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At least 1,243 records · Page 69

Energy Efficiency Scaling for 2 Decades (EES2) Roadmap for Computing

In response to the looming crisis in global energy consumption required for advanced computing applications, the United States Department of Energy (DOE) Advanced Materials and Manufacturing Technology Office (AMMTO) is leading a multi-organizational effort to define a roadmap for energy efficiency scaling for two decades (EES2) with the aim to reduce energy use in all aspects of computation by more than a factor of 1000 in two decades. By July of 2024, over 60 organizations representing industry, academia, and the national laboratories have pledged to work in various aspects of research and development to enable energy efficiency in computing including in the development of the EES2 roadmap, with an initial public release in 2024 as the first phase of an ongoing commitment to energy-efficient and sustainable computation.

Kaarsberg, Tina [U.S. Department of Energy (DOE)]

Comparing soil boundaries delineated by digital analysis of multispectral scanner data from high and low spatial resolution systems

The author has identified the following significant results. Computer-aided analysis techniques used with aircraft MSS data showed that the spatial resolution was sufficient to recognize each soil mapping unit of the test site. Some difficulties occurred where different soil series were intricately mixed, and this mixture showed as a separate spectral mapping unit, or where the difference between two soils depended on the depth of silty surface material. Analysis of LANDSAT data with computer-aided techniques showed that it was not possible to find spectrally homogeneous soil features of the seven soil series on the 40 ha test site on the digital display or on a picture print map. Cluster techniques could be used on an extended test area to group spectrally similar data points into cluster classes.

Kristof, S. J.

Computational simulation of composite structures with and without damage

A methodology is described which uses finite element analysis of various laminates to computationally simulate the effects of delamination damage initiation and growth on the structural behavior of laminated composite structures. The delamination area is expanded according to a set pattern. As the delamination area increases, how the structural response of the laminate changes with respect to buckling and strain energy release rate are investigated. Rules are presented for laminates of different configurations, materials and thickness. These results demonstrate that computational simulation methods can provide alternate methods to investigate the complex delamination damage mechanisms found in composite structures.

Wilt, Thomas F.

Emergent properties of magnons coupled to microwave photons (Final Technical Report)

Studying the emergent properties of hybrid quantum material platforms holds great promise for advancing quantum technologies and transforming our ability to control quantum mechanical interactions. A key development in recent years is the recognition that magnons – the elementary quanta of spin waves – can serve as fundamental building blocks in quantum systems. Understanding the mechanisms behind the generation and control of hybrid quasiparticles based on magnons could pave the way for engineering new materials for quantum coherent processing and quantum computing. This research project focused on the precise control of light-matter interactions in magnetic hybrid systems and nanostructures, where light is carried by microwave photons and matter by magnons in engineered magnetic metamaterials. Furthermore, we investigated hybridized magnon interactions in magnetic nanostructures and devices. To this end, the project has developed new measurement techniques and systematically studied novel material systems for efficient magnon-photon coupling. A key focus was uncovering the fundamental mechanisms governing magnon-photon and magnon-phonon interactions – critical for utilizing magnons as coherent information transducers between carriers. Specifically, this research addressed: 1. Investigate the dispersion and collective properties of magnon hybrid systems in new material systems. 2. Develop magnonic hybrids with non-zero wavevectors and achieve effective control of magnon-polariton properties through engineered magnonic behaviors. 3. Determine how spin-orbit torques interact with electromagnetic fields in the strong coupling regime. This work generated new insights into the physics of magnonic hybrid systems and their emergent properties by broadening the range of material platforms and measurement techniques used to study magnon-photon and magnon-magnon coupling. The findings deepen our understanding of magnon-polaritons and lay the groundwork for novel spintronic devices with potential applications in quantum information science.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND

Computational Analysis of Arc-Jet Wedge Tests Including Ablation and Shape Change

Coupled fluid-material response analyses of arc-jet wedge ablation tests conducted in a NASA Ames arc-jet facility are considered. These tests were conducted using blunt wedge models placed in a free jet downstream of the 6-inch diameter conical nozzle in the Ames 60-MW Interaction Heating Facility. The fluid analysis includes computational Navier-Stokes simulations of the nonequilibrium flowfield in the facility nozzle and test box as well as the flowfield over the models. The material response analysis includes simulation of two-dimensional surface ablation and internal heat conduction, thermal decomposition, and pyrolysis gas flow. For ablating test articles undergoing shape change, the material response and fluid analyses are coupled in order to calculate the time dependent surface heating and pressure distributions that result from shape change. The ablating material used in these arc-jet tests was Phenolic Impregnated Carbon Ablator. Effects of the test article shape change on fluid and material response simulations are demonstrated, and computational predictions of surface recession, shape change, and in-depth temperatures are compared with the experimental measurements.

