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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 523 records · Page 29

Electromagnetic Simulations of Newly Designed Semiconductor Bolometers for Submillimeter Observations

In the frame of the SPICA mission, new semiconductor bolometers have been designed for the POL instrument which is directly part of the HERSCHEL/PACS legacy. These detectors are cooled down to 50 mK and are sensitive to polarization for the 100, 200 and 350 μm wavelength bands. In this paper, 3D simulations have been carried out with the COMSOL Multiphysics software to design the two suspended interlaced silicon spirals which support the orthogonal absorbers (sensitive to the two polarizations) of the POL detectors. These simulations allow to optimize the design of the absorbers and to quantify the cross-polarization. In the last part of this paper, we explain how it is possible to reach the 200 and 350 μm bands from the layout of the 100-μm detector.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Optical leakage mitigation in ortho-mode transducer detectors for microwave applications

Ortho-mode transducers (OMT) are a commonly used method of coupling opti-cal signals between waveguides and on-chip circuitry and detectors. While the ideal OMT-waveguide coupling requires minimal disturbance to the waveguide, when used for mm-wave applications the waveguide is often slide though and the OMT probes inserted on a thin support membrane. This interface is a potential source of signal leakage and can lead to signal loss and experimental systematics (e.g. in CMB polarization experiments where lost signal can result in temperature to polarization leakage). Here we report on the development of new OMT- waveguide coupling structures with the goal of reducing leakage at the horn-to-detector-wafer interface. The pixel to pixel optical leakage due to the gap be-tween the coupling waveguide and the backshort is reduced by means of a protrusion that passes through the OMT membrane and connects the waveguide sections on each side of the wafer. High frequency electromagnetic simulations indicate that these protrusions can reduce optical leakage in the gap by ~80% percent, with a ~60% filling factor, respect to an ordinary OMT coupling without protrusion, using designs that are compatible with current fabrication processes. We describe the design of the new coupling structure including the impact of varying two key parameters: wafer to optical coupling gap and protrusion fill factor. Prototype devices have been designed that will characterize the performance of the new design using a relative measurement with varying filling factors. We describe the simulation setup and results, and present a chip layout and sample box designed to perform an initial measurement.

Detectors↗

Physical Approaches to Designing a Two-Cascade Terahertz Laser Generating Difference-Frequency Radiation in a Nonlinear Optical ZnGeP{sub 2} Crystal

An optical layout of a two-cascade frequency converter of the mid-IR laser radiation into the terahertz (THz) radiation is proposed. In the first stage it is assumed to convert the Tm:YLF-laser frequency in a Cr{sup +2}:ZnSe polycrystal into the radiation with the wavelength ~2–3 μm. The second cascade can be presented as a parametric conversion of the frequencies of two laser sources operating in the ~2–3 μm range into the THz radiation via the difference-frequency mixing in a nonlinear optical ZnGeP{sub 2} crystal. The estimates of the terahertz output signal are reported.

47 OTHER INSTRUMENTATION↗

Reducing I/O variability using dynamic I/O path characterization in petascale storage systems

In petascale systems with a million CPU cores, scalable and consistent I/O performance is becoming increasingly difficult to sustain mainly because of I/O variability. Furthermore, the I/O variability is caused by concurrently running processes/jobs competing for I/O or a RAID rebuild when a disk drive fails. We present a mechanism that stripes across a selected subset of I/O nodes with the lightest workload at runtime to achieve the highest I/O bandwidth available in the system. In this paper, we propose a probing mechanism to enable application-level dynamic file striping to mitigate I/O variability. We also implement the proposed mechanism in the high-level I/O library that enables memory-to-file data layout transformation and allows transparent file partitioning using subfiling. Subfiling is a technique that partitions data into a set of files of smaller size and manages file access to them, making data to be treated as a single, normal file to users. Here, we demonstrate that our bandwidth probing mechanism can successfully identify temporally slower I/O nodes without noticeable runtime overhead. Experimental results on NERSC’s systems also show that our approach isolates I/O variability effectively on shared systems and improves overall collective I/O performance with less variation.

