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Representation-Independent Iteration of Sparse Data Arrays

An approach is defined that describes a method of iterating over massively large arrays containing sparse data using an approach that is implementation independent of how the contents of the sparse arrays are laid out in memory. What is unique and important here is the decoupling of the iteration over the sparse set of array elements from how they are internally represented in memory. This enables this approach to be backward compatible with existing schemes for representing sparse arrays as well as new approaches. What is novel here is a new approach for efficiently iterating over sparse arrays that is independent of the underlying memory layout representation of the array. A functional interface is defined for implementing sparse arrays in any modern programming language with a particular focus for the Chapel programming language. Examples are provided that show the translation of a loop that computes a matrix vector product into this representation for both the distributed and not-distributed cases. This work is directly applicable to NASA and its High Productivity Computing Systems (HPCS) program that JPL and our current program are engaged in. The goal of this program is to create powerful, scalable, and economically viable high-powered computer systems suitable for use in national security and industry by 2010. This is important to NASA for its computationally intensive requirements for analyzing and understanding the volumes of science data from our returned missions.

James, Mark↗

Automated Analysis, Classification, and Display of Waveforms

A computer program partly automates the analysis, classification, and display of waveforms represented by digital samples. In the original application for which the program was developed, the raw waveform data to be analyzed by the program are acquired from space-shuttle auxiliary power units (APUs) at a sampling rate of 100 Hz. The program could also be modified for application to other waveforms -- for example, electrocardiograms. The program begins by performing principal-component analysis (PCA) of 50 normal-mode APU waveforms. Each waveform is segmented. A covariance matrix is formed by use of the segmented waveforms. Three eigenvectors corresponding to three principal components are calculated. To generate features, each waveform is then projected onto the eigenvectors. These features are displayed on a three-dimensional diagram, facilitating the visualization of the trend of APU operations.

Kwan, Chiman↗

The Influences of Neutron Irradiation on Aggregate Induced Degradation of Concrete

Reactor cavity concrete, the primary support structure for the reactor pressure vessel (RPV), is exposed to chronic neutron/gamma radiation during normal operation. During long term operation, the interaction of neutron irradiation with the concrete’s constituents may cause premature degradation of the concrete structure, as highlighted by a review of concrete properties in nuclear power plant environments. At high fluence levels, as in biological shielding, neutron irradiation may cause amorphization of the crystalline components of concrete, i.e., mineral aggregates, and volume changes, which are typically expansive in nature. Volume expansion can generate tensile stresses within concrete which can induce microcracking and/or result in debonding of aggregate with the matrix. On the other hand, structural disordering can result in changes in the stability of the phase in aqueous environments. This report presents the findings of investigations performed over 3 years through the collaboration of researchers from University of California, Los Angeles, Arizona State University, and Oak Ridge National Laboratory. The first part of the study addresses the effect of neutron irradiation on the durability of aggregates. Comparisons of aqueous dissolution rates, as a function of pH and temperature, were performed for aggregates that are either pristine (i.e., non-irradiated) or exposed to Ar+ ion irradiation at specified doses. These experimental results were coupled with molecular dynamics simulations of atomic scale changes in the crystallographic structure of the mineral and any resulting changes in physical properties (e.g., density) that result. The second section focuses on macroscopic effects of such changes in aggregate behavior in concrete degradation, primarily through changes in the concrete’s microstructure. Particularly, the effects akin to those originating from alkali-silica reaction (ASR) were evaluated. The project is structured to encompass 6 main tasks, as follows: Task 1: Selection of aggregates in relation to their abundance and mineralogy, and their irradiation Task 2: Molecular dynamics (MD): The effects of irradiation on the atomic disordering of aggregates Task 3: The influences of irradiation on aggregate reactivity Task 4: Reactive-transport simulation of expansive product formation in concrete microstructures Task 5: X-FEM-based modeling of damage evolution due to irradiation-induced aggregates reactions Task 6: Benchmarking, verification and validation of the simulation modules Thus, a rigorous understanding of irradiation-assisted mineral alterations was used to develop a mechanistic degradation model for concrete exposed to neutrons, while considering aspects of: chemical reaction (dissolution and precipitation), mass and ion transport, and damage evolutions. The models developed were embedded in a multi-physics aging code for nuclear components and structures called Grizzly, which allows for benchmarking, verification, and validation against expansion data acquired on concrete undergoing alkali-silica reaction, a physically/chemically equivalent form of degradation that develops in the absence of radiation. These findings provide insight into the sensitivities of minerals to irradiation, by highlighting characteristics of concretes and power plants subject to such risks. The research will aid the nuclear power industry to anticipate and mitigate such risks in light of second license renewals.

