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DOE OSTI2025

Simulating large one-dimensional neutral-atom quantum systems

While abstract models of quantum computation assume a closed system of two-level states, practical quantum devices inevitably couple to the environment in some way, creating sources of noise. Understanding the tolerance to noise of specific quantum algorithms run on specific devices is important for determining the feasibility of quantum computing in the current noisy intermediate-scale quantum era. Of particular interest is understanding the noise sensitivity of these devices as more qubits are added to the system. Classical simulations are a useful tool to understand the effects of this noise, but direct classical simulations of open quantum systems are burdened by an exponentially growing cost in the number of qubits and a large local Hilbert space dimension. For onedimensional, shallow circuits, using tensor networks can replace this exponential cost with a linear one and simulate far wider systems than what would normally be available. In this paper, we describe a tensor network simulation of a neutral atom quantum system under the presence of noise, while introducing a purity-preserving truncation technique that compromises between the simplicity of the matrix product state and the positivity of the matrix product density operator. We apply this simulation to a near-optimized iteration of the quantum approximate optimization algorithm on a transverse field Ising model in order to investigate the influence of large system sizes on the performance of the algorithm. We find that while circuits with a large number of qubits fail more often under noise that depletes the qubit population, their outputs on a successful measurement are just as robust under Rydberg atom dissipation or qubit dephasing as smaller systems. However, such circuits might not perform as well under coherent multiqubit errors such as Rydberg atom crosstalk. We also find that the optimized parameters are especially robust to noise, suggesting that a noisier quantum system can be used to find the optimal parameters before switching to a cleaner system for measurements of observables.

Allen, James↗

DOE OSTI2020

Performance of High Stopping Power Bismuth-Loaded Plastic Scintillators for Radiation Portal Monitors

Plastic scintillators are widely used in radiation portal monitors because of their low cost and availability in large sizes. However, due to their low density and low effective atomic number (Z), they offer low intrinsic efficiency and little spectroscopic information. The addition of high-Z constituents to these plastics can greatly increase both their total stopping power and the amount of photoelectric absorption, leading to full-energy deposition and thus useful gamma spectra. Herein, we present the performance of the latest formulation of Bi-loaded plastic scintillators showing their useful spectroscopic information up to relatively high energy (~1 MeV) due to their high stopping power compared to the current commercially available plastics. These Bi-loaded plastics use 20 weight percent (wt%) Bi-pivalate (8 wt% elemental Bi) dissolved in polyvinyltoluene (PVT) matrix and conventional fast fluors (~10 ns decay time). These Bi-loaded plastics achieve up to approximately 6000 photons/MeV and have been produced in sizes up to 17 in 3 . The performance of these Bi-loaded plastics is also demonstrated in the existing portal monitor hardware (Rapiscan Model TSA Trainer 770) showing the possibility to provide improved sensitivity as a drop-in replacement with continued scale-up.

42 ENGINEERING↗

DOE OSTI2022

Space-Time Block Preconditioning for Incompressible Flow

Parallel-in-time methods have become increasingly popular in the simulation of time-dependent numerical PDEs, allowing for the efficient use of additional message passing interface processes when spatial parallelism saturates. Most methods treat the solution and parallelism in space and time separately. In contrast, all-at-once methods solve the full space-time system directly, largely treating time as simply another spatial dimension. All-at-once methods offer a number of benefits over separate treatment of space and time, most notably significantly increased parallelism and faster time to solution (when applicable). However, the development of fast, scalable all-at-once methods has largely been limited to time-dependent (advection-)diffusion problems. This paper introduces the concept of space-time block preconditioning for the all-at-once solution of incompressible flow. By extending well-known concepts of spatial block preconditioning to the space-time setting, we develop a block preconditioner whose application requires the solution of a space-time (advection-)diffusion equation in the velocity block, coupled with a pressure Schur complement approximation consisting of independent spatial solves at each time-step, and a space-time matrix-vector multiplication. The new method is tested on four classical models in incompressible flow. Finally, the results indicate perfect scalability in refinement of spatial and temporal mesh spacing, perfect scalability in nonlinear Picard iteration count when applied to a nonlinear Navier--Stokes problem, and minimal overhead in terms of number of preconditioner applications compared with sequential time-stepping.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Cyber-Resilient Frequency Control of Power Grids with Energy Storage Systems

The integration of synchronous generators and energy storage systems operated through communication networks introduces new challenges and vulnerabilities to the electric grid, where cyber attacks can corrupt sensor measurements or control inputs and interrupt functions such as frequency regulation. This paper proposes a defense methodology for the design of resilient operating constraints imposed on each generation and storage unit in order to prevent any attack sequence from driving the system's frequency to unsafe conditions. The resilient operating constraints are found by using ellipsoidal approximations of the reachable set of the power system, leading to a convex optimization problem with linear matrix inequalities. Numerical results in a single-area power system with synchronous generation and energy storage demonstrate how the resilient constraints provide security guarantees against any type of attack affecting frequency measurements or controller setpoints.

