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DOE OSTI2021

Multi-objective parametrization of interatomic potentials for large deformation pathways and fracture of two-dimensional materials

Abstract This investigation presents a generally applicable framework for parameterizing interatomic potentials to accurately capture large deformation pathways. It incorporates a multi-objective genetic algorithm, training and screening property sets, and correlation and principal component analyses. The framework enables iterative definition of properties in the training and screening sets, guided by correlation relationships between properties, aiming to achieve optimal parametrizations for properties of interest. Specifically, the performance of increasingly complex potentials, Buckingham, Stillinger-Weber, Tersoff, and modified reactive empirical bond-order potentials are compared. Using MoSe 2 as a case study, we demonstrate good reproducibility of training/screening properties and superior transferability. For MoSe 2 , the best performance is achieved using the Tersoff potential, which is ascribed to its apparent higher flexibility embedded in its functional form. These results should facilitate the selection and parametrization of interatomic potentials for exploring mechanical and phononic properties of a large library of two-dimensional and bulk materials.

Zhang, Xu↗

DOE OSTI2019

A stream classification system for the conterminous United States

Stream classifications are important for understanding stream ecosystem diversity while also serving as tools for aquatic conservation and management. With current rates of land and riverscape modification within the United States (US), a comprehensive inventory and evaluation of naturally occurring stream habitats is needed, as this provides a physical template upon which stream biodiversity is organized and maintained. To adequately represent the heterogeneity of stream ecosystems, such a classification needs to be spatially extensive where multiple stream habitat components are represented at the highest resolution possible. Herein, we present a multi-layered empirically-driven stream classification system for the conterminous US, constructed from over 2.6 million stream reaches within the NHDPlus V2 stream network. The classification is based on emergent natural variation in six habitat layers meaningful at the stream-reach resolution: size, gradient, hydrology, temperature, network bifurcation, and valley confinement. To support flexibility of use, we provide multiple alternative approaches to developing classes and report uncertainty in classes assigned to stream reaches. The stream classification and underlying data provide valuable resources for stream conservation and research.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2015

SPECTRAL IMAGING OF GALAXY CLUSTERS WITH PLANCK

The Sunyaev–Zeldovich (SZ) effect is a promising tool for detecting the presence of hot gas out to the galaxy cluster peripheries. We developed a spectral imaging algorithm dedicated to the SZ observations of nearby galaxy clusters with Planck, with the aim of revealing gas density anisotropies related to the filamentary accretion of materials, or pressure discontinuities induced by the propagation of shock fronts. To optimize an unavoidable trade-off between angular resolution and precision of the SZ flux measurements, the algorithm performs a multi-scale analysis of the SZ maps as well as of other extended components, such as the cosmic microwave background (CMB) anisotropies and the Galactic thermal dust. The demixing of the SZ signal is tackled through kernel-weighted likelihood maximizations. The CMB anisotropies are further analyzed through a wavelet analysis, while the Galactic foregrounds and SZ maps are analyzed via a curvelet analysis that best preserves their anisotropic details. The algorithm performance has been tested against mock observations of galaxy clusters obtained by simulating the Planck High Frequency Instrument and by pointing at a few characteristic positions in the sky. These tests suggest that Planck should easily allow us to detect filaments in the cluster peripheries and detect large-scale shocks in colliding galaxy clusters that feature favorable geometry.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2023

Projected Multi-Agent Consensus Equilibrium (PMACE) With Application to Ptychography

