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At least 1,081 records · Page 60

Microscale Mechanical‐Chemical Modeling of Granular Salt: Insights for Creep

Abstract Microscale numerical modeling is potentially an effective approach for understanding salt creep, but it is quite challenging because natural salt grain boundaries can have complex and evolving geometry, and because contacts between these deformable salt mineral grains are dynamic as a result of compaction, chemical reaction, fluid flow, and heat transfer. In this study, we have overcome these challenges and developed a new microscale mechanical‐chemical (MC) model to analyze creep of salt at the microscale, accounting for coupled deformation, dynamic contacts, and chemical reaction in granular systems with realistic geometric representations. The MC model was realized by linking a new microscale mechanical code based on the numerical manifold method (NMM) to a reactive transport code named Crunch. We simulated the processes of reorganization of the salt grains, microfracturing, and pressure solution that contribute to creep at larger scales. Based on this first quantitative microscale model, we found that sharp corners of mineral grains can dominate the contact dynamics, microfracturing, and pressure solution when salt is compacted, thus governing the structural changes and porosity loss of the system. We found that pressure solution, which preferentially dissolves sharp corners and edges, can lead to relatively high porosity loss in the system, thus playing an important role in the creep of salt. Our analysis shows that the dynamic changes of salt granular systems involving grain relocation and pressure solution can occur repeatedly and continuously, thus contributing to longer‐term creep of salt at larger scales.

58 GEOSCIENCES↗

Mock data sets for the Eboss and DESI Lyman-α forest surveys

We present a publicly-available code to generate sets of mock Lyman-α (Lyα) forest data that have realistic large-scale correlations including those due to the Baryonic Acoustic Oscillations (BAO). The primary purpose of these mocks is to test the analysis procedures of the Extended Baryon Oscillation Survey (eBOSS) and the Dark Energy Spectroscopy Instrument (DESI) surveys. The transmitted flux fraction, F(λ), of background quasars due to Lyα absorption in the intergalactic medium (IGM) is simulated using the Fluctuating Gunn-Petterson Approximation (FGPA) applied to Gaussian random fields produced through the use of fast Fourier transforms (FFT). The output includes the IGM-Lyα transmitted flux fraction along quasar lines of sight and a catalog of high-column-density systems appropriately placed at high-density regions of the IGM. This output serves as input to additional code that superimposes the IGM tranmission on realistic quasar spectra, adds absorption by high-column-density systems and metals, and simulates instrumental transmission and noise. Redshift space distortions (RSD) of the flux correlations are implemented by including the large-scale velocity-gradient field in the FGPA resulting in a correlation function of F(λ) that can be accurately predicted. One hundred realizations have been produced over the 14,000 deg 2 DESI survey footprint with 100 quasars per deg 2 . The analysis of these realizations shows that the correlations of F(λ) follows the prediction within the accuracy of eBOSS survey. Here, the most time-consuming part of the mock production occurs before application of the FGPA, and the existing pre-FGPA forests can be used to easily produce new mock sets with modified redshift-dependent bias parameters or observational conditions.

79 ASTRONOMY AND ASTROPHYSICS↗

LibERI—A portable and performant multi-GPU accelerated library for electron repulsion integrals via OpenMP offloading and standard language parallelism

A portable and performant graphics processing unit (GPU)-accelerated library for electron repulsion integral (ERI) evaluation, named LibERI, has been developed and implemented via directive-based (e.g., OpenMP and OpenACC) and standard language parallelism (e.g., Fortran DO CONCURRENT). Offloaded ERIs consist of integrals over low and high contraction s, p, and d functions using the rotated-axis and Rys quadrature methods. GPU codes are factorized based on previous developments with two layers of integral screening and quartet presorting. In this work, the density screening is moved to the GPU to enhance the computational efficacy for large molecular systems. Here, the L-shells in the Pople basis set are also separated into pure S and P shells to increase the ERI homogeneity and reduce atomic operations and the memory footprint. LibERI is compatible with any quantum chemistry drivers supporting the MolSSI Driver Interface. Benchmark calculations of LibERI interfaced with the GAMESS software package were carried out on various GPU architectures and molecular systems. The results show that the LibERI performance is comparable to other state-of-the-art GPU-accelerated codes (e.g., TeraChem and GMSHPC) and, in some cases, outperforms conventionally developed ERI CUDA kernels (e.g., QUICK) while fully maintaining portability.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