24 POWER TRANSMISSION AND DISTRIBUTION↗

NASA NTRS1986

Heating distribution comparison between asymmetric and symmetric blunt cones

An experiment was performed to compare the heating distribution between symmetric and asymmetric large-angle blunt cones, with cone angles of 100, 120, and 140 deg. These hot-wall data were obtained from models made from typical thermal protection insulation for proposed aeroassisted orbital transfer vehicles. Experimental data are compared with predictions using a boundary-layer integral matrix procedure with kinetics to determine how well the heating distribution over an asymmetric cone could be approximated using axisymmetric solutions for a cone and spherical segment. In addition, a relationship between the stagnation-point heat-transfer rate and the bow-shock standoff distance for these cones is discussed. The heat-distribution data from the symmetric and asymmetric cones were very similar. Numerical results compared well with the measured wall temperatures at the stagnation point but slightly underpredicted them over the conical portion of the models.

Stewart, D. A.↗

NASA NTRS1989

1200 to 1400 K slow strain rate compressive behavior of small grain size NiAl/Ni2AlTi alloys and NiAl/Ni2AlTi-TiB2 composites

In order to impart ductility into NiAl-Ni2AlTi alloys, small grain size single (Ni-45Al-5Ti) and two (Ni-40Al-10Ti) phase intermetallics are fabricated by a process which yields fine microstructures in NiAl. The results of a study of elevated temperature compressive properties of two small grain size NiAl-Ni2AlTi alloys are then described. In addition, the behavior of the Ti-modified nickel aluminides with 20 vol pct TiB2 particles of approximately 1 micron in diameter is also investigated, since these compositions have the potential for being the matrix material in high temperature particulate-strengthened composites.

Whittenberger, J. Daniel↗

NASA NTRS1991

An efficient solution technique for shockwave-boundary layer interactions with flow separation and slot suction effects

An efficient method for computing two-dimensional compressible Navier-Stokes flow fields is presented. The solution algorithm is a fully-implicit approximate factorization technique based on an unsymmetric line Gauss-Seidel splitting of the equation system Jacobian matrix. Convergence characteristics are improved by the addition of acceleration techniques based on Shamanskii's method for nonlinear equations and Broyden's quasi-Newton update. Characteristic-based differencing of the equations is provided by means of Van Leer's flux vector splitting. In this investigation, emphasis is placed on the fast and accurate computation of shock-wave-boundary layer interactions with and without slot suction effects. In the latter context, a set of numerical boundary conditions for simulating the transpiration flow in an open slot is devised. Both laminar and turbulent cases are considered, with turbulent closure provided by a modified Cebeci-Smith algebraic model. Comparisons with computational and experimental data sets are presented for a variety of interactions, and a fully-coupled simulation of a plenum chamber/inlet flowfield with shock interaction and suction is also shown and discussed.

Edwards, Jack R.↗

NASA NTRS1993

Investigation of a geodesy coexperiment to the Gravity Probe B relativity gyroscope program

