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At least 1,063 records · Page 59

Constraining Hamiltonians from chiral effective field theory with neutron-star data

Multi-messenger observations of neutron stars (NSs) and their mergers have placed strong constraints on the dense-matter equation of state (EOS). The EOS, in turn, depends on microscopic nuclear interactions that are described by nuclear Hamiltonians. These Hamiltonians are commonly derived within chiral effective field theory (EFT). Ideally, multi-messenger observations of NSs could be used to directly inform our understanding of EFT interactions, but such a direct inference necessitates millions of model evaluations. This is computationally prohibitive because each evaluation requires us to calculate the EOS from a Hamiltonian by solving the quantum many-body problem with methods such as auxiliary-field diffusion Monte Carlo (AFDMC), which provides very accurate and precise solutions but at a significant computational cost. Additionally, we need to solve the stellar structure equations for each EOS which further slows down each model evaluation by a few seconds. In this work, we combine emulators for AFDMC calculations of neutron matter, built using parametric matrix models, and for the stellar structure equations, built using multilayer perceptron neural networks, with the PyCBC data-analysis framework to enable a direct inference of coupling constants in an EFT Hamiltonian using multi-messenger observations of NSs. We find that astrophysical data can provide informative constraints on two-nucleon couplings despite the high densities probed in NS interiors.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Optimal constraints on local primordial non-Gaussianity from the two-point statistics of large-scale structure

One of the main signatures of primordial non-Gaussianity of the local type is a scale-dependent correction to the bias of large-scale structure tracers such as galaxies or clusters, whose amplitude depends on the bias of the tracers itself. The dominant source of noise in the power spectrum of the tracers is caused by sampling variance on large scales (where the non-Gaussian signal is strongest) and shot noise arising from their discrete nature. Recent work has argued that one can avoid sampling variance by comparing multiple tracers of different bias, and suppress shot noise by optimally weighting halos of different mass. Here we combine these ideas and investigate how well the signatures of non-Gaussian fluctuations in the primordial potential can be extracted from the two-point correlations of halos and dark matter. On the basis of large N-body simulations with local non-Gaussian initial conditions and their halo catalogs we perform a Fisher matrix analysis of the two-point statistics. Compared to the standard analysis, optimal weighting and multiple-tracer techniques applied to halos can yield up to 1 order of magnitude improvements in f{sub NL}-constraints, even if the underlying dark matter density field is not known. In this case one needs to resolve all halos down to 10{sup 10}h{sup -1}M{sub sun} at z=0, while with the dark matter this is already achieved at a mass threshold of 10{sup 12}h{sup -1}M{sub sun}. We compare our numerical results to the halo model and find satisfactory agreement. Forecasting the optimal f{sub NL}-constraints that can be achieved with our methods when applied to existing and future survey data, we find that a survey of 50h{sup -3} Gpc{sup 3} volume resolving all halos down to 10{sup 11}h{sup -1}M{sub sun} at z=1 will be able to obtain {sigma}{sub f{sub N{sub L}}}{approx}1 (68% cl), a factor of {approx}20 improvement over the current limits. Decreasing the minimum mass of resolved halos, increasing the survey volume or obtaining the dark matter maps can further improve these limits, potentially reaching the level of {sigma}{sub f{sub N{sub L}}}{approx}0.1. This precision opens up the possibility to distinguish different types of primordial non-Gaussianity and to probe inflationary physics of the very early Universe.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Optimal control of systems with capacity: Related noises

In the ordinary theory of optimal control (LQR and Kalman filter), the variances of the actuators and the sensors are assumed to be known (not related to the capacities of the devices). This assumption is not true in practice. Generally, a device with greater capacity to exert actuating forces and a sensor capable of sensing greater sensing range will generate noise of greater power spectral density. When the ordinary theory of optimal control is used to estimate the errors of the outputs in such cases it will lead to faulty results, because the capacities of such devices are unknown before the system is designed. The performance of the system designed by the ordinary theory will not be optimal as the variances of the sensors and the actuators are neither known nor constant. The interaction between the control system and structure could be serious because the ordinary method will lead to greater feedback (Kalman gain) matrices. Methods which can optimize the performance of systems when noises of the actuators and the sensors are related to their capacities are developed. These methods will result in smaller feedback (Kalman gain) matrix.

