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DOE OSTI2019

Large-scale quasi-Newton trust-region methods with low-dimensional linear equality constraints

We propose two limited-memory BFGS (L-BFGS) trust-region methods for large-scale optimization with linear equality constraints. Here, the methods are intended for problems where the number of equality constraints is small. By exploiting the structure of the quasi-Newton compact representation, both proposed methods solve the trust-region subproblems nearly exactly, even for large problems. We derive theoretical global convergence results of the proposed algorithms, and compare their numerical effectiveness and performance on a variety of large-scale problems.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

Erratum to: Soft- and reactive landing of ions onto surfaces: concepts and applications

Soft- and reactive landing of mass-selected ions is gaining attention as a promising approach for the precisely-controlled preparation of materials on surfaces that are not amenable to deposition using conventional methods. A broad range of ionization sources and mass filters are available that make ion soft-landing a versatile tool for surface modification using beams of hyperthermal (<100?eV) ions. The ability to select the mass-to-charge ratio of the ion, its kinetic energy and charge state, along with precise control of the size, shape, and position of the ion beam on the deposition target distinguishes ion soft landing from other surface modification techniques. Soft- and reactive landing have been used to prepare interfaces for practical applications as well as precisely-defined model surfaces for fundamental investigations in chemistry, physics, and materials science. For instance, soft- and reactive landing have been applied to study the surface chemistry of ions isolated in the gas-phase, prepare arrays of proteins for high-throughput biological screening, produce novel carbon-based and polymer materials, enrich the secondary structure of peptides and the chirality of organic molecules, immobilize electrochemically-active proteins and organometallics on electrodes, create thin films of complex molecules, and immobilize catalytically active organometallics as well as ligated metal clusters. In addition, soft landing has enabled investigation of the size-dependent behavior of bare metal clusters in the critical subnanometer size regime where chemical and physical properties do not scale predictably with size. The morphology, aggregation, and immobilization of larger bare metal nanoparticles, which are directly relevant to the design of catalysts as well as improved memory and electronic devices, have also been studied using ion soft landing. This review article begins in section 1 with a brief introduction to the existing applications of ion soft- and reactive landing. Section 2 provides an overview of the ionization sources and mass filters that have been used to date for soft landing of mass-selected ions. A discussion of the competing processes that occur during ion deposition as well as the types of ions and surfaces that have been investigated follows in section 3. Section 4 discusses the physical phenomena that occur during and after ion soft landing, including retention and reduction of ionic charge along with factors that impact the efficiency of ion deposition. The influence of soft landing on the secondary structure and biological activity of complex ions is addressed in section 5. Lastly, an overview of the structure and mobility as well as the catalytic, optical, magnetic, and redox properties of bare ionic clusters and nanoparticles deposited onto surfaces is presented in section 6. © 2015 Wiley Periodicals, Inc. Mass Spec Rev 35:439–479, 2016.

Johnson, Grant E.↗

NASA NTRS1994

Combined LAURA-UPS solution procedure for chemically-reacting flows

A new procedure seeks to combine the thin-layer Navier-Stokes solver LAURA with the parabolized Navier-Stokes solver UPS for the aerothermodynamic solution of chemically-reacting air flowfields. The interface protocol is presented and the method is applied to two slender, blunted shapes. Both axisymmetric and three dimensional solutions are included with surface pressure and heat transfer comparisons between the present method and previously published results. The case of Mach 25 flow over an axisymmetric six degree sphere-cone with a noncatalytic wall is considered to 100 nose radii. A stability bound on the marching step size was observed with this case and is attributed to chemistry effects resulting from the noncatalytic wall boundary condition. A second case with Mach 28 flow over a sphere-cone-cylinder-flare configuration is computed at both two and five degree angles of attack with a fully-catalytic wall. Surface pressures are seen to be within five percent with the present method compared to the baseline LAURA solution and heat transfers are within 10 percent. The effect of grid resolution is investigated and the nonequilibrium results are compared with a perfect gas solution, showing that while the surface pressure is relatively unchanged by the inclusion of reacting chemistry the nonequilibrium heating is 25 percent higher. The procedure demonstrates significant, order of magnitude reductions in solution time and required memory for the three dimensional case over an all thin-layer Navier-Stokes solution.