97 MATHEMATICS AND COMPUTING↗

Mechanical Properties and Strain-Induced Martensite Transformation in Cold Rolling of 304L Stainless Steel Plate

In this work, cold rolling behavior of stainless steel 304L is investigated and the effects of different process parameters on the occurrence of strain-induced martensite and mechanical properties are studied. The rolling experiments are conducted under different rolling speeds and reductions in which a set of samples is deformed at room temperature and the other set is first cooled to the temperature of − 10 °C and then rolled. Afterward, the developed microstructures and mechanical properties of the rolled steel are evaluated employing different testing techniques. In order to justify the results, mathematical modeling of cold rolling operation is also performed using Abaqus/Explicit to estimate the distribution of equivalent plastic strain and temperature rise during rolling. The results show that strain-induced martensite may occur during cold rolling and it efficiently alters microstructure and mechanical performance of the rolled plate. The amount of reduction, initial temperature, rolling layout, and, to a lesser extent, rolling speed can affect the kinetics of martensite transformation as well as microstructure and mechanical properties of the rolled steel.

36 MATERIALS SCIENCE↗

EpiK: A Knowledge Base for Epidemiological Modeling and Analytics of Infectious Diseases

Computational epidemiology seeks to develop computational methods to study the distribution and determinants of health-related states or events (including disease), and the application of this study to the control of diseases and other health problems. Recent advances in computing and data sciences have led to the development of innovative modeling environments to support this important goal. The datasets used to drive the dynamic models as well as the data produced by these models presents unique challenges owing to their size, heterogeneity and diversity. These datasets form the basis of effective and easy to use decision support and analytical environments. As a result, it is important to develop scalable data management systems to store, manage and integrate these datasets. In this paper, we develop EpiK —a knowledge base that facilitates the development of decision support and analytical environments to support epidemic science. An important goal is to develop a framework that links the input as well as output datasets to facilitate effective spatio-temporal and social reasoning that is critical in planning and intervention analysis before and during an epidemic. The data management framework links modeling workflow data and its metadata using a controlled vocabulary. The metadata captures information about storage, the mapping between the linked model and the physical layout, and relationships to support services. EpiK is designed to support agent-based modeling and analytics frameworks—aggregate models can be seen as special cases and are thus supported. We use semantic web technologies to create a representation of the datasets that encapsulates both the location and the schema heterogeneity. The choice of RDF as a representation language is motivated by the diversity and growth of the datasets that need to be integrated. A query bank is developed—the queries capture a broad range of questions that can be posed and answered during a typical case study pertaining to disease outbreaks. The queries are constructed using SPARQL Protocol and RDF Query Language (SPARQL) over the EpiK. EpiK can hide schema and location heterogeneity while efficiently supporting queries that span the computational epidemiology modeling pipeline: from model construction to simulation output. As a result, we show that the performance of benchmark queries varies significantly with respect to the choice of hardware underlying the database and resource description framework (RDF) engine.

60 APPLIED LIFE SCIENCES↗

Positron Emission Tomography in Water Resources and Subsurface Energy Resources Engineering Research

Recent studies have demonstrated that positron emission tomography (PET) is a valuable tool for in-situ characterization of fluid transport in porous and fractured geologic media at the laboratory scale. While PET imaging is routinely used for clinical cancer diagnosis and preclinical medical research—and therefore imaging facilities are available at most research institutes—widespread adoption for applications in water resources and subsurface energy resources engineering have been limited by real and perceived challenges of working with this technique. In this study we discuss and address these challenges, and provide detailed analysis highlighting how positron emission tomography can complement and improve laboratory characterization of different subsurface fluid transport problems. The physics of PET are reviewed to provide a fundamental understanding of the sources of noise, resolution limits, and safety considerations. We then layout the methodology required to perform laboratory experiments imaged with PET, including a new protocol for radioactivity dosing optimization for imaging in geologic materials. Signal-to-noise and sensitivity analysis comparisons between PET and clinical X-ray computed tomography are performed to highlight how PET data can complement more traditional characterization methods, particularly for solute transport problems. Lastly, prior work is critically reviewed and discussed to provide a better understanding of the strengths and weakness of PET and how to best utilize PET-derived data for future studies.