36 MATERIALS SCIENCE↗

PyAMG: Algebraic Multigrid Solvers in Python

PyAMG is a Python package of algebraic multigrid (AMG) solvers and supporting tools for approximating the solution to large, sparse linear systems of algebraic equations, Ax = b, where A is an n × n sparse matrix. Sparse linear systems arise in a range of problems in science, from fluid flows to solid mechanics to data analysis. While the direct solvers available in SciPy’s sparse linear algebra package (scipy.sparse.linalg) are highly efficient, in many cases iterative methods are preferred due to overall complexity. However, the iterative methods in SciPy, such as CG and GMRES, often require an efficient preconditioner in order to achieve a lower complexity. Preconditioning is a powerful tool whereby the conditioning of the linear system and convergence rate of the iterative method are both dramatically improved. PyAMG constructs multigrid solvers for use as a preconditioner in this setting. A summary of multigrid and algebraic multigrid solvers can be found in Olson (2015a), in Olson (2015b), and in Falgout (2006); a detailed description can be found in Briggs et al. (2000) and Trottenberg et al. (2001).

97 MATHEMATICS AND COMPUTING↗

Predictive modelling of hydration and mechanical performance of low Ca composite cements: Possibilities and limitations from industrial perspective

We quantified hydration and performance development of composites cements containing metakaolin in the rage of 0–40% and investigated applicability of thermodynamic and micromechanical models to predict the evolution of hydrates assemblage and of performance, respectively. The reaction of metakaolin results in a formation of significant amounts of C-S-H phase for lower metakaolin content and of strätlingite for higher contents. This leads to very dense matrix with finer porosity allowing co-existence of thermodynamically incompatible phases, namely portlandite and strätlingite. Hence, thermodynamic modelling cannot be applied to correctly predict the phase assemblage for the systems with high metakaolin content. By introducing constraints into the thermodynamic model in a form of minimum phase content, the XRD-amorphous phases can be quantified. However, such constraints are only valid for the cases studied and limit the general applicability and predictive power of the model. Elastic properties and strength of mortars are influenced by the metakaolin additions in an opposite trend. It indicates that they are sensitive to different microstructural features/mechanisms. Continuum micromechanic-based model is capable to accurately predict the performance evolution based on the volume of hydrates predicted by the thermodynamic modelling. An additional step required for the accurate prediction - porosity is partitioned based on its saturation at 95% RH – is introduced and substantiated.

36 MATERIALS SCIENCE↗

Design and performance testing of a novel far field Gamma system to assay radioactive waste in 400 and 200 litre drums - 15339