Geodesy is the science of measuring the gravitational field of and positions on the Earth. Estimation of the gravitational field via gravitation gradiometry, the measurement of variations in the direction and magnitude of gravitation with respect to position, is this dissertation's focus. Gravity Probe B (GP-B) is a Stanford satellite experiment in gravitational physics. GP-B will measure the precession the rotating Earth causes on the space time around it by observing the precessions of four gyroscopes in a circular, polar, drag-free orbit at 650 km altitude. The gyroscopes are nearly perfect niobium-coated spheres of quartz, operating at 1.8 K to permit observations with extremely low thermal noise. The permissible gyroscope drift rate is miniscule, so the torques on the gyros must be tiny. A drag-free control system, by canceling accelerations caused by nongravitational forces, minimizes the support forces and hence torques. The GP-B system offers two main possibilities for geodesy. One is as a drag-free satellite to be used in trajectory-based estimates of the Earth's gravity field. We described calculations involving that approach in our previous reports, including comparison of laser only, GPS only, and combined tracking and a preliminary estimate of the possibility of estimating relativistic effects on the orbit. The second possibility is gradiometry. This technique has received a more cursory examination in previous reports, so we concentrate on it here. We explore the feasibility of using the residual suspension forces centering the GP-B gyros as gradiometer signals for geodesy. The objective of this work is a statistical prediction of the formal uncertainty in an estimate of the Earth's gravitation field using data from GP-B. We perform an instrument analysis and apply two mathematical techniques to predict uncertainty. One is an analytical approach using a flat-Earth approximation to predict geopotential information quality as a function of spatial wavelength. The second estimates the covariance matrix arising in a least-squares estimate of a spherical harmonic representation of the geopotential using GP-B gradiometer data. The results show that the GP-B data set can be used to create a consistent estimate of the geopotential up to spherical harmonic degree and order 60. The formal uncertainty of all coefficients between degrees 5 and 50 is reduced by factors of up to 30 over current satellite-only estimates and up to 7 over estimates which include surface data. The primary conclusion resulting from this study is that the gravitation gradiometer geodesy coexperiment to GP-B is both feasible and attractive.

Everitt, C. W. F.↗

NASA NTRS1993

Heterogeneous plagioclase compositions in the Maralinga CK4 chondrite

One of the characteristic features of CK chondrites is the wide compositional range displayed by feldspar grains in matrix relative to the narrow range of compositions exhibited by the highly equilibrated olivines and pyroxenes. Recently, it was suggested that these heterogeneous feldspar compositions may have been strongly influenced by shock metamorphisms. It is shown that the apparent range of feldspar compositions in Maralinga probably results from annealing during parent body thermal metamorphism rather than shock. The majority of matrix feldspars in Maralinga are typically 50 microns in size and are compositionally zoned, with oligoclase cores (approximately An40) and bytownite rims (approximately An80). The contact between core and rim is sharp and abrupt and is readily observed in backscattered scanning electron microscopy (SEM) images.

Keller, Lindsay P.↗

NASA NTRS1993

Melt rock components in KREEPy breccia 15205: Petrography and mineral chemistry of KREEP basalts and quartz-normative mare basalts

Many current models for the origin of lunar highland rocks feature as an essential component the assimilation of KREEPy material by primitive magmas parental to the Mg-rich suite and alkali suite plutonic rocks. Similar models have also been proposed for the origin of various mare basalt suites. However, any model which considers assimilation of KREEP an important petrologic process must sooner-or-later deal with the question: what is KREEP? Because pristine KREEP basalts are rare, and most known samples are small (e.g., 15382/15386), the geochemical variability of KREEP basalts is poorly known. Other KREEP compositions which are commonly used in these models include the hypothetical 'high-K KREEP' component of Warren and Wasson, which is derived from Apollo 14 soil data, and the 'superKREEP' quartz-monzodiorite 15405. Lunar breccia 15205 is a polymict regolith breccia that consists of approximately 20% KREEP basalt clasts and 20% quartz-normative basalt clasts in a KREEP-rich matrix. Bulk rock mixing calculations show that this sample comprises about 84% KREEP. The clasts range up to 1 cm in size, but most are considerably smaller. The primary aim is to characterize pristine KREEP basalts petrographically, to establish the range in chemical compositions of KREEP basalts, and to test models that were proposed for their origin. In addition, we may be able to extend the compositional range recognized in the quartz-normative basalt suite and cast some light on its origin as well. Preliminary whole rock geochemical data on the KREEP basalts are presented in a companion paper by M.M. Lindstrom and co-workers. Concentration is on petrography and mineral chemistry of these clasts, and the implications these data have for the origin of the different melt rock suites.