SUNDIALS time integrators for exascale applications with many independent systems of ordinary differential equations

Many complex systems can be accurately modeled as a set of coupled time-dependent partial differential equations (PDEs). However, solving such equations can be prohibitively expensive, easily taxing the world’s largest supercomputers. One pragmatic strategy for attacking such problems is to split the PDEs into components that can more easily be solved in isolation. This operator splitting approach is used ubiquitously across scientific domains, and in many cases leads to a set of ordinary differential equations (ODEs) that need to be solved as part of a larger “outer-loop” time-stepping approach. The SUNDIALS library provides a plethora of robust time integration algorithms for solving ODEs, and the U.S. Department of Energy Exascale Computing Project (ECP) has supported its extension to applications on exascale-capable computing hardware. In this paper, we highlight some SUNDIALS capabilities and its deployment in combustion and cosmology application codes (Pele and Nyx, respectively) where operator splitting gives rise to numerous, small ODE systems that must be solved concurrently.

97 MATHEMATICS AND COMPUTING↗

Benchmark between antenna code TOPICA, RAPLICASOL and Petra-M for the ICRH ITER antenna

ITER will be equipped with three plasma heating systems: neutral beam (NB), electron cyclotron (EC), and ion cy-clotron resonance heating (ICRH). The latter consists of two identical ICRH antennas to deliver 20 MW to the plasma (baseline, upgradable to 40 MW). ICRH will play a crucial role in the ignition and sustainment of burning plasmas in ITER. A high fidelity and robust modeling effort to understand the interaction of the IC waves with the scrape-off-layer (SOL) plasma is a very important aspect. Among the main important research topics, we have the assessment of the antenna loading for different plasma scenarios, the role of the lower hybrid resonance in front of the antenna and how to include it in our models, and the RF sheath boundary conditions to evaluate the antenna impurity generation. In this work, we tackle the first of these by reporting on ICRF simulations employing the Petra-M code, which is an electromagnetic simulation tool for modeling RF wave propagation based on MFEM [http://mfem.org] for the ITER ICRH antenna. Moreover, a benchmark between the well tested antenna codes TOPICA, RAPLI-CASOL, which is based on COMSOL [www.comsol.com], and the Petra-M code is also presented. In conclusion, S- and Z-matrices and wave electric field are compared showing an excellent agreement among these codes.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

High-performance computing in water resources hydrodynamics

In this work, we present a vision of future water resources hydrodynamics codes that can fully utilize the strengths of modern high-performance computing. The advances to computing power, formerly driven by the improvement of central processing unit processors, now focus on parallel computing and, in particular, the use of graphics processing units (GPUs). However, this shift to a parallel framework requires refactoring the code to make efficient use of the data as well as changing even the nature of the algorithm that solves the system of equations. These concepts along with other features such as the precision for the computations, dry regions management, and input/output data are analyzed in this paper. A 2D multi-GPU flood code applied to a large-scale test case is used to corroborate our statements and ascertain the new challenges for the next-generation parallel water resources codes.

54 ENVIRONMENTAL SCIENCES↗

$\mathrm{DRAGON}$: A multi-GPU orbital-free density functional theory molecular dynamics simulation package for modeling of warm dense matter

As progress in electronic structure theoretical methods is made, ab initio molecular dynamics (MD) based on orbital-free density functional theory (OF-DFT) is becoming increasingly more successful at substituting the traditional, very accurate but computationally costly Kohn–Sham (KS) approach for simulations of matter at the challenging warm dense matter (WDM) regime. However, despite the significant cost alleviation of eliminating the dependence on the KS orbitals, OF-DFT MD runs require ~10 2 to 10 3 CPU cores running for days, or even weeks, for simulations of systems comprised of 10 2 to 10 3 atoms, depending on thermodynamic conditions. Here we present DRAGON, a multi-GPU OF-DFT MD code for fast and efficient simulations of WDM. With a relatively small allocation of resources (4 to 8 GPU devices) it can provide an order of magnitude speedup for simulations containing $\mathscr{O}$(10 4 ) atoms and target systems composed of $\mathscr{O}$(10 5 ) atoms at conditions within the WDM regime, which is currently outside the capabilities of CPU codes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Path Forward: Materials Data Modernization for ASME Codes and Standards in the Artificial Intelligence Era

