate both nonlinear force-free and potential magnetic fields in solar corona. Based on the extrapolations, we are able to determine the free magnetic energy (FME) stored in active regions (ARs). Over 3000 vector magnetograms in 61 ARs were analyzed. We compare FME with the ARs' flare index (FI) and find that there is a weak correlation (<60%) between FME and FI. FME shows slightly improved flare predictability relative to the total unsigned magnetic flux of ARs in the following two aspects: (1) the flare productivity predicted by FME is higher than that predicted by magnetic flux and (2) the correlation between FI and FME is higher than that between FI and magnetic flux. However, this improvement is not significant enough to make a substantial difference in time-accumulated FI, rather than individual flare, predictions.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Formation of a regular domain structure in TGS–TGS + Cr crystals with a profile impurity distribution

A complex investigation of TGS–TGS + Cr crystals with a profile impurity distribution of chromium ions Cr{sup 3+} has been carried out at the macrolevel (measurement of dielectric properties by the method of nematic liquid crystals) and microlevel (domain structure according to atomic force microscopy data). It is established that periodic doped layers are formed only in individual growth pyramids in the regions where the polarization vector has a nonzero component along the normal to the growth faces rather than throughout the entire crystal volume. The domain configuration at the boundary of growth layers with different impurity compositions has been studied by piezoelectric force microscopy. The static unipolarity of layers with and without chromium impurity is approximately identical, whereas the domain-wall density in doped regions is higher than that in undoped ones by a factor of about 7.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

SUDDEN PHOTOSPHERIC MOTION AND SUNSPOT ROTATION ASSOCIATED WITH THE X2.2 FLARE ON 2011 FEBRUARY 15

The Helioseismic and Magnetic Imager provides 45 s cadence intensity images and 720 s cadence vector magnetograms. These unprecedented high-cadence and high-resolution data give us a unique opportunity to study the change of photospheric flows and sunspot rotations associated with flares. By using the differential affine velocity estimator method and the Fourier local correlation tracking method separately, we calculate velocity and vorticity of photospheric flows in the flaring NOAA AR 11158, and investigate their temporal evolution around the X2.2 flare on 2011 February 15. It is found that the shear flow around the flaring magnetic polarity inversion line exhibits a sudden decrease, and both of the two main sunspots undergo a sudden change in rotational motion during the impulsive phase of the flare. These results are discussed in the context of the Lorentz-force change that was proposed by Hudson et al. and Fisher et al. This mechanism can explain the connections between the rapid and irreversible photospheric vector magnetic field change and the observed short-term motions associated with the flare. In particular, the torque provided by the horizontal Lorentz force change agrees with what is required for the measured angular acceleration.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Protein structural changes on a CubeSat under rocket acceleration profile

Catalyzing life-sustaining reactions, proteins are composed by 20 different amino acids that fold into a compact yet flexible three-dimensional architecture, which dictates what their function(s) might be. Determining the spatial arrangement of the atoms, the protein’s 3D structure, enables key advances in fundamental and applied research. Protein crystallization is a powerful technique to achieve this. Unlike Earth’s crystallization experiments, biomolecular crystallization in space in the absence of gravitational force is actively sought to improve crystal growth techniques. However, the effects of changing gravitational vectors on a protein solution reaching supersaturation remain largely unknown. Here, we have developed a low-cost crystallization cell within a CubeSat payload module to exploit the unique experimental conditions set aboard a sounding rocket. We designed a biaxial gimbal to house the crystallization experiments and take measurements on the protein solution in-flight with a spectrophotometry system. After flight, we used X-ray diffraction analysis to determine that flown protein has a structural rearrangement marked by loss of the protein’s water and sodium in a manner that differs from crystals grown on the ground. We finally show that our gimbal payload module design is a portable experimental setup to take laboratory research investigations into exploratory space flights.

42 ENGINEERING↗
DOE OSTI2015

IMPACT OF PLANETARY GRAVITATION ON HIGH-PRECISION NEUTRAL ATOM MEASUREMENTS

Measurements of energetic neutral atoms (ENAs) have been extremely successful in providing very important information on the physical processes inside and outside of our heliosphere. For instance, recent Interstellar Boundary Explorer (IBEX) observations have provided new insights into the local interstellar environment and improved measurements of the interstellar He temperature, velocity, and direction of the interstellar flow vector. Since particle collisions are rare, and radiation pressure is negligible for these neutrals, gravitational forces mainly determine the trajectories of neutral He atoms. Depending on the distance of an ENA to the source of a gravitational field and its relative speed and direction, this can result in significant deflection and acceleration. In this paper, we investigate the impact of the gravitational effects of Earth, the Moon, and Jupiter on ENA measurements performed in Earth’s orbit. The results show that current analysis of the interstellar neutral parameters by IBEX is not significantly affected by planetary gravitational effects. We further studied the possibility of whether or not the Helium focusing cone of the Sun and Jupiter could be measured by IBEX and whether or not these cones could be used as an independent measure of the temperature of interstellar Helium.

79 ASTRONOMY AND ASTROPHYSICS↗