Goekcen, Tahir

Machine Learning Approaches for Rare-Earth Silicate Environmental Barrier Coating Thermochemical and Thermomechanical Property Predictions

Environmental barrier coatings (EBCs) are a necessary enabling technology for the transition from superalloys to silicon carbide (SiC) ceramic matrix composites (CMCs) in gas turbine engines for increased efficiency and decreased fuel costs. SiC-based CMCs are prone to oxidation-based degradation in the engine hot section, and rare-earth (RE) silicates are promising candidates for EBCs due to their close thermal expansion match to the composite substrate and oxidation resistance. However, the design of EBCs is hindered by the large chemical space of candidate materials and the difficulty in obtaining material properties for engineering optimization. This is especially difficult as research continues into mixed-cation or “high-entropy” RE silicates. First-principles computational methods such as density functional theory (DFT) are highly effective at calculating material properties to guide coating design but are limited by their computational cost. Atomistic simulations have the potential to both accelerate property calculations and expand the properties able to be calculated due to their lower computational compared to DFT. However, they require interatomic potentials (IAPs) specific to the material system of interest, and, to our knowledge, there are no suitable IAPs for RE silicates. Machine learning (ML) is a promising technique to accelerate material property predictions indirectly by generating IAPs for atomistic simulations or via direct prediction. In this work, we present two ML approaches to accelerate the calculation of RE silicate properties relevant to EBC design: 1) a ML-derived interatomic potential (IAP) for atomistic simulations of yttrium disilicate (Y2Si2O7) from DFT training data, and 2) a neural network (NN) model to directly predict thermochemical properties of RE silicates and oxides directly from easily obtainable unit cell parameters. Classical MD simulations using the IAP yield lattice properties and bond lengths in good agreement with both DFT and experimental results from x-ray diffraction. Thermodynamic properties calculated using the finite-displacement phonon method and quasi-harmonic approximation were orders of magnitude faster than DFT with good agreement to the DFT results. The IAP was also used to calculate properties such as coefficient of thermal expansion (CTE) that require large simulation supercells and are therefore difficult with DFT. The IAP correctly predicted the anisotropic nature of the CTE in three different phases of Y2Si2O7. The NN model predicts constant pressure heat capacity, Cp, orders of magnitude faster than DFT calculations, which can enable its use as a surrogate model for multiscale simulations. The two methods presented in this work demonstrate the utility of ML for accelerating the prediction of RE silicate properties, which can in turn accelerate EBC design and optimization.

machine learning

Microscopic insights into the solvation of polyethylene glycol chains in water: A machine learning potential approach

Polyethylene glycol (PEG) is a structurally simple, nontoxic, and water-soluble polymer widely utilized in medical and pharmaceutical applications. Notably, when a PEG chain is immersed in water, the surrounding water molecules play a key role in driving conformational changes of this macromolecule. In this study, we explore the solvation behavior of PEG under mechanical strain using molecular dynamics simulations, with an interatomic potential obtained from machine learning. Our focus is on the transition from the favored coil-like conformation to an extended one under external force. Through analyses of radial distribution functions, hydrogen bonding, and solvation dynamics, we uncover how mechanical stretching influences the local hydration environment. Furthermore, we disentangle the enthalpic and entropic contributions to the conformational stability of PEG in water. Surprisingly, our neural network potential model identifies dewetting of PEG C-atoms, and not water H-bonding with PEG O-atoms, as the main enthalpic driving force for the coiling of PEG in water.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH

Segregation effects during solidification in weightless melts

The generalized problem of determining the temperature and solute concentration profiles during directional solidification of binary alloys with surface evaporation was mathematically formulated. Realistic initial and boundary conditions were defined, and a computer program was developed and checked out. The programs computes the positions of two moving boundaries, evaporation and solidification, and their velocities. Temperature and solute concentration profiles in the semiinfinite material body at selected instances of time are also computed.

Li, C.

Aqueous alteration on the hydrous asteroids - Results of EQ3/6 computer simulations

The two models of carbonaceous chondrite precursor material presently formulated to study the process of aqueous alteration in hydrous asteroids are based, in the first case, on the anhydrous mineralogy of CM chondrites, while the second is based on that of the CV chondrites. It is noted that the alteration mineralogy of the CM chondrites and their parent asteroids may be produced by starting with the anhydrous mineralogy of the same CM chondrites, at temperatures in the 1-25 C range, with a wide variety of rock/fluid ratios. The mineralogy of the important CI chondrites is reproducible through the alteration of either CM or CV anhydrous material, at temperatures in the 50-150 C.