Development of the ASME Materials Properties Database was initiated in the early 2010s to support the ASME Codes and Standards. As information technologies advance at an accelerated pace with the artificial intelligence era on the horizon, the ASME Materials Properties Database must be further modernized from a database to a knowledgebase to ride the wave of digital information revolution and effectively support the ASME Codes and Standards in the new era. This paper is intended to provide an overview of the ASME Materials Properties Database and discuss a roadmap for its future development to facilitate understanding of and participation from different sectors of the Codes and Standards community. Further, it first reviews the basic concepts of data, information, knowledge, database, and database system as well as the pros and cons in different types of data management and then discusses the path forward for a desired evolution of the database into a self-explanatory and machine-readable knowledgebase that is consistent with human cognitive processes for the Codes and Standards development and, furthermore, provides resources for data processing and analysis to reach an eventual goal of streamlining the Codes and Standards development from the initial inquiry, throughout data submission, analysis, …, to Codes and Standards rule establishment for final publication.

36 MATERIALS SCIENCE↗

A galactic approach to neutron scattering science

Neutron scattering science is leading to significant advances in our understanding of materials and will be key to solving many of the challenges that society is facing today. Improvements in scientific instruments are actually making it more difficult to analyze and interpret the results of experiments due to the vast increases in the volume and complexity of data being produced and the associated computational requirements for processing that data. New approaches to enable scientists to leverage computational resources are required, and Oak Ridge National Laboratory (ORNL) has been at the forefront of developing these technologies. We recently completed the design and initial implementation of a neutrons data interpretation platform that allows seamless access to the computational resources provided by ORNL. For the first time, we have demonstrated that this platform can be used for advanced data analysis of correlated quantum materials by utilizing the world's most powerful computer system, Frontier. In particular, we have shown the end-to-end execution of the DCA++ code to determine the dynamic magnetic spin susceptibility χ(q, ω) for a single-band Hubbard model with Coulomb repulsion U/t = 8 in units of the nearest-neighbor hopping amplitude t and an electron density of n = 0.65. The following work describes the architecture, design, and implementation of the platform and how we constructed a correlated quantum materials analysis workflow to demonstrate the viability of this system to produce scientific results.

97 MATHEMATICS AND COMPUTING↗

Plant Engineers Solar Energy Handbook: Southern California Region

Discussed in order after the introduction are solar components and systems (collectors, storage, service hot water systems, space heating with liquid and air systems, space cooling, heat pumps and controls); computer programs for system optimization; local solar and weather data; a description of buildings and plants in Southern California applying solar technology; current Federal and California solar legislation; standards, codes and performance testing information; a listing of manufacturers, distributors, and professional services available in Southern California region; and information access. Finally, solar design check lists for those engineers who wish to design their own systems. The program for the Solar Workshop for the Plant Engineer, March 30, 1978, Los Angeles, California is included.

14 SOLAR ENERGY↗

Permutationally Invariant Polynomial Expansions with Unrestricted Complexity

A general strategy is presented for constructing and validating permutationally invariant polynomial (PIP) expansions for chemical systems of any stoichiometry. Demonstrations are made for three categories of gas-phase dynamics and kinetics: collisional energy-transfer trajectories for predicting pressure-dependent kinetics, three-body collisions for describing transient van der Waals adducts relevant to atmospheric chemistry, and nonthermal reactivity via quasiclassical trajectories. In total, 30 systems are considered with up to 15 atoms and 39 degrees of freedom. Permutational invariance is enforced in PIP expansions with as many as 13 million terms and 13 permutationally distinct atom types by taking advantage of petascale computational resources. The quality of the PIP expansions is demonstrated through the systematic convergence of in-sample and out-of-sample errors with respect to both the number of training data and the order of the expansion, and these errors are shown to predict errors in the dynamics for both reactive and nonreactive applications. Here, the parallelized code distributed as part of this work enables the automation of PIP generation for complex systems with multiple channels and flexible user-defined symmetry constraints and for automatically removing unphysical unconnected terms from the basis set expansions, all of which are required for simulating complex reactive systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Factors Influencing Propensity for Stress Relaxation Cracking in Inconel® Alloy 740H® and Practical Guidance for Applications