Ruan, Milfang↗

Theoretical Investigation of OCN(-) Charge Transfer Complexes in Condensed Phase Media: Spectroscopic Properties in Amorphous Ice

Density functional theory (DFT) calculations of cyanate (OCN(-)) charge-transfer complexes were performed to model the "XCN" feature observed in interstellar icy grain mantles. OCN(-) charge-transfer complexes were formed from precursor combinations of HNCO or HOCN with either NH3 or H2O. Three different solvation strategies for realistically modeling the ice matrix environment were explored, including (1) continuum solvation, (2) pure DFT cluster calculations, and (3) an ONIOM DFT/PM3 cluster calculation. The model complexes were evaluated by their ability to reproduce seven spectroscopic measurements associated with XCN: the band origin of the OCN(-) asymmetric stretching mode, shifts in that frequency due to isotopic substitutions of C, N, O, and H, plus two weak features. The continuum solvent field method produced results consistent with some of the experimental data but failed to account for other behavior due to its limited capacity to describe molecular interactions with solvent. DFT cluster calculations successfully reproduced the available spectroscopic measurements very well. In particular, the deuterium shift showed excellent agreement in complexes where OCN(-) was fully solvated. Detailed studies of representative complexes including from two to twelve water molecules allowed the exploration of various possible solvation structures and provided insights into solvation trends. Moreover, complexes arising from cyanic or isocyanic acid in pure water suggested an alternative mechanism for the formation of OCN(-) charge-transfer complexes without the need for a strong base such as NH3 to be present. An extended ONIOM (B3LYP/PM3) cluster calculation was also performed to assess the impact of a more realistic environment on HNCO dissociation in pure water.

Park, Jin-Young↗

Local field and radiative relaxation rate in a dielectric medium

The effect of macroscopic parameters of a substance on the optical characteristics of impurity particles is investigated. A generalized control equation is derived for two-level emitters forming an ensemble of optical centers in a transparent dielectric medium. In this equation, the effective values of the acting pump field and the radiative relaxation rate of an optical center are taken into account. The formalism developed here is a completely microscopic approach based on the chain of the Bogoliubov-Born-Green-Kirkwood-Yvon equations for reduced density matrices and correlation operators for material particles and modes of a quantized radiation field. The method used here makes it possible to take into account the effects of individual and collective behavior of emitters, which are associated with the presence of an intermediate medium, consistently without using phenomenological procedures. It is shown that the resultant analytic expression for the effective lifetime of the excited state of an optical center conforms with experimental data.

36 MATERIALS SCIENCE↗

Hadron spectroscopy of pseudoscalar and vector meson photoproduction using linearly polarised photons at CLAS

The field of hadron spectroscopy is informed by experiments which study excited states of the nucleon by detecting the decay products following excitation with a hadronic, leptonic or electromagnetic probe. Experiments using a polarised beam of photons provide an important contribution to the world data. This thesis describes the analysis of data from one such experiment, the CEBAF Large Acceptance Spectrometer at Jefferson Laboratory, Virginia, USA. In the experiment, an incident beam of electrons passes through a diamond radiator producing a linearly polarised photon beam of energy from 1.1 to 2.1 GeV on a liquid hydrogen target. The analysis method and results for two reaction channels are presented. In the first analysis, the polarisation observables {?, P, T, Ox, Oz} for the reaction ??? p ? K0 S ?+ are extracted simultaneously using likelihood sampling with Markov-Chain Monte-Carlo. The results are presented as angular distributions (cos ?K0S) for bins in photon energy E? for a total of 21 bins. The values extracted for T , Ox and Oz are a first measurement of these quantities for this reaction and the beam asymmetry (?) measurement supplements the one previous measurement for this quantity and extends the energy range over which it has been extracted. The measurement of the recoil polarisation, P, is consistent with previous measurements. In a second analysis, the spin density matrix elements (SDMEs) for ? p ? p ? are extracted using similar analysis techniques. The results are presented as angular distributions (cos ?? ) for bins in photon energy E? for a total of 24 bins. This work is the first to extract all nine SDMEs for the full angular range of the ? meson production. A comparison is made to the predictions of the Vector Meson Dominance (VMD) model and the results provide evidence for contributing processes other than VMD, particularly at more backward angles of the ? meson production. The data also indicate non-helicity conserving process in both the s-channel and the t-channel. The results from the first analysis have been passed to the Juelich-Bonn theory group and the effect of including the new data within their dynamical coupled channel model is described. Several nucleon resonances are affected and the impact on the pole positions, widths and photon decay amplitudes of the affected resonances is described.