Zolensky, Michael E.

The effect of gravitational modulation on convection in vertical Bridgman growth

During vertical directional solidification of a binary alloy at constant velocity, buoyancy driven solutal convection may occur due to the solute gradient associated with the solidification process. This problem is further complicated if time periodic forcing is considered, which is relevant to materials processing in a microgravity environment or as a means of dynamic control of flow instabilities. The effect of time periodic modulation is studied by introducing a gravitational acceleration which is a sinusoidal function of time. The onset of solutal convection is treated by a stability analysis of the linearized governing equations and boundary conditions. Solutions are obtained numerically by employing two distinct computational implementations of Floquet theory. Results for materials with large Schmidt number are presented, and an analysis for large frequency and large Schmidt number yields a more complete description of the behavior in this relevant limit.

Murray, Bruce T.

High-throughput computation of electric polarization in solids via Berry flux diagonalization

Electric polarization in the absence of an externally applied electric field is a key property of polar materials, but the standard interpolation-based ab initio approach to compute polarization differences within the modern theory of polarization presents challenges for automated high-throughput calculations. Berry flux diagonalization [J. Bonini et al., Phys. Rev. B 102, 045141 (2020)] has been proposed as an efficient and reliable alternative, though it has yet to be widely deployed. Here, we assess Berry flux diagonalization using ab initio calculations of a large set of materials, introducing and validating heuristics that ensure branch alignment with a minimal number of intermediate interpolated structures. Our automated implementation of Berry flux diagonalization succeeds in cases where prior interpolation-based workflows fail due to band-gap closures or branch ambiguities. Benchmarking with ab initio calculations of 176 candidate ferroelectrics, we demonstrate the efficacy of the approach on a broad range of insulating materials and obtain accurate effective polarization values with fewer interpolated structures than prior automated interpolation-based workflows. Our real-space heuristics that can predict gauge stability a priori from ionic displacements enable a general automated framework for reliable polarization calculations and efficient high-throughput screening of chemically and structurally diverse polar insulators. These results establish Berry flux diagonalization as a robust and efficient method to compute the effective polarization of solids and to accelerate the data-driven discovery of functional polar materials.

Poteshman, Abigail N. [University of Chicago, IL (

Advanced Modeling and Process-Materials Co-Optimization Strategies for Swing Adsorption Based Gas Separations

This project devised a computational framework for simultaneously co-optimizing pressure swing adsorption process designs along with the sorbent materials (specifically, metal-organic frameworks) to be employed in the associated packed bed columns. The materials optimization aspect involved search over a design space that can describe the material’s molecular structure, while the process optimization aspect considered various process degrees of freedom for steps arising in various cycle configurations. This framework was demonstrated on the separation of nitrogen and carbon dioxide, which arises ubiquitously in a multitude of post-combustion carbon capture and “blue” hydrogen production applications. Our results led to metal-organic framework molecular descriptor choices that are predicted to outperform standard structures used in practice, providing guidance for future metal-organic framework synthesis efforts.

20 FOSSIL-FUELED POWER PLANTS

Computationally efficient models for aqueous organic redox flow batteries

The rising usage of intermittent energy has garnered the need for large scale energy storage systems. Redox flow batteries (RFB) based energy storage system shows promising potential. Numerical simulations and machine learning approaches have been widely used to study RFB performance. The development of autonomous material discovery framework and digital twin of energy storage system usually needs to query cell performance through fast response models. In this study, two computationally efficient models are introduced: a physics-based analytical flow battery model (EZBattery), and a machine learning operator model (Deep Operator Network, denoted by DeepONet). Both models can provide cell performance near instantly, and prediction accuracy was systematically examined on an application of evaluating the performances of a 780 cm 2 aqueous organic redox flow battery (AORFB), using potential anolyte candidates in dihydroxyphenazine (DHP)-based family of organic materials. A validated computationally expansive 3-dimensional multi-physics finite element model by COMSOL was used as the ground truth and provided the training data set for the DeepONet. 1280 samples were generated with 10 properties to mimic the different possible anolyte candidates, and the cell performances were evaluated under 10 different combined operating conditions. The accuracy comparisons for the two computationally efficient models show that both models can provide comparable accuracy in predicting cell charging/discharging voltage curves. DeepONet can provide slightly higher overall accuracy than EZBattery with faster calculation speed, but highly relies on the training dataset. EZBattery does not need a training dataset and can provide interpretable physics-based explanations of the results, while being more flexible to adjust to adapt any different cell designs, flow battery architectures, and electrolyte materials.