Wood, William A.↗

NASA NTRS2000

First-Generation Jet Propulsion Laboratory "Hockey-Puck" Free-Flying Magnetometers for Distributed In-Situ Multiprobe Measurement of Current Density Filamentation in the Northern Auroral Zone: Enstrophy Mission

The sub-orbital rocket mission was a collaborative project between the University of New Hampshire, Cornell University, and the Jet Propulsion Laboratory (JPL) to study filamentation phenomena in the northern Auroral zone. The Enstrophy mission test flies the JPL Free-Flying Magnetometer (FFM) concept. The FFM technology development task has been funded by NASA develop miniaturized, low-power, integrated "sensorcrafts". JPL's role was to design, integrate, test, and deliver four FFMs for deployment from the sounding rocket, allowing a unique determination of curl-B. This provides a direct measurement of magnetic-field-aligned current density along the rocket trajectory. A miniaturized three-axis fluxgate magnetometer was integrated with a 4-channel 22-bit sigma-delta Analog to Digital Converter (ADC), four temperature sensors, digital control electronics, seven (Li-SOCl2) batteries, two (4 deg x 170 deg field of view) sun-sensors, a fan-shaped-beam laser diode beacon, a (16 MHz) stable Temperature Compensated Crystal Oscillator (TCXO) clock, Radio Frequency (RF) communication subsystem, and an antenna for approximately 15 minutes of operation where data was collected continuously and transmitted in three (3) bursts (approximately 26 seconds each) to ground station antennas at Poker Flat, Alaska. FFMs were stowed within two trays onboard the rocket during the rocket launch and were released simultaneously using the spinning action of the rocket at approximately 300 km altitude (approximately 100 sec. into the flight). FFMs were deployed with spin rate of approximately 17 Hz and approximately 3 m/sec linear velocity with respect to the rocket. For testing purposes while the rocket was in the launch pad and during flight prior to release of FFMs from the rocket, commands (such as "power on", "test", "flight", "power off', and clock "Reset" signal) were transmitted via a infrared Light Emitting Diode to an infrared detector in the FFM. Special attention was paid to low magnetic signature electronic design and choice of materials in packaging. The miniaturized fluxgate magnetometers had a range of 1-60000 nT with 0.1% full-scale linearity. The frequency range of interest for magnetic measurement was 10 mHz - 50 Hz. Digital data from the magnetometer's three axes were placed in a 4MB Static Random Access Memory (SRAM) in data packages (frames) formatted together with time tags and frame ID. After a specified time was elapsed, the data were Viterbi encoded and transmitted at a rate of 100 kbps (BPSK). Each of the four FFMs transmitted at different frequency. These carrier frequencies were in the range of 2200-2300 MHz. The antenna was a single patch on a high dielectric constant substrate covering one end-plate of the hockey-puck-sized unit. The local clocks aboard the FFMs were reset at the start of the mission and stayed synchronized within 3 msec during the mission. Position of each FFM with respect to the rocket is calculated by the knowledge of its release velocity (measured at exit point of the FFM launcher tract) providing an accuracy of 1 m over the maximum range of 3 km. Spatial and temporal nature of observants can be separated to within 3 m in space or 3 msec time interval.