02 PETROLEUM↗

A simulation of I 2 S-LWR selected transients

The Integral Inherently Safe (I 2 S-LWR) reactor was designed to improve the safety performance of PWR types reactors, and several design basis accidents were eliminated using innovative approaches to the I 2 S-LWR plant layout. However, some accidents such as station blackout (SBO), main steam line break (MSLB) type accident – the secondary hot leg break (SHLB) – were deemed statistically relevant, and the work performed here was to simulate these events using the system thermal–hydraulics code RELAP5 coupled to the 3D spatial kinetics code PARCS. The safety response of the reactor to a station blackout is predicted to be acceptable at both beginning of cycle (BOC) and end of cycle EOC core conditions with either the UO 2 or U 3 Si 2 fuel options considered here. In the analysis of the SHLB performed here, an unprotected (no SCRAM) condition was assumed to highlight the I 2 S-LWR capabilities. Results indicate that with the UO 2 core, the fuel temperatures rise notably, but no fuel melting was predicted and departure from nucleate boiling ratio (DNBR) limits were not exceeded. Similarly, the U 3 Si 2 fuel performed well, but with lower fuel temperatures and decreased DNBR. Following the break of the steam line in the I 2 S-LWR, shutdown is achieved after about two minutes via negative reactivity from loss of primary flow. In all cases considered, the I 2 S-LWR appears to accomplish the goals of increased safety performance. Further design improvements and other fuel options may marginally improve on the observed safety performance. Additionally, higher fidelity analysis with the next generation subchannel, Computational Fluid Dynamics (CFD), or full core transport may be useful in refining the prediction of the peak fuel and cladding temperatures, as well limiting DNBR during the accidents.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Nationwide HVAC Energy-Saving Potential Quantification for Office Buildings with Occupant-Centric Controls in Various Climates

The occupant-centric control (OCC) is receiving an increasing attention due to its ability to reduce building heating ventilation and air-conditioning (HVAC) system energy consumptions while not affecting the occupant thermal comfort. This paper aims to investigate and quantify the nationwide energy-saving potential of implementing the occupant-centric HVAC controls in typical office buildings using a whole building simulation software EnergyPlus. First, the medium office and large office from the Department of Energy (DOE) Commercial Prototype Building Models (CBPM) were enhanced to have detailed layouts and dynamic occupancy schedules. Then, a comprehensive simulation plan was created by incorporating the multiple zone-level and system-level occupant-centric building HVAC controls recommended by the updated ASHRAE Standard 90.1 – 2019 and ASHRAE Guideline 36 – 2018. Three control scenarios with different occupancy sensing methods were identified in this simulation plan. A nation-wide parametric analysis which includes two building types, three occupancy sensing scenarios, two building code versions, and 16 U.S. climate zones was carried out. The simulation results of the key control variables and HVAC energy consumption suggest that generally, both the occupancy presence sensor and occupant counting sensor could achieve energy savings for the office buildings in majority of the scenarios. However, compared with the occupancy presence sensor, which could support both the temperature setpoint reset and operational breathing zone airflow rate reset for the unoccupied zones, the occupant counting sensor only brings a marginal benefit. Besides, a higher HVAC energy-saving ratio could be achieved in the heating-dominated zone, since the energy reduction brought with the minimum outdoor airflow rate reset is stronger in the heating mode.

Pang, Zhihong↗

Effects of land-based wind turbine upsizing on community sound levels and power and energy density

Multiple technological, social, and market factors of wind power are evolving rapidly. Most notably, significant wind turbine scaling is occurring and is forecasted to continue. While the larger turbines expected to be deployed in the future are more powerful and efficient, they are also expected to operate at higher sound levels and require larger setbacks than those installed in the last decade. These sometimes-competing deployment trends and impacts cannot be understood via simple extrapolations of past trends. This study analyzes the effect of these future larger turbines on wind turbine micro-siting, project-level power and energy density, and community noise impacts. Due to their taller heights, larger rotors, and higher sound power levels, future wind turbines will require larger setbacks from homes and greater inter-turbine spacing, resulting in fewer turbines deployed for a given land area. This research finds these changes more than offset the effect of the higher turbine sound emissions, significantly decreasing the average sound levels that wind plant hosting communities experience. Yet, simultaneously, plant layouts using future turbine designs also result in projects with higher installed capacities and annual energy output for a given land area. These increases will likely lead to increased tax benefits and local income in the community. The deployment of fewer turbines on a smaller number of parcels could have implications on siting flexibility and landowner payments.