Analytical model

Interaction of airborne and structureborne noise radiated by plates. Volume 1: Analytical study

The interaction of airborne and structureborne noise radiated by aircraft materials was examined. The theory and results of several computer simulations of the noise radiated by thin, isotropic, rectangular aluminum plates due to fully coherent combined acoustic and vibrational inputs is presented. The most significant finding was the extremely large influence that the relative phase between inputs has on the combined noise radiation of the plates. Phase dependent effects manifest themselves as cross terms in both the dynamic and acoustic portions of the analysis. Computer simulations show that these cross terms can radically alter the combined sound power radiated by plates constructed of aircraft-type materials. The results suggest that airborne-structureborne interactive effects could be responsible for a significant portion of the overall noise radiated by aircraft-type structures in the low frequency regime. This implies that previous analytical and experimental studies may have neglected an important physical phenomenon in the analayses of the interior noise of propeller dirven aircraft.

Mcgary, M. C.

Life assessment of combustor liner using unified constitutive models

Hot section components of gas turbine engines are subject to severe thermomechanical loads during each mission cycle. Inelastic deformation can be induced in localized regions leading to eventual fatigue cracking. Assessment of durability requires reasonably accurate calculation of the structural response at the critical location for crack initiation. In recent years nonlinear finite element computer codes have become available for calculating inelastic structural response under cyclic loading. NASA-Lewis sponsored the development of unified constitutive material models and their implementation in nonlinear finite element computer codes for the structural analysis of hot section components. These unified models were evaluated with regard to their effect on the life prediction of a hot section component. The component considered was a gas turbine engine combustor liner. A typical engine mission cycle was used for the thermal and structural analyses. The analyses were performed on a CRAY computer using the MARC finite element code. The results were compared with laboratory test results, in terms of crack initiation lives.

Tong, M. T.

Computational investigation on the combined effect of pore attributes on strain concentrators in metal additively manufactured materials

Metal additive manufacturing provides a pathway for creating highly optimized components. However, porosity continues to be a prevalent issue for fatigue performance despite best efforts in optimizing process parameters and postprocessing techniques. This work uses finite element analysis to conduct a parametric study to link various pore attributes (i.e., aspect ratio, orientation, and location) to strain concentration factors (SCF) under elastic/plastic deformation during uniaxial loading. Keyhole and lack-of-fusion pores are idealized by prolate and oblate ellipsoids, respectively. Each simulation of the parametric study assumes a single isolated pore in a Ti-6Al-4V material, modeled with J2-plasticity. A reduced-order model is developed to relate pore attributes to SCF, and then used to quantify the variability in SCF for a given experimentally characterized probability distribution of pore attributes. This reduced-order model can be used in a production environment to provide a first-order evaluation to rapidly screen sub-optimally performing components.

Additive Manufacturing

Computer modeling of photodegradation

A computer program to simulate the photodegradation of materials exposed to terrestrial weathering environments is being developed. Input parameters would include the solar spectrum, the daily levels and variations of temperature and relative humidity, and materials such as EVA. A brief description of the program, its operating principles, and how it works was initially described. After that, the presentation focuses on the recent work of simulating aging in a normal, terrestrial day-night cycle. This is significant, as almost all accelerated aging schemes maintain a constant light illumination without a dark cycle, and this may be a critical factor not included in acceleration aging schemes. For outdoor aging, the computer model is indicating that the night dark cycle has a dramatic influence on the chemistry of photothermal degradation, and hints that a dark cycle may be needed in an accelerated aging scheme.

Guillet, J.

Multi-color pyrometer for materials processing in space

The design, construction and calibration of a computer-linked multicolor pyrometer is described. The device was constructed for ready adaptation to a spacecraft and for use in the control of thermal processes for manufacturing materials in space. The pyrometer actually uses only one color at a time, and is relatively insensitive to uncertainties in the heated object's emissivity because the product of the color and the temperature has been selected to be within a regime where the radiant energy emitted from the body increases very rapidly with temperature. The instrument was calibrated and shown to exceed its design goal of temperature measurements between 300 and 2000 C, and its accuracy in the face of imprecise knowledge of the hot object's emissivity was demonstrated.

Frish, Michael B.