Javadi, H.↗

DOE OSTI2018

Time evolution of intrinsic alignments of galaxies

Intrinsic alignments (IA), correlations between the intrinsic shapes and orientations of galaxies on the sky, are both a significant systematic in weak lensing and a probe of the effect of large-scale structure on galactic structure and angular momentum. In the era of precision cosmology, it is thus especially important to model IA with high accuracy. Efforts to use cosmological perturbation theory to model the dependence of IA on the large-scale structure have thus far been relatively successful; however, extant models do not consistently account for time evolution. In particular, advection of galaxies due to peculiar velocities alters the impact of IA, because galaxy positions when observed are generally different from their positions at the epoch when IA is believed to be set. In this work, we evolve the galaxy IA from the time of galaxy formation to the time at which they are observed, including the effects of this advection, and show how this process naturally leads to a dependence of IA on the velocity shear. We calculate the galaxy-galaxy-IA bispectrum to tree level (in the linear matter density) in terms of the evolved IA coefficients. We then discuss the implications for weak lensing systematics as well as for studies of galaxy formation and evolution. We find that considering advection introduces nonlocality into the bispectrum, and that the degree of nonlocality represents the memory of a galaxy's path from the time of its formation to the time of observation. We discuss how this result can be used to constrain the redshift at which IA is determined and provide Fisher estimation for the relevant measurements using the example of SDSS-BOSS.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2021

Skyrme pseudopotentials at next-to-next-to-leading order: Construction of local densities and first symmetry-breaking calculations

There is an ongoing quest to improve on the spectroscopic quality of nuclear energy density functionals (EDFs) of the Skyrme type through extensions of its traditional form. One direction for such activities is the inclusion of terms of higher order in gradients in the EDF. We report on exploratory symmetry-breaking calculations performed for an extension of the Skyrme EDF that includes central terms with four gradients at next-to-next-to-leading order (N2LO) and for which the high-quality parametrization SN2LO1 has been constructed recently. Up to now, the investigation of such functionals with higher-order terms was limited to infinite matter and spherically symmetric configurations of singly and doubly magic nuclei. We address here nuclei and phenomena that require us to consider axial and nonaxial deformation, both for reflection-symmetric and also reflection-asymmetric shapes, as well as the breaking of time-reversal invariance. Achieving these calculations demanded a number of formal developments. These all resulted from the formulation of the N2LO EDF requiring the introduction of new local densities with additional gradients that are not present in the EDF at NLO. Their choice is not unique, but can differ in the way the gradients are coupled. While designing a numerical implementation of N2LO EDFs in Cartesian three-dimensional coordinate-space representation, we have developed a novel definition and a new unifying notation for normal and pair densities that contain gradients at arbitrary order. Besides having mnemonic advantages, the new notation allows for the easy identification of redundancies and reducibilities in a given set of local densities, and the new definition makes it straightforward to construct densities that automatically adopt the symmetries of the many-body state they are constructed from. The resulting scheme resolves several issues with some of the choices that have been made for local densities in the past, in particular when breaking time-reversal symmetry. Guided by general practical considerations, we propose an alternative form of the N2LO contribution to the Skyrme EDF that is built from a different set of densities. It has exactly the same physics content, but is much more efficient to handle in formal discussions and, compared to the original formulation, leads to a substantial reduction of computational cost and memory requirements in deformed codes. As representative examples for the performance of SN2LO1, we have chosen the ground states of even-even Kr and Nd isotopes, the fission barrier of 240 Pu as well as the superdeformed rotational band of 194 Hg. Overall, for the nuclei and phenomena studied here, the SN2LO1 parametrization does not yet present a systematic improvement over standard NLO parametrizations. This finding calls for improved fit protocols that better discriminate between NLO and N2LO terms and better exploit the unique features of the additional degrees of freedom offered by the latter.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NASA NTRS1990

Minimizing distortion in truss structures via Tabu search

The shape control of large flexible space structures is of great interest to structural designers. A related problem is to seek ways to minimize the need for active controls by careful design and construction of the space structure. A tetrahedral truss structure that is used to support a precision segmented reflector or antenna surface is considered. The structure has a hexagonal platform and is characterized by the number of rings of members in the truss. For simplicity it is assumed that a flat truss geometry exists. Hence, all structural members and ball joints are required to have the same nominal length and diameter, respectively. Inaccuracies in the length of member or diameters of joints may produce unacceptable levels of surface distortion and internal forces. In the case of a truss structure supporting an antenna, surface distortions may cause unacceptable gain loss or pointing errors. The focus is solely on surface distortion, however, internal forces may be treated in a similar manner. To test the Tabu search code for DSQRMS the appropriate influence matrices are used for a flat, two-ring tetrahedral reflector truss generated by Green and Haftka (1989). In this example there are 102 members (NMEMB) and 31 ball joints (NJOINT) of the same nominal length, respectively. Hence, all the members may be interchanged and all the joints may be interchanged. In addition, 19 positions on the surface of the truss (NNODES) were used to measure error influences. After a variety of experiments a set of good parameters was choosen for Tabu search. The sample size at each iteration is 10*NMEMB and the short term memory size is 40. In addition four pruning rules were used to accelerate the search..