A Far Field Gamma ray Measurement system has been developed for measuring and assaying both 400 and 200 litre waste drums with a wide range of activity at nuclear power stations. These include radioactive waste drums with surface dose-rates of less than 2 mSv/h (200 mrem/h) and, at the higher range of activity, 400 litre drums with surface dose-rates of up to 50 mSv/h (5 rem/h). The assay system incorporates an electro-mechanically cooled high purity Germanium profile detector and advanced digital spectroscopic analysis electronics. A novel optimised conical-trapezoidal collimator has been incorporated to reduce the effect of the radioactive background in addition to the conventional detector lead shield with tin and copper graded lining to reduce the effect of lead X-rays. Two features have been incorporated to reduce detector dead time and maintain detector resolution when measuring high activity drums. The first is the inclusion of two automated tungsten filters of different thickness as an integral part of the detector collimator. The filters are used in conjunction with an automated rail system on which the detector platform is mounted. The detector can be positioned at different distances from the drum surface in order to reduce detector dead time. The deployment of the filters and the adjustment of the drum - detector position are automatically controlled based on a user defined dose-rate limit table. The data is provided by two Geiger-Muller dose-rate detectors, which are used to measure the drum surface dose-rate. This data is subsequently used to adjust the detector position and in cases of higher dose-rate deploy one or other of the tungsten filters. The drum rotation platform incorporates a load cell to determine drum weight and hence the drum density. This information is used to calculate an attenuation correction based on the assumption of uniform drum density and uniform distribution of activity within the drum. Where the waste drums have a more complicated and known regular internal structure, such as a small radioactive region surrounded by an annulus of shielding material, the analysis algorithms incorporated into the far field geometry and attenuation correction spectroscopic data analysis code are able to make a more accurate determination of drum activity than would be possible assuming a completely uniform drum. The detector energy and efficiency calibration is achieved using a point source with multiple gamma ray energy peaks. The response of the high purity Germanium detector is also modelled using the Monte Carlo Neutron Photon code and the model is benchmarked using the measured point source calibration data. The performance of the instrument has been determined for a range of uniform density matrix drums containing a set of Eu-152 line or rod sources located in re-entrant tubes positioned on an equal volume basis. When rotated, the test drums with volume distributed line sources simulate waste drums of different density each with a uniformly distributed radioactive source. The measurements have been validated using Monte Carlo simulations. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

The influence of random packed column parameters on the liquid holdup and interfacial area

Abstract Carbon dioxide capture via solvent absorption in packed columns has emerged as a potential technology to mitigate coal‐fired power plant CO 2 emissions. Parameters, including packing types, solvent properties, and operating conditions, could potentially affect the packed column CO 2 capture efficiency. To understand the importance of those parameters and help packed column optimization, a design of experiments (DoEs) method was proposed to generate input parameter matrix. Combined with multiphase computational fluid dynamics (CFD), the random packed column parameter influence on the liquid holdup and interfacial area can be efficiently investigated. Surrogate‐based sensitivity analysis shows that the solvent flow rate and contact angle are key factors dictating liquid holdup and interfacial area. On the other hand, solvent viscosity has a marginal impact on the interfacial area. The sensitivity scores were calculated for each input parameter to guide the selection of dimensionless numbers for the liquid holdup and interfacial area correlation development.

42 ENGINEERING↗

Optimum concentration of fly ash nanoparticles to stabilize CO 2 foams for aquifer and soil remediation

Contamination caused by non-aqueous phase liquids (NAPLs) in aquifers and soil is an important challenge that requires effective remediation techniques. One potential approach is through the use of CO 2 foams to displace NAPLs from permeable media. CO 2 foams generated only by surfactants are not stable enough for the efficient removal of NAPLs contamination. This shortcoming may be alleviated via the use of nanoparticles (NPs)-surfactant mixtures as a stabilizing agent. This work focuses on the evaluation of the optimum concentration of fly ash nanoparticles for stabilizing CO 2 foam with the combined action of the surfactant. The performance of this foam is evaluated in remediating a contaminated 41 mm × 36 mm surrogate permeable medium in a microfluidic device. Mixtures of fly ash, a by-product of coal-burning power plants, and alpha-olefin sulfonate (AOS) and lauramidopropyl betaine (LAPB) surfactants are used to generate stable foams. The results show that a 1000 mg/L AOS-LAPB surfactant solution along with 1000 mg/L of fly ash NPs produces the best performance. Formation of deposits in the matrix is observed. These deposits, which are more prominent at higher NP concentrations, appear to adversely affect displacement, displacement efficiency and remediation of the medium. This study demonstrates that using fly ash nanoparticles and optimizing their concentration can effectively stabilize CO 2 foams and improve the displacement efficiency for aquifer and soil remediation.