17 WIND ENERGY↗

CoolPINNs: A physics-informed neural network modeling of active cooling in vascular systems

Emerging technologies like hypersonic aircraft, space exploration vehicles, and batteries avail fluid circulation in embedded microvasculatures for efficient thermal regulation. Modeling is vital during the design and operational phases of these engineered systems. However, many challenges exist in developing a modeling framework. What is lacking is an accurate framework that (i) captures sharp jumps in the thermal flux across complex vasculature layouts, (ii) deals with oblique derivatives (involving tangential and normal components), (iii) handles nonlinearity because of radiative heat transfer, (iv) provides a high-speed forecast for real-time monitoring, and (v) facilitates robust inverse modeling. Here, this paper addresses these challenges by availing the power of physics-informed neural networks (PINNs). We develop a fast, reliable, and accurate Scientific Machine Learning (SciML) framework for vascular-based thermal regulation—called CoolPINNs: a PINNs-based modeling framework for active cooling. The proposed mesh-less framework elegantly overcomes all the mentioned challenges. The significance of the reported research is multi-fold. First, the framework is valuable for real-time monitoring of thermal regulatory systems because of rapid forecasting. Second, researchers can address complex thermoregulation designs since the approach is meshless. Finally, the framework facilitates systematic parameter identification and inverse modeling studies, perhaps the most significant utility of the current framework.

97 MATHEMATICS AND COMPUTING↗

Triboelectric backgrounds to radio-based polar ultra-high energy neutrino (UHEN) experiments

Here, in the hopes of observing the highest-energy neutrinos (E EeV) populating the Universe, both past (RICE, AURA, ANITA) and current (RNO-G, ARIANNA, ARA and TAROGE-M) polar-sited experiments exploit the impulsive radio emission produced by neutrino interactions. In such experiments, rare single event candidates must be unambiguously identified above backgrounds. Background rejection strategies to date primarily target thermal noise fluctuations and also impulsive radio-frequency signals of anthropogenic origin. In this paper, we consider the possibility that ‘fake’ neutrino signals may also be generated naturally via the ‘triboelectric effect.’ This broadly describes any process in which force applied at a boundary layer results in displacement of surface charge, leading to the production of an electrostatic potential difference V. Wind blowing over granular surfaces such as snow can induce such a potential difference, with subsequent coronal discharge. Discharges over timescales as short as nanoseconds can then lead to radio-frequency emissions at characteristic MHz–GHz frequencies. Using data from various past (RICE, AURA, SATRA, ANITA) and current (RNO-G, ARIANNA and ARA) neutrino experiments, we find evidence for such backgrounds, which are generally characterized by: (a) a threshold wind velocity which likely depends on the experimental trigger criteria and layout; for the experiments considered herein, this value is typically $\mathscr{O}$(10 m/s), (b) frequency spectra generally shifted to the low-end of the frequency regime to which current radio experiments are typically sensitive (100–200 MHz), (c) for the strongest background signals, an apparent preference for discharges from above-surface structures, although the presence of more isotropic, lower amplitude triboelectric discharges cannot be excluded.

Background rejection↗

A general-purpose method for Pareto optimal placement of flow rate and concentration sensors in networked systems – With application to wastewater treatment plants

The advent of affordable computing, low-cost sensor hardware, and high-speed and reliable communications have spurred installation of ubiquitous sensors in complex engineered systems. However, ensuring reliable data quality remains a challenge. Exploitation of redundancy among sensor signals can help improving the precision of measured variables, detecting the presence of gross errors, and identifying faulty sensors. The cost of sensor ownership, maintenance efforts in particular, can still be cost-prohibitive however. Maximizing the ability to assess and control data quality while minimizing the cost of ownership thus requires a careful sensor placement. To solve this challenge, in this work we develop a generally applicable method to solve the multi-objective sensor placement problem in systems governed by linear and bilinear balance equations. Importantly, the method computes all Pareto-optimal sensor layouts with conventional computational resources and requires no information about the expected sensor quality.

42 ENGINEERING↗

Scalable implementation of polynomial filtering for density functional theory calculation in PARSEC

In this work, we present an efficient implementation of polynomial filtering methods in PARSEC, a real-space pseudopotential based Kohn–Sham density functional theory solver. The implementation described here improves upon a Chebyshev-filtered subspace iteration algorithm used in the previous version of PARSEC. We present a hybrid polynomial filtering scheme that combines Chebyshev-filtered subspace iteration and a spectrum slicing method that partitions the spectrum into several spectral slices and uses bandpass-filtered subspace iteration to compute approximate eigenpairs within each interior slice simultaneously. We describe a procedure to partition a spectrum and construct polynomial filters. We also discuss a number of practical issues such as the use of appropriate data layouts for carrying out the computation on a two-dimensional process grid and how to achieve good load balance by allocating an appropriate number of process groups to each spectral slice. Numerical examples are presented to demonstrate the effectiveness of the hybrid polynomial filtering method as well as the superior parallel scalability of spectrum slicing in comparison to that of Chebyshev-filtered subspace iteration.