Shervais, John W.↗

NASA NTRS2013

Observation of Intralaminar Cracking in the Edge Crack Torsion Specimen

The edge crack torsion (ECT) test is evaluated to determine its suitability for measuring fracture toughness associated with mode III delamination growth onset. A series of ECT specimens with preimplanted inserts with different lengths is tested and examined using nondestructive and destructive techniques. Ultrasonic inspection of all tested specimens reveals that delamination growth occurs at one interface ply beneath the intended midplane interface. Sectioning and optical microscopy suggest that the observed delamination growth results from coalescence of angled intralaminar matrix cracks that form and extend across the midplane plies. The relative orientation of these cracks is approximately 45 deg with respect to the midplane, suggesting their formation is caused by resolved principal tensile stresses arising due to the global mode-III shear loading. Examination of ECT specimens tested to loads below the level corresponding to delamination growth onset reveals that initiation of intralaminar cracking approximately coincides with the onset of nonlinearity in the specimen's force-displacement response. The existence of intralaminar cracking prior to delamination growth onset and the resulting delamination extension at an unintended interface render the ECT test, in its current form, unsuitable for characterization of mode III delamination growth onset. The broader implications of the mechanisms observed in this study are also discussed with respect to the current understanding of shear-driven delamination in tape-laminate composites.

Czabaj, Michael W.↗

NASA NTRS2013

Algorithm Development for Predicting Biodiversity Based on Phytoplankton Absorption

Ocean color remote sensing has provided the scientific community with unprecedented global coverage of chlorophyll a, an indicator of phytoplankton biomass. Together, satellite-derived chlorophyll a and knowledge of Phytoplankton Functional Types (PFTs) will improve our limited understanding of marine ecosystem responses to physiochemical climate drivers involved in carbon cycle dynamics and linkages. Using cruise data from the Gulf of Maine and the Middle Atlantic Bight (N 269 pairs of HPLC and phytoplankton absorption samples), two modeling approaches were utilized to predict phytoplankton absorption and pigments. Algorithm I predicts the chlorophyll-specific absorption coefficient (a*(sub ph) (m(exp 2) mg chl a(exp - 1)) using inputs of temperature, light, and chlorophyll a. Modeled r(exp 2) values (400700 nm) ranged from 0.79 to 0.99 when compared to in situ observations with approximately 25 percent lower r(exp 2) values in the UV region. Algorithm II-a utilizes matrix inversion analysis to predict a(sub ph)(m(exp -1), 400700 nm) and r(exp 2) values ranged from 0.89 to 0.99. The prediction of phytoplankton pigments with Algorithm II-b produced r(exp 2) values that ranged from 0.40 to 0.93. When used in combination, Algorithm I, and Algorithm II-a are able to use satellite products of SST, PAR, and chlorophyll a (Algorithm I) to predict pigment concentrations and ratios to describe the phytoplankton community. The results of this study demonstrate that the spatial variation in modeled pigment ratios differ significantly from the 10-year SeaWiFS average chlorophyll a data set. Contiguous observations of chlorophyll a and phytoplankton biodiversity will elucidate ecosystem responses with unprecedented complexity.

phytoplankton↗

DOE OSTI2022

Novel Solver Algorithms for Nearly Singular Linear Systems Arising in Combustion Modelling

Direct Numerical Simulations of realistic combustion devices are extremely challenging due to the wide separation of scales in the simulation, for example an internal combustion (IC) engine chamber, and the flame thickness of a high-pressure flame. The PeleLMeX solver uses adaptive mesh refinement (AMR) to evolve multi-species reacting flows in the low Mach number limit at the Exascale and relies on an embedded boundary (EB) approach to represent complex geometries. In that framework, the EB geometries often give rise to very small cut-cells along the boundary, which translate into extreme ill-conditioning of the pressure-projection, with eigenvalues that span 15-16 orders of magnitude. In this talk, we focus on the case of a typical IC piston bowl geometry for which we present on a novel approach towards solving these nearly singular linear systems with ILU-based, C-AMG smoothers on massively parallel architectures. In particular, we use scaling and equilibration algorithms to handle the non-normality of the upper triangular factors. This enables us to approximate the highly sequential triangular solve algorithm, embedded in the AMG smoothing-solve phase, with Jacobi iterations. This approximation can be written as a convergent Neumann series whose terms are composed of highly parallel sparse matrix vector multiplications. The result is an algorithm that substantially decreases setup and solve time, compared to state-of-the-art, for these challenging linear systems.

combustion modelling↗

NASA NTRS1981

New approach to the solution of large, full matrix equations

A new approach to the solution of matrix equations resulting from integral equations is presented and applied to the solution of two-dimensional Neumann problems describing the inviscid, incompressible flow past an airfoil. The problem is reformulated in terms of a preselected set of mode functions giving an equivalent matrix equation to be solved for the mode-function expansion coefficients. Because of the inherent smoothness of the original problem, the coefficient problem can be solved approximately without significantly affecting the accuracy of the final solution. Very promising two-dimensional results are obtained and the extension of the method to three-dimensional problems is investigated. On the basis of these results it is shown that the computing time for the matrix solution for a large three-dimensional panel method calculation could be reduced by an order of magnitude compared with that required for a direct solution.