54 ENVIRONMENTAL SCIENCES↗

Probing the neutrino mass through the cross correlation between the Rees-Sciama effect and weak lensing

Cosmology plays a fundamental role to determine the neutrino mass, therefore also to determine its mass hierarchy, since the massive neutrino contributes to the total matter density in the Universe at the background and perturbation levels, once it becomes non-relativistic. After the non-relativistic transition the fluctuations are smashed out at the scales k >> k {sub fs} . Therefore, the missing fluctuation in the total matter is imprinted on the large scale structure, say the suppression of the matter power spectrum Δ P / P ≈ -8 f {sub ν} at the scales k >> k {sub fs} . In this paper, instead of considering the linear perturbation theory, which is well understood in the presence of neutrino, we propose to use the cross correlation between the Rees-Sciama effect and weak lensing to probe the neutrino mass. At the small scales, the density contrast grows faster than the background scale factor δ ∼ a , that makes a sign flipping on Φ' ∝ Hδ d ln (δ/ a )/ d ln a , which happens only in the non-linear regime. We show that the flipping scale in the cross power spectrum between the Rees-Sciama effect and weak lensing depends on the neutrino mass by assuming the shallow and deep weak lensing surveys. Our analysis shows that the Deep survey has larger signal-to-noise ratio S / N ∼ 160. Finally, we use the Fisher information matrix to forecast constraint on the neutrino mass.

79 ASTRONOMY AND ASTROPHYSICS↗

Quantum criticality using a superconducting quantum processor

Quantum criticality emerges from the collective behavior of many interacting quantum particles, often at the transition between different phases of matter. It is one of the cornerstones of condensed matter physics, which we access on noisy intermediate-scale (NISQ) quantum devices by leveraging a dynamically driven phenomenon. Here we probe the critical properties of the one-dimensional quantum Ising model on a programmable superconducting quantum chip via a Kibble-Zurek process, obtain scaling laws, and estimate critical exponents despite inherent sources of errors on the hardware. In addition, we investigate how the improvement of NISQ computers (more qubits, less noise) will consolidate the computation of those universal physical properties. A one-parameter noise model captures the effect of imperfections and reproduces the experimental data. Its systematic study reveals that the noise, analogously to temperature, induces a new length scale in the system. We introduce and successfully verify modified scaling laws, directly accounting for the noise without any prior knowledge. It makes data analyses for extracting physical properties transparent to noise. By understanding how imperfect quantum hardware modifies the genuine properties of quantum states of matter, we enhance the power of NISQ processors considerably for addressing quantum criticality and potentially other phenomena and algorithms.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Optimizing Communication in 2D Grid-Based MPI Applications at Exascale

The new reality of exascale computing faces many challenges in achieving optimal performance on large numbers of nodes. A key challenge is the efficient utilization of the message-passing interface (MPI), a critical component for process communication. This paper explores communication optimization strategies to harness the GPU-accelerated architectures of these supercomputers. We focus on MPI applications where processors form a two-dimensional process grid, a common arrangement in applications involving dense matrix operations. This configuration offers a unique opportunity to implement innovative strategies to improve performance and maintain effective load distribution. We study two applications— Dist-FW (Apsp:all-pair-shortest-path) and HPL-MxP (LU factorization with Mixed precision)—on two accelerated systems: Summit (IBM Power and NVIDIA V100) and Frontier (AMD EPYC and MI250X). These supercomputers are operated by the Oak Ridge Leadership Computing Facility (OLCF) and are currently ranked #1 and #5 on the Top500 list. We show how to scale up both applications to exascale levels and tackle the MPI challenges related to implementation, synchronization, and performance. We also compare the performance of several communication strategies at an unprecedented scale. Accurately predicting application performance becomes crucial for cost reduction as the computational scale grows. To address this, we suggest a hyperbolic model as a better alternative to the traditional one-sided asymptotic model for predicting future application performance at such large scales.