Clark, Louise↗

The role of tungsten phases formation during tungsten metal powder consolidation by FAST: Implications for high-temperature applications

Highlights: • Lowering the sintering temperature of W to 2173 K by using FAST. • Application of electron microscopy for microstructure characterisation. • W{sub 2}C shell formation due to C difussion from graphite tooling. • Identification of co-formed secondary phase, WO{sub 2}. • Influence of WO{sub 2} on high-thermal applications. - Abstract: Tungsten is a candidate material for the demonstration fusion power plant DEMO. To ensure high density and structural stability, Field-Assisted Sintering Technique (FAST) is proposed as a consolidation method. This study discusses the formation of phases during sintering of tungsten by the FAST. Scanning electron microscopy, X-ray diffraction and transmission electron microscopy were used to evaluate the microstructure in tungsten-based materials. The results of microscopic examinations revealed the in-situ formation of tungsten oxide and a formation of tungsten carbide shell around tungsten core. Tungsten carbide-rich shell is formed due to the carbon diffusion from the graphite die used in the FAST into tungsten at high temperatures. In contrast to easy removal of tungsten carbide shell by mechanical grinding, the formation of tungsten oxide in the W-matrix can influence the performance of such material when used as plasma-facing material in the fusion reactor. High-temperature experiments at 1873 K showed that tungsten-oxide phase starts to decompose, which results in material degradation and formation of voids and surface blisters.

36 MATERIALS SCIENCE↗

Spectral diagnostics based on Doppler-broadened H{sub α} line shape in a single element of a matrix source

The study is on optical emission spectroscopy diagnostics of a single element of a matrix source of negative hydrogen ions. The method developed for description of the hydrogen atoms behaviour is based on analysis of the Balmer H{sub α} line profile, and it can be readily applied to various low pressure hydrogen discharges. The present observations reveal the existence of thermal as well as of non-thermal fast hydrogen atoms in the discharge. For processing of the experimental data a line shape model, which accounts for details of the plasma kinetics and the fine structure of the Balmer lines is developed. The fit of this model to the recorded at different experimental conditions line shapes results in the temperature of the thermal atoms, the mean energy of the fast atoms, the ratio between the densities of these two group of atoms and the relative populations of the fine structure components of the n = 3 hydrogen state. The present study indicates that the reactions leading to production of fast atoms and the process of energy exchange between thermal and fast atoms may be important for the correct modeling of the plasma kinetics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Performance of multi level error correction in binary holographic memory

At the Optical Computing Lab in the Jet Propulsion Laboratory (JPL) a binary holographic data storage system was designed and tested with methods of recording and retrieving the binary information. Levels of error correction were introduced to the system including pixel averaging, thresholding, and parity checks. Errors were artificially introduced into the binary holographic data storage system and were monitored as a function of the defect area fraction, which showed a strong influence on data integrity. Average area fractions exceeding one quarter of the bit area caused unrecoverable errors. Efficient use of the available data density was discussed. .

data storage↗

Consolidation of cubic and hexagonal boron nitride composites

When we Consolidate cubic boron nitride (cBN) it typically requires either a matrix of metal bearing materials that are undesirable for certain applications, or very high pressures within the cBN phase stability field that are prohibitive to manufacturing size and cost. We present new methodology for consolidating high stiffness cBN composites within a hexagonal boron nitride (hBN) matrix (15–25 vol%) with the aid of a binder phase (0–6 vol%) at moderate pressures (0.5–1.0 GPa) and temperatures (900–1300 °C). The composites are demonstrated to be highly tailorable with a range of compositions and resulting physical/mechanical properties. Ultrasonic measurements indicate that in some cases these composites have elastic mechanical properties that exceed those of the highest strength steel alloys. Moreover, two methods were identified to prevent phase transformation of the metastable cBN phase into hBN during consolidation: 1. removal of hydrocarbons, and 2. increased cBN particle size. Lithium tetraborate worked better as a binder than boron oxide, aiding consolidation without enhancing cBN to hBN phase transformation kinetics. These powder mixtures consolidated within error of their full theoretical mass densities at 1 GPa, and had only slightly lower densities at 0.5 GPa. This shows potential for consolidation of these composites into larger parts, in a variety of shapes, at even lower pressures using more conventional manufacturing methods, such as hot-pressing.