Clark, R. W.↗

DOE OSTI2023

Even spheres as joint spectra of matrix models

The Clifford spectrum is a form of joint spectrum for noncommuting matrices. This theory has been applied in photonics, condensed matter and string theory. In applications, the Clifford spectrum can be efficiently approximated using numerical methods, but this only is possible in low dimensional example. In this paper we examine the higher-dimensional spheres that can arise from theoretical examples. We also describe a constructive method to generate five real symmetric almost commuting matrices that have a K-theoretical obstruction to being close to commuting matrices. For this, we look to matrix models of topological electric circuits.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Benchmarks and results of the two-band Hubbard model from the Gutzwiller conjugate gradient minimization theory

Ground-state properties, such as energies and double occupancies, of a one-dimensional two-band Hubbard model are calculated using a first-principles Gutzwiller conjugate gradient minimization theory. The favorable agreement with the results from the density matrix renormalization group theory demonstrates the accuracy of our method. A rotationally invariant approach is further incorporated into the method to greatly reduce the computational complexity with a speedup of approximately 50 times. Moreover, we investigate the Mott transition between a metal and a Mott insulator by evaluating the charge gap. In conclusion, with greatly reduced computational effort, our method reproduces the phase diagram in reasonable agreement with the density matrix renormalization group theory.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS1993

A study of fiber volume fraction effects in notched unidirectional SCS-6/Ti-15V-3Cr-3Al-3Sn composite

Notched unidirectional SCS-6/Ti-15-3 composite of three different fiber volume fractions (vf = 0.15, 0.37, and 0.41) was investigated for various room temperature microstructural and material properties including: fatigue crack initiation, fatigue crack growth, and fracture toughness. While the matrix hardness is similar for all fiber volume fractions, the fiber/matrix interfacial shear strength and matrix residual stress increases with fiber volume fraction. The composite fatigue crack initiation stress is shown to be matrix controlled and occurs when the net maximum matrix stress approaches the endurance limit stress of the matrix. A model is presented which includes residual stresses and presents the composite initiation stress as a function of fiber volume fraction. This model predicts a maximum composite initiation stress at vf approximately 0.15 which agrees with the experimental data. The applied composite stress levels were increased as necessary for continued crack growth. The applied Delta(K) values at crack arrest increase with fiber volume fraction by an amount better approximated using an energy based formulation rather than when scaled linear with modulus. After crack arrest, the crack growth rate exponents for vf37 and vf41 were much lower and toughness much higher, when compared to the unreinforced matrix, because of the bridged region which parades with the propagating fatigue crack. However, the vf15 material exhibited a higher crack growth rate exponent and lower toughness than the unreinforced matrix because once the bridged fibers nearest the crack mouth broke, the stress redistribution broke all bridged fibers, leaving an unbridged crack. Degraded, unbridged behavior is modeled using the residual stress state in the matrix ahead of the crack tip. Plastic zone sizes were directly measured using a metallographic technique and allow prediction of an effective matrix stress intensity which agrees with the fiber pressure model if residual stresses are considered. The sophisticated macro/micro finite element models of the 0.15 and 0.37 fiber volume fractions presented show good agreement with experimental data and the fiber pressure model when an estimated effective fiber/matrix debond length is used.

Covey, Steven J.↗

NASA NTRS1982

A compliant, high failure strain, fibre-reinforced glass-matrix composite

A glass-matrix composite reinforced by discontinuous graphite fibers was produced by hot pressing glass-powder-impregnated two-dimensional arrays of in-plane randomly oriented graphite fibers held together by approximately 5-10% by weight of organic binder (generally polyester). The composite tensile behavior is characterized by a highly nonlinear stress-strain curve which differs markedly from that of either unreinforced glass or a similarly reinforced epoxy-matrix composite. By virtue of this nonlinearity, the composite is able to redistribute applied stresses to achieve a high load-carrying capacity. The fibrous microstructure and the low fiber-matrix bond provide a mechanism for achieving high fracture toughness and unusually high compliance. For a 96%-silica-matrix composite, the strength is retained to over 1000 C.

Prewo, K. M.↗