Lu, Hao↗

A Dipolar Chiral Spin Liquid on the Breathed Kagome Lattice

Continuous control over lattice geometry, when combined with long-range interactions, offers a powerful yet underexplored tool to generate highly frustrated quantum spin systems. By considering long-range dipolar antiferromagnetic interactions on a breathed Kagome lattice, we demonstrate how these tools can be leveraged to stabilize a chiral spin liquid. We support this prediction with large-scale density-matrix renormalization group calculations and explore the surrounding phase diagram, identifying a route to adiabatic preparation via a locally varying magnetic field. At the same time, we identify the relevant low-energy degrees of freedom in each unit cell, providing a complementary language to study the chiral spin liquid. Finally, we carefully analyze its stability and signatures in finite-sized clusters, proposing direct, experimentally viable measurements of the chiral edge mode in both Rydberg atom and ultracold polar molecule arrays.

Machado↗

GLGM-3: A Degree-ISO Lunar Gravity Model from the Historical Tracking Data of NASA Moon Orbiters

In preparation for the radio science experiment of the Lunar Reconnaissance Orbiter (LRO) mission, we analyzed the available radio tracking data of previous NASA lunar orbiters. Our goal was to use these historical observations in combination with the new low-altitude data to be obtained by LRO. We performed Precision Orbit Determination on trajectory arcs from Lunar Orbiter 1 in 1966 to Lunar Prospector in 1998, using the GEODYN II program developed at NASA Goddard Space Flight Center. We then created a set of normal equations and solved for the coefficients of a spherical harmonics expansion of the lunar gravity potential up to degree and order 150. The GLGM-3 solution obtained with a global Kaula constraint (2.5 x 10(exp -4)/sq l) shows good agreement with model LP150Q from the Jet Propulsion Laboratory, especially over the nearside. The levels of data fit with both gravity models are very similar (Doppler RMS of approx.0.2 and approx. 1-2 mm/s in the nominal and extended phases, respectiVely). Orbit overlaps and uncertainties estimated from the covariance matrix also agree well. GLGM-3 shows better correlation with lunar topography and admittance over the nearside at high degrees of expansion (l > 100), particularly near the poles. We also present three companion solutions, obtained with the same data set but using alternate inversion strategies that modify the power law constraint and expectation of the individual spherical harmonics coefficients. We give a detailed discussion of the performance of this family of gravity field solutions in terms of observation fit, orbit quality, and geophysical consistency.

Mazarico, E.↗

Modeling and Optimization of a Rotating Packed Bed Contactor with a Tetraamine-Appended Metal−Organic Framework for CO 2 Capture

A potential contactor technology for sorbent-based CO 2 capture is the rotating packed bed that contains separate sections for continuous adsorption and desorption. A heat exchanger can be embedded to remove heat in the adsorption section and add heat in the desorption section. In this work, we develop a two-dimensional (2D) model of a rotating packed bed for use in CO 2 capture applications. Mass and energy balances for the model are developed based on a Ljungström-type air preheater, which accounts for the counter-current axial flow of gas phases in separate sections of the bed and the rotation of a solid sorbent, which cycles between adsorption and desorption sections. The sorbent used for this analysis is the tetraamine-appended metal−organic framework Mg 2 (dobpdc)(3−4− 3), chosen for its stability and affinity for CO 2 at low partial pressures, such as those from a natural gas power plant source. An optimization problem is solved that considers the trade-off between maximizing the productivity of the bed and minimizing energy consumption. Maximum productivity and minimum energy are found to be 8.53 kg/h/m 3 and 3.84 MJ/kg, respectively, when these objectives are optimized independently. It is observed that the flue gas pressure and bed rotational speed are the desired operating variables to vary for model-based design of experiments to reduce uncertainty in parameter estimation, as these two variables yielded the most information content based on the Fisher information matrix.