36 MATERIALS SCIENCE↗

A new color correlation method applied to XRF Al/Si ratios and other lunar remote sensing data

Orbital X-ray fluorescence Al/Si intensity ratios, corrected for variations in solar activity, are correlated with normal albedo, elevation measurements from laser altimetry data, and gamma ray data in the 2.75-8.60 MeV range. Each of these data sets is placed into a digital array consisting of 1/4 deg latitude by 1/4 deg longitude pixels. Information relative to the correlation of Al/Si ratios with each of the other data sets is presented in the following forms: (1) histograms are given for each data set to show the frequency distribution within the areas of common coverage; (2) density plots are produced from the plot of a two-dimensional array consisting of the Al/Si ratio vs the other parameter value for each pixel; and (3) color correlation maps are produced by placing the two-dimensional array into a 3 x 3 matrix consisting of nine equal subarrays containing an equal number of data points.

Clark, P. E.↗

High-Performance MnBi Alloy Prepared Using Profiled Heat Treatment

The profiled heat treatment (PHT) method has been used to synthesize MnBi alloys with high-purity low-temperature phase (LTP). In the PHT method, the arc-melted MnBi alloy was remelted then slowly cooled by a pseudo-equilibrium solidification process to promote the formation of LTP phase. The PHT-treated MnBi alloys had an LTP phase up to 94 wt.% and a magnetization of 73 emu/g under a field of 9 T. Scanning electron microscopy showed that there exist some micrometer-sized Mn-rich inclusions in the LTP matrix of the PHT MnBi alloy. The PHT MnBi alloys were crushed into powders with an average size of ~3 μm by low-energy ball milling. These MnBi powders were aligned in an 18 kOe field and warm compacted into a bulk magnet at 300 °C for 30 min. The magnet had a density of 8.2 g/cm3 and magnetic properties of Ms = 6.7 kG, Mr = 5.3 kGs, i Hc = 5 kOe, and (BH)max = 6.1 MGOe

MnBi↗

Direct Feed High-Level Waste APPS Model Glass Testing (DFHLW APPS) Matrix

This report summarizes the data collected during the batching and melting of the Direct Feed High-Level Waste APPS Model Glass Matrix (DFHLW APPS) to serve as a quality-assured validation of the Aspen Process Performance Simulation (APPS) formulation method. Of 15 glasses tested, 12 satisfied all target property constraints. Two glasses, APPS-05 and -06, formed nepheline on canister centerline cooling heat-treatment and failed the Product Consistency Test response limits. Glass APPS-07-2 formed unacceptably high concentrations of crystals (primarily Na3Nd(PO4)2) when heat treated at 950 °C. All other glasses were found to be satisfactory. The measured property values were compared to predicted values from a set of current models. In many cases the current models were found to be inadequate for design of DFHLW glasses. These models are being adjusted to correct for mispredictions. Other models, e.g., density, toxicity characteristic leaching procedure, and sulfur solubility, are adequate for formulation of DFHLW glasses.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Efficient Langevin dynamics for “noisy” forces

Efficient Boltzmann-sampling using first-principles methods is challenging for extended systems due to the steep scaling of electronic structure methods with the system size. Additionally, stochastic approaches provide a gentler system-size dependency at the cost of introducing “noisy” forces, which could limit the efficiency of the sampling. When the forces are deterministic, the first-order Langevin dynamics (FOLD) offers efficient sampling by combining a well-chosen preconditioning matrix S with a time-step-bias-mitigating propagator [G. Mazzola and S. Sorella, Phys. Rev. Lett. 118, 015703 (2017)]. However, when forces are noisy, S is set equal to the force-covariance matrix, a procedure that severely limits the efficiency and the stability of the sampling. Here, we develop a new, general, optimal, and stable sampling approach for FOLD under noisy forces. We apply it for silicon nanocrystals treated with stochastic density functional theory and show efficiency improvements by an order-of-magnitude.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Too big, too small, or just right? A benchmark assessment of density functional theory for predicting the spatial extent of the electron density of small chemical systems