Inconel® alloy 740H® (UNS N07740) was the first age-hardenable nickel-based alloy approved by the ASME Boiler & Pressure Vessel Code for use in pressure-boundary applications. In recent years, advanced energy systems such as supercritical CO2 power cycles have utilized alloy 740H in large demonstration projects driven by the requirement for higher fluid temperatures and pressures. Stress relaxation cracking (SRxC) following post-weld heat-treatment (PWHT), also known as strain age cracking (SAC), has been identified in a limited number of weldments during these industrial builds resulting in focused research to further clarify factors influencing this cracking tendency. This paper will summarize some of the findings from shop and field fabrication leading to successful welds and characteristics of observed SRxC. Laboratory experiments supported by microstructural characterization will be presented to highlight the importance of variables such as strain, material starting condition, and PWHT temperatures. Finally, the results will be summarized within the context of practical guidance for industry to successfully weld the material in boiler, heat exchanger, and piping applications.

14 SOLAR ENERGY↗

Critical analysis of velocimetry methods for particulate flows from synthetic data

Particle tracking methods that extract high-fidelity particle velocity data from high speed video of particle laden flows is a common experimental technique applied to chemical processes. These measurements are used to better understand the motion of particles and fluids in complex systems and create data against which computational models are validated. However, the methods, codes, and experimental setups all have limitations. It is imperative that practitioners verify the methods and their implementation as well as understand the limitations of experimental setups. This work focuses on quantifying the visible depth of field in a high particle concentration fluidized bed. Following a precedent set by the particle imaging velocimetry community, a particle velocity field is manufactured using a computational fluid dynamics and discrete element method simulation. Photo realistic high-speed videos are rendered based on the simulated data using the three-dimensional creation software Blender. Particle velocities are extracted from the synthetic high-speed videos using three variants of Particle Tracking Velocimetry and Optical Flow Velocimetry methodologies. Here, the tracked results are then compared to the known solution, quantifying the error associated with the assumed visible depth. The results indicate that at depth of one particle diameter, all three particle tracking codes give accurate measurements, largely within 5%. However, the error increases when the full bed video measurements are compared to the known solution at one particle diameter, i.e., mimicking a validation study. Finally, for some statistics the constant depth assumption only increases the error slightly, for others significantly.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

First coupled GENE–XGC microturbulence simulations

Covering the core and the edge region of a tokamak, respectively, the two gyrokinetic turbulence codes Gyrokinetic Electromagnetic Numerical Experiment (GENE) and X-point Gyrokinetic Code (XGC) have been successfully coupled by exchanging three-dimensional charge density data needed to solve the gyrokinetic Poisson equation over the entire spatial domain. Certain challenges for the coupling procedure arise from the fact that the two codes employ completely different numerical methods. This includes, in particular, the necessity to introduce mapping procedures for the transfer of data between the unstructured triangular mesh of XGC and the logically rectangular grid (in a combination of real and Fourier space) used by GENE. Constraints on the coupling scheme are also imposed by the use of different time integrators. First, coupled simulations are presented. We have considered collisionless ion temperature gradient turbulence, in both circular and fully shaped plasmas. Coupled simulations successfully reproduce both GENE and XGC reference results, confirming the validity of the code coupling approach toward a whole device model. Here, many lessons learned in the present context, in particular, the need for a coupling procedure as flexible as possible, should be valuable to our and other efforts to couple different kinds of codes in pursuit of a more comprehensive description of complex real-world systems and will drive our further developments of a whole device model for fusion plasmas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Rewiring the specificity of extracytoplasmic function sigma factors