Multi-Agent Consensus Equilibrium (MACE) formulates an inverse imaging problem as a balance among multiple update agents such as data-fitting terms and denoisers. However, each such agent operates on a separate copy of the full image, leading to redundant memory use and slow convergence when each agent affects only a small subset of the full image. In this article, we extend MACE to Projected Multi-Agent Consensus Equilibrium (PMACE), in which each agent updates only a projected component of the full image, thus greatly reducing memory use for some applications. We describe PMACE in terms of an equilibrium problem and an equivalent fixed-point problem and show that in most cases the PMACE equilibrium is not the solution of an optimization problem. To demonstrate the value of PMACE, we apply it to the problem of ptychography, in which a sample is reconstructed from the diffraction patterns resulting from coherent X-ray illumination at multiple overlapping spots. In our PMACE formulation, each spot corresponds to a separate data-fitting agent, with the final solution found as an equilibrium among all the agents. In conclusion, our results demonstrate that the PMACE reconstruction algorithm generates more accurate reconstructions at a lower computational cost than existing ptychography algorithms when the spots are sparsely sampled.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

ChemComp: A Compilation Framework for Computing with Chemical Reaction Networks

The acceleration of scientific computation, data analytics, and artificial intelligence is driving a surge in computational requirements. Yet, state-of-the-art high-performance computing systems are approaching physical limitations that impede further significant improvements in energy efficiency. As we move towards post-exascale computing systems, innovative approaches are necessary to overcome this barrier in power consumption. Novel analog and hybrid digital-analog architectures hold promise for enhancing energy efficiency by several orders of magnitude. Biochemical computation stands out among the various solutions being explored due to its potential to enable new classes of devices with immense computational capabilities. These devices can capitalize on the inherent efficacy of biological cells in solving optimization problems and are scalable through increasing reaction system size or vessel capacity, potentially satisfying scientific computing's high-performance requirements. Nonetheless, several theoretical and practical limitations persist, including problem formulation and mapping to chemical reaction networks (CRNs) and implementation of actual CRN devices. In this paper, we propose a framework for biochemical computation using systems chemistry. We present the initial components of our approach: an abstract chemical reaction dialect implemented as a multi-level intermediate representation (MLIR) compiler extension and a pathway to represent mathematical problems with CRNs. To showcase the potential of this approach, we emulate a simplified chemical reservoir device. This work lays the groundwork for leveraging chemistry's computing potential in creating energy-efficient, high-performance computing systems tailored to contemporary computational needs.

artificial intelligence↗

DOE OSTI2026

CO2 Handling & Electrolyzer Efficiency Scaling Evaluator

CHEESE is an interactive dashboard tool for estimating the performance and material requirements of carbon dioxide electrolysis systems. It helps users evaluate how electrode area, current density, product selectivity, gas flow, cell voltage, and the number of cells in a stack affect system operation. The dashboard provides simple and advanced modes so it can be used for both quick estimates and more detailed engineering analysis. Users can estimate product output, carbon dioxide use, electrical power, electrode area, gas and liquid flow rates, energy efficiency, material cost per test, and the effect of scaling from a single cell to a multi cell stack. It also includes tools for examining carbon balance, equipment durability, component replacement, and changes in performance over time. This is intended to help both academia and industry researchers who are either getting into CO2 electrolysis on lab-scale or are trying to establish a larger footprint. CHEESE presents results through tables, charts, and simplified cell and stack diagrams. It is intended to support research planning, experimental design, comparison of operating conditions, and early stage scale up studies.

Prajapati, Aditya [Lawrence Livermore National Lab↗

DOE OSTI2016

SHARP User Manual

SHARP is an advanced modeling and simulation toolkit for the analysis of nuclear reactors. It is comprised of several components including physical modeling tools, tools to integrate the physics codes for multi-physics analyses, and a set of tools to couple the codes within the MOAB framework. Physics modules currently include the neutronics code PROTEUS, the thermal-hydraulics code Nek5000, and the structural mechanics code Diablo. This manual focuses on performing multi-physics calculations with the SHARP ToolKit. Manuals for the three individual physics modules are available with the SHARP distribution to help the user to either carry out the primary multi-physics calculation with basic knowledge or perform further advanced development with in-depth knowledge of these codes. This manual provides step-by-step instructions on employing SHARP, including how to download and install the code, how to build the drivers for a test case, how to perform a calculation and how to visualize the results. Since SHARP has some specific library and environment dependencies, it is highly recommended that the user read this manual prior to installing SHARP. Verification tests cases are included to check proper installation of each module. It is suggested that the new user should first follow the step-by-step instructions provided for a test problem in this manual to understand the basic procedure of using SHARP before using SHARP for his/her own analysis. Both reference output and scripts are provided along with the test cases in order to verify correct installation and execution of the SHARP package. At the end of this manual, detailed instructions are provided on how to create a new test case so that user can perform novel multi-physics calculations with SHARP. Frequently asked questions are listed at the end of this manual to help the user to troubleshoot issues.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2022