20 FOSSIL-FUELED POWER PLANTS↗

Heterogeneous Creep Deformations and Correlation to Microstructures in Fe-30Cr-3Al Alloys Strengthened by an Fe 2 Nb Laves Phase

We have develooped a new Fe-Cr-Al (FCA) alloy system with good oxidation resistance and creep strength at high temperature. The alloy system is a candidate for use in future fossil-fueled power plants. The creep strength of these alloys at 973 K (700 °C) was found to be comparable with traditional 9 pct Cr ferritic–martensitic steels. A few FCA alloys with general composition of Fe-30Cr-3Al-.2Si-xNb (x = 0, 1, or 2) with a ferrite matrix and Fe 2 Nb-type Laves precipitates were prepared. The detailed microstructural characterization of samples, before and after creep rupture testing, indicated precipitation of the Laves phase within the matrix, Laves phase at the grain boundaries, and a 0.5 to 1.5 μm wide precipitate-free zone (PFZ) parallel to all the grain boundaries. In these alloys, the areal fraction of grain boundary Laves phase and the width of the PFZ controlled the cavitation nucleation and eventual grain boundary ductile failure. Finally, we used a phenomenological model to compare the creep strain rates controlled by the effects of the particles on the dislocations within the grain and at grain boundaries. (The research sponsored by US-DOE, Office of Fossil Energy, the Crosscutting Research Program).

36 MATERIALS SCIENCE↗

Network reconfiguration and distributed energy resource scheduling for improved distribution system resilience

Electric utility companies work to restore as much load as possible after power outages caused by extreme weather events. In this paper, an outage management strategy is proposed to enhance distribution system resilience through network reconfiguration and distributed energy resources (DERs) scheduling. After a line fault, the proposed algorithm can identify radial network topology based on the rank of the incidence matrix. The reconfiguration is implemented by switching tie lines and sectionalizing lines. With the new network topology, an optimal DER scheduling problem is solved to minimize the accumulative cost for dispatchable DER operation and load reduction. Finally, the optimal topology that minimizes the accumulative cost is selected from all radial topologies. The computational workload is relatively low because only linear programming needs to be solved. Using the case studies of the IEEE 69-bus and IEEE 123-bus systems, we consider the worst-case scenarios in which faults occur in the upstream feeder. The simulation results demonstrate that the proposed strategy allows for a relatively high percentage of the load to remain in service after line faults. Furthermore, compared with microgrid-formation approaches, the proposed strategy has advantages when applied to the distribution systems with several normally-open tie lines and low DER penetration.

42 ENGINEERING↗

Holographic Quantum Simulation of Strongly Correlated Electron Systems

The project aimed to demonstrate a new holographic quantum simulation approach and co‐ designed quantum hardware to tackle three specific problems that fall within the broad umbrella of unraveling the physics of strongly correlated electron systems (SCES). These tasks were: (1) holographic preparation of ground‐ and thermal‐ states of correlated magnetic and electronic systems including quasi‐2d frustrated‐spin, Fermi‐Hubbard, and fractional quantum Hall (FQH) systems, (2) holographic‐simulation of long‐time out‐of‐equilibrium dynamics and (3) holographic analogs of embedding methods such as dynamical mean‐ field theory (DMFT) and density‐matrix embedding theory (DMET) to solve systems with complex structure or long‐range interactions. These tasks are prototypes for the kinds of material simulation problems of interest to BES, such as the simulation of multiferroic materials, perovskite photovoltaics and high‐temperature superconductors, that tax the capabilities of the most powerful classical supercomputers.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