97 MATHEMATICS AND COMPUTING↗

ELSI — An open infrastructure for electronic structure solvers

Routine applications of electronic structure theory to molecules and periodic systems need to compute the electron density from given Hamiltonian and, in case of non-orthogonal basis sets, overlap matrices. System sizes can range from few to thousands or, in some examples, millions of atoms. Different discretization schemes (basis sets) and different system geometries (finite non-periodic vs. infinite periodic boundary conditions) yield matrices with different structures. The ELectronic Structure Infrastructure (ELSI) project provides an open-source software interface to facilitate the implementation and optimal use of high-performance solver libraries covering cubic scaling eigensolvers, linear scaling density-matrix-based algorithms, and other reduced scaling methods in between. In this paper, we present recent improvements and developments inside ELSI, mainly covering (1) new solvers connected to the interface, (2) matrix layout and communication adapted for parallel calculations of periodic and/or spin-polarized systems, (3) routines for density matrix extrapolation in geometry optimization and molecular dynamics calculations, and (4) general utilities such as parallel matrix I/O and JSON output. The ELSI interface has been integrated into four electronic structure code projects (DFTB+, DGDFT, FHI-aims, SIESTA), allowing us to rigorously benchmark the performance of the solvers on an equal footing. Based on results of a systematic set of large-scale benchmarks performed with Kohn–Sham density-functional theory and density-functional tight-binding theory, we identify factors that strongly affect the efficiency of the solvers, and propose a decision layer that assists with the solver selection process. As a result, we describe a reverse communication interface encoding matrix-free iterative solver strategies that are amenable, e.g., for use with planewave basis sets.

97 MATHEMATICS AND COMPUTING↗

Code modernization strategies for short-range non-bonded molecular dynamics simulations

Modern HPC systems are increasingly relying on greater core counts and wider vector registers. Thus, applications need to be adapted to fully utilize these hardware capabilities. One class of applications that can benefit from this increase in parallelism are molecular dynamics simulations. In this paper, we describe our efforts at modernizing the ESPResSo++ simulation package for molecular dynamics by restructuring its particle data layout for efficient memory accesses and applying vectorization techniques to benefit the calculation of short-range non-bonded forces, which results in an overall three times speedup and serves as a baseline for further optimizations. We also implement fine-grained parallelism for multi-core CPUs through HPX, a C++ runtime system which uses lightweight threads and an asynchronous many-task approach to maximize concurrency. Our goal is to evaluate the performance of an HPX-based approach compared to the bulk-synchronous MPI-based implementation. This requires the introduction of an additional layer to the domain decomposition scheme that defines the task granularity. On spatially inhomogeneous systems, which impose a corresponding load-imbalance in traditional MPI-based approaches, we demonstrate that by choosing an optimal task size, the efficient work-stealing mechanisms of HPX can overcome the overhead of communication resulting in an overall 1.4 times speedup compared to the baseline MPI version.

97 MATHEMATICS AND COMPUTING↗

VAN-DAMME: GPU-accelerated and symmetry-assisted quantum optimal control of multi-qubit systems

We present an open-source software package, VAN-DAMME (Versatile Approaches to Numerically Design, Accelerate, and Manipulate Magnetic Excitations), for massively-parallelized quantum optimal control (QOC) calculations of multi-qubit systems. To enable large QOC calculations, the VAN-DAMME software package utilizes symmetry-based techniques with custom GPU-enhanced algorithms. This combined approach allows for the simultaneous computation of hundreds of matrix exponential propagators that efficiently leverage the intra-GPU parallelism found in high-performance GPUs. In addition, to maximize the computational efficiency of the VAN-DAMME code, we carried out several extensive tests on data layout, computational complexity, memory requirements, and performance. These extensive analyses allowed us to develop computationally efficient approaches for evaluating complex-valued matrix exponential propagators based on Padé approximants. To assess the computational performance of our GPU-accelerated VAN-DAMME code, we carried out QOC calculations of systems containing 10 - 15 qubits, which showed that our GPU implementation is 18.4× faster than the corresponding CPU implementation. Our GPU-accelerated enhancements allow efficient calculations of multi-qubit systems, which can be used for the efficient implementation of QOC applications across multiple domains.

97 MATHEMATICS AND COMPUTING↗