Improving Ni-Based SOFC Anode Resilience and Durability through Secondary Phase Formation

The project used a multi-disciplinary approach to test test if 2° materials, added to traditional cermet components, enhanced SOFC mechanical strength, anode resilience and durability when subjected to electrochemical and environmental redox cycling. Findings from fracture testing, electrochemical studies and operando Raman spectroscopy measurements demonstrated that aluminum titanate (Al 2 TiO 5 or ALT) mechanically mixed with NiO-YSZ cermets confers superior mechanical strength and slower degradation rates under polarization. No deleterious effects from ALT in conversion efficiency were observed. Specific accomplishments included the following: (1) Refined methods used to fabricate ALT enhanced anodes into bi-layer anode supports to achieve high power densities; (2) Compared the effects of adding ALT mechanically to Ni-YSZ powders prior to anode fabrication with adding ALT through infiltration and co-infiltration of YSZ scaffolds; (3) Tested the resilience of these novel materials to electrochemical and environmental redox cycling and thermal stresses commonly encountered in functioning SOFCs; and (4) Characterized the ability of ALT to improve the carbon tolerance of Ni-YSZ anodes operating with dry methane.

01 COAL, LIGNITE, AND PEAT↗

DOE OSTI2016

IRAS 16253–2429: THE FIRST PROTO-BROWN DWARF BINARY CANDIDATE IDENTIFIED THROUGH THE DYNAMICS OF JETS

The formation mechanism of brown dwarfs (BDs) is one of the long-standing problems in star formation because the typical Jeans mass in molecular clouds is too large to form these substellar objects. To answer this question, it is crucial to study a BD in the embedded phase. IRAS 16253–2429 is classified as a very low-luminosity object (VeLLO) with an internal luminosity of <0.1 L {sub ⊙}. VeLLOs are believed to be very low-mass protostars or even proto-BDs. We observed the jet/outflow driven by IRAS 16253–2429 in CO (2–1), (6–5), and (7–6) using the IRAM 30 m and Atacama Pathfinder Experiment telescopes and the Submillimeter Array (SMA) in order to study its dynamical features and physical properties. Our SMA map reveals two protostellar jets, indicating the existence of a proto-binary system as implied by the precessing jet detected in H{sub 2} emission. We detect a wiggling pattern in the position–velocity diagrams along the jet axes, which is likely due to the binary orbital motion. Based on this information, we derive the current mass of the binary as ∼0.032 M{sub ⊙}. Given the low envelope mass, IRAS 16253–2429 will form a binary that probably consist of one or two BDs. Furthermore, we found that the outflow force as well as the mass accretion rate are very low based on the multi-transition CO observations, which suggests that the final masses of the binary components are at the stellar/substellar boundary. Since IRAS 16253 is located in an isolated environment, we suggest that BDs can form through fragmentation and collapse, similar to low-mass stars.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1993

Operation of high power converters in parallel

High power converters that are used in space power subsystems are limited in power handling capability due to component and thermal limitations. For applications, such as Space Station Freedom, where multi-kilowatts of power must be delivered to user loads, parallel operation of converters becomes an attractive option when considering overall power subsystem topologies. TRW developed three different unequal power sharing approaches for parallel operation of converters. These approaches, known as droop, master-slave, and proportional adjustment, are discussed and test results are presented.