Multipole moments are the first-order responses of the energy to spatial derivatives of the electric field strength. The quality of density functional theory prediction of molecular multipole moments thus characterizes errors in modeling the electron density itself, as well as the performance in describing molecules interacting with external electric fields. However, only the lowest non-zero moment is translationally invariant, making the higher-order moments origin-dependent. Therefore, instead of using the 3 × 3 quadrupole moment matrix, we utilize the translationally invariant 3 × 3 matrix of second cumulants (or spatial variances) of the electron density as the quantity of interest (denoted by K). The principal components of K are the square of the spatial extent of the electron density along each axis. A benchmark dataset of the principal components of K for 100 small molecules at the coupled cluster singles and doubles with perturbative triples at the complete basis set limit is developed, resulting in 213 independent K components. The performance of 47 popular and recent density functionals is assessed against this Var213 dataset. Several functionals, especially double hybrids, and also SCAN and SCAN0 predict reliable second cumulants, although some modern, empirically parameterized functionals yield more disappointing performance. The H, Li, and Be atoms, in particular, are challenging for nearly all methods, indicating that future functional development could benefit from the inclusion of their density information in training or testing protocols.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

SU-D-204-01: Dual-Energy Calibration for Breast Density Measurement Using Spectral Mammography

Purpose: To investigate the feasibility of minimizing the systematic errors in dual-energy breast density quantification induced by the use of tissue-equivalent plastic phantoms as the calibration basis materials. Methods: Dual-energy calibration using tissue-equivalent plastic phantoms was performed on a spectral mammography system based on scanning multi-slit Si strip photon-counting detectors. The plastic phantom calibration used plastic water and adipose-equivalent phantoms as the basis materials, which have different x-ray attenuation properties compared to water and lipid in actual breast tissue. Two methods were used to convert the dual-energy decomposition measurements in plastic phantom thicknesses into true water and lipid basis. The first method was based entirely on the theoretical x-ray attenuation coefficients of the investigated materials in the mammographic energy range. The conversion matrix was determined from least-squares fitting of the target material using the reported attenuation coefficients of water and lipid. The second method was developed based on experimental calibrations, which measured the low-and high-energy signals of pure water and lipid of known thicknesses. A non-linear rational function was used to correlate the decomposed thicknesses to the known values, so that the conversion coefficients can be determined. Both methods were validated using independent measurements of water and lipid mixture phantoms. The correlation of the dual-energy decomposition measurements and the known values were studied with linear regression analysis. Results: There was an excellent linear correlation between the converted water thicknesses and the known values. The slopes of the linear fits were determined to be 0.63 and 1.03 for the simulation and experimental results, respectively. The non-linear fitting in the experimental approach reduced the root-mean-square (RMS) errors from approximately 3.4 mm to 1.5 mm. Conclusion: The results suggested that conversion of the dual-energy measurements into water and lipid thicknesses minimized the systematic errors in tissue decomposition studies.

60 APPLIED LIFE SCIENCES↗

An approximate Kalman filter for ocean data assimilation: An example with an idealized Gulf Stream model

A practical method of data assimilation for use with large, nonlinear, ocean general circulation models is explored. A Kalman filter based on approximation of the state error covariance matrix is presented, employing a reduction of the effective model dimension, the error's asymptotic steady state limit, and a time-invariant linearization of the dynamic model for the error integration. The approximations lead to dramatic computational savings in applying estimation theory to large complex systems. We examine the utility of the approximate filter in assimilating different measurement types using a twin experiment of an idealized Gulf Stream. A nonlinear primitive equation model of an unstable east-west jet is studied with a state dimension exceeding 170,000 elements. Assimilation of various pseudomeasurements are examined, including velocity, density, and volume transport at localized arrays and realistic distributions of satellite altimetry and acoustic tomography observations. Results are compared in terms of their effects on the accuracies of the estimation. The approximate filter is shown to outperform an empirical nudging scheme used in a previous study. The examples demonstrate that useful approximate estimation errors can be computed in a practical manner for general circulation models.

Fukumori, Ichiro↗

DMRG on Top of Plane-Wave Kohn–Sham Orbitals: A Case Study of Defected Boron Nitride

In this paper, we analyze the numerical aspects of the inherent multi reference density matrix renormalization group (DMRG) calculations on top of the periodic Kohn-Sham density functional theory using the complete active space approach. The potential of the framework is illustrated by studying hexagonal boron nitride nanoflakes embedding a charged single boron vacancy point defect by revealing a vertical energy spectrum with a prominent multireference character. We investigate the consistency of the DMRG energy spectrum from the perspective of sample size, basis size, and active space selection protocol. Results obtained from standard quantum chemical atom-centered basis calculations and plane-wave based counterparts show excellent agreement. Furthermore, we also discuss the spectrum of the periodic sheet which is in good agreement with extrapolated data of finite clusters. These results pave the way toward applying the DMRG method in extended correlated solid-state systems, such as point defect qubit in wide band gap semiconductors.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