Significance Bacterial phenotypes require the concerted expression of multiple genes, usually coordinated by a transcriptional regulator. Although the functions of many genes in sequenced bacterial genomes can be inferred, the regulatory networks that coordinate their expression are only known in a few model systems. Using a bioinformatic and experimental approach, we solve the DNA-specificity code of extracytoplasmic function sigma factors (ECF σs), a major class of bacterial regulators. We develop and use a high-stringency pipeline to predict the genes regulated by 67% of ECF σs in >10,000 species, providing a comprehensive look at the role of a broadly distributed family of gene regulatory proteins. This conceptual and computational framework is potentially applicable to other bacterial regulators.

59 BASIC BIOLOGICAL SCIENCES↗

Electron-scale current sheets and energy dissipation in 3D kinetic-scale plasma turbulence with low electron beta

ABSTRACT Three-dimensional kinetic-scale turbulence is studied numerically in the regime where electrons are strongly magnetized (the ratio of plasma species pressure to magnetic pressure is βe = 0.1 for electrons and βi = 1 for ions). Such a regime is relevant in the vicinity of the solar corona, the Earth’s magnetosheath, and other astrophysical systems. The simulations, performed using the fluid-kinetic spectral plasma solver (sps) code, demonstrate that the turbulent cascade in such regimes can reach scales smaller than the electron inertial scale, and results in the formation of electron-scale current sheets (ESCS). Statistical analysis of the geometrical properties of the detected ESCS is performed using an algorithm based on the medial axis transform. A typical half-thickness of the current sheets is found to be on the order of electron inertial length or below, while their half-length falls between the electron and ion inertial length. The pressure–strain interaction, used as a measure of energy dissipation, exhibits high intermittency, with the majority of the total energy exchange occurring in current structures occupying approximately 20 per cent of the total volume. Some of the current sheets corresponding to the largest pressure–strain interaction are found to be associated with Alfvénic electron jets and magnetic configurations typical of reconnection. These reconnection candidates represent about 1 per cent of all the current sheets identified.

79 ASTRONOMY AND ASTROPHYSICS↗

The CluMPR galaxy cluster-finding algorithm and DESI legacy survey galaxy cluster catalogue

ABSTRACT Galaxy clusters enable unique opportunities to study cosmology, dark matter, galaxy evolution, and strongly lensed transients. We here present a new cluster-finding algorithm, CluMPR (Clusters from Masses and Photometric Redshifts), that exploits photometric redshifts (photo-z’s) as well as photometric stellar mass measurements. CluMPR uses a 2D binary search tree to search for overdensities of massive galaxies with similar redshifts on the sky and then probabilistically assigns cluster membership by accounting for photo-z uncertainties. We leverage the deep DESI Legacy Survey grzW1W2 imaging over one-third of the sky to create a catalogue of $\sim 300\, 000$ galaxy cluster candidates out to z = 1, including tabulations of member galaxies and estimates of each cluster’s total stellar mass. Compared to other methods, CluMPR is particularly effective at identifying clusters at the high end of the redshift range considered (z = 0.75–1), with minimal contamination from low-mass groups. These characteristics make it ideal for identifying strongly lensed high-redshift supernovae and quasars that are powerful probes of cosmology, dark matter, and stellar astrophysics. As an example application of this cluster catalogue, we present a catalogue of candidate wide-angle strongly lensed quasars in Appendix C. The nine best candidates identified from this sample include two known lensed quasar systems and a possible changing-look lensed QSO with SDSS spectroscopy. All code and catalogues produced in this work are publicly available (see Data Availability).

79 ASTRONOMY AND ASTROPHYSICS↗

Genome sequences of four novel Endozoicomonas strains associated with a tropical octocoral in a long-term aquarium facility

ABSTRACT We report the genome sequences of four Endozoicomonas sp. strains isolated from the octocoral Litophyton maintained long term at an aquarium facility. Our analysis reveals the coding potential for versatile polysaccharide metabolism; Type II, III, IV, and VI secretion systems; and the biosynthesis of novel ribosomally synthesized and post-translationally modified peptides.

Marques, Matilde (ORCID:0000000194430893)↗