Kincaid, Rex K.↗

DOE OSTI2021

iSPECTRON: a simulation interface for linear and nonlinear spectra with ab-initio quantum chemistry software

We introduce iSPECTRON, an open source (under the Educational Community License version 2.0) program that parses data from common quantum chemistry software (NWChem, OpenMolcas, Gaussian, Cobramm, etc.), produces the input files for the simulation of linear and nonlinear spectroscopy of molecules with the Spectron code, and analyzes the spectra with a broad range of tools. Vibronic spectra are expressed in term of the electronic eigenstates, obtained through quantum chemistry computations, and vibrational/bath effects are incorporated in the framework of the displaced harmonic oscillator model, where all required quantities are computed at the Franck-Condon point. The code capabilities are illustrated by simulating linear absorption, transient absorption and two dimensional electronic spectra of the pyrene molecule. Two levels of electronic structure theory, TDDFT (with NWChem) and RASSCF/RASPT2 (with OpenMolcas), are compared where possible. Acknowledgements: F.S., A.N., D.R.N., N.G., S.M, M.G. acknowledge support from the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division under Award Nos. DE-SC0019484, KC-030103172684. The Spectron code was developed with support from the National Science Foundation (Grant CHE- 1953045). This research benefited from computational resources provided by EMSL, a DOE Office of Science User Facility sponsored by the Office of Biological and Environmental Research and located at PNNL. PNNL is operated by Battelle Memorial Institute for the United States Department of Energy under DOE Contract No. DE-AC05-76RL1830.

Segatta, Francesco↗

DOE OSTI2024

Intrinsic and environmental drivers of pairwise cohesion in wild Canis social groups

Animals within social groups respond to costs and benefits of sociality by adjusting the proportion of time they spend in close proximity to other individuals in the group (cohesion). Variation in cohesion between individuals, in turn, shapes important group-level processes such as subgroup formation and fission–fusion dynamics. Although critical to animal sociality, a comprehensive understanding of the factors influencing cohesion remains a gap in our knowledge of cooperative behavior in animals. We tracked 574 individuals from six species within the genus Canis in 15 countries on four continents with GPS telemetry to estimate the time that pairs of individuals within social groups spent in close proximity and test hypotheses regarding drivers of cohesion. Pairs of social canids (Canis spp.) varied widely in the proportion of time they spent together (5%–100%) during seasonal monitoring periods relative to both intrinsic characteristics and environmental conditions. The majority of our data came from three species of wolves (gray wolves, eastern wolves, and red wolves) and coyotes. For these species, cohesion within social groups was greatest between breeding pairs and varied seasonally as the nature of cooperative activities changed relative to annual life history patterns. Across species, wolves were more cohesive than coyotes. For wolves, pairs were less cohesive in larger groups, and when suitable, small prey was present reflecting the constraints of food resources and intragroup competition on social associations. Pair cohesion in wolves declined with increased anthropogenic modification of the landscape and greater climatic variability, underscoring challenges for conserving social top predators in a changing world. We show that pairwise cohesion in social groups varies strongly both within and across Canis species, as individuals respond to changing ecological context defined by resources, competition, and anthropogenic disturbance. Our work highlights that cohesion is a highly plastic component of animal sociality that holds significant promise for elucidating ecological and evolutionary mechanisms underlying cooperative behavior.

59 BASIC BIOLOGICAL SCIENCES↗