Decker, D. K.↗

NASA NTRS2000

HOTCFGM-2D: A Coupled Higher-Order Theory for Cylindrical Structural Components with Bi-Directionally Components with Bi-Directionally Graded Microstructures

The objective of this two-year project was to develop and deliver to the NASA-Glenn Research Center a two-dimensional higher-order theory, and related computer codes, for the analysis and design of cylindrical functionally graded materials/structural components for use in advanced aircraft engines (e.g., combustor linings, rotor disks, heat shields, brisk blades). To satisfy this objective, two-dimensional version of the higher-order theory, HOTCFGM-2D, and four computer codes based on this theory, for the analysis and design of structural components functionally graded in the radial and circumferential directions were developed in the cylindrical coordinate system r-Theta-z. This version of the higher-order theory is a significant generalization of the one-dimensional theory, HOTCFGM-1D, developed during the FY97 for the analysis and design of cylindrical structural components with radially graded microstructures. The generalized theory is applicable to thin multi-phased composite shells/cylinders subjected to steady-state thermomechanical, transient thermal and inertial loading applied uniformly along the axial direction such that the overall deformation is characterized by a constant average axial strain. The reinforcement phases are uniformly distributed in the axial direction, and arbitrarily distributed in the radial and circumferential direction, thereby allowing functional grading of the internal reinforcement in the r-Theta plane. The four computer codes fgmc3dq.cylindrical.f, fgmp3dq.cylindrical.f, fgmgvips3dq.cylindrical.f, and fgmc3dq.cylindrical.transient.f are research-oriented codes for investigating the effect of functionally graded architectures, as well as the properties of the multi-phase reinforcement, in thin shells subjected to thermomechanical and inertial loading, on the internal temperature, stress and (inelastic) strain fields. The reinforcement distribution in the radial and circumferential directions is specified by the user. The thermal and inelastic properties of the individual phases can vary with temperature. The inelastic phases are presently modeled by the power-law creep model generalized to multi-directional loading (within fgmc3dq.cylindrical.f and fgmc3dq.cylindrical.transient.f for steady-state and transient thermal loading, respectively), and incremental plasticity and GVIPS unified viscoplasticity theories (within the steady-state loading versions fgmp3dq.cylindrical.f and fgmgvips3dq.cylindrical.f).

Pindera, Marek-Jerzy↗

NASA NTRS2000

Summary Report of Mission Acceleration Measurements for STS-95: Launched October 19, 1998

John H. Glenn's historic return to space was a primary focus of the STS-95 mission. The Hubble Space Telescope (HST) orbital Systems Test (HOST), an STS-95 payload, was an in-flight demonstration of HST components to be installed during the next HST servicing mission. One of the components under evaluation was the cryocooler for the Near Infrared Camera and Multi-Object Spectrometer (NICMOS). Based on concerns about vibrations from the operation of the NICMOS cryocooler affecting the overall HST line-of-sight requirements, the Space Acceleration Measurement System for Free-Flyers (SAMS-FF) was employed to measure the vibratory environment of the STS-95 mission, including any effects introduced by the NICMOS cryocooler. The STS-95 mission represents the first STS mission supported by SAMS-FF. Utilizing a Control and Data Acquisition Unit (CDU) and two triaxial sensor heads (TSH) mounted on the HOST support structure in Discovery's cargo bay, the SAMS-FF and the HOST project were able to make vibratory measurements both on-board the vibration-isolated NICMOS cryocooler and off-board the cryocooler mounting plate. By comparing the SAMS-FF measured vibrations on-board and off-board the NICMOS cryocooler, HST engineers could assess the cryocooler g-jitter effects on the HST line-of-sight requirements. The acceleration records from both SAMS-FF accelerometers were analyzed and significant features of the microgravity environment are detailed in this report.

McPherson, Kevin↗

NASA NTRS2005

Advanced Combustion Modeling for Complex Turbulent Flows

The next generation of aircraft engines will need to pass stricter efficiency and emission tests. NASA's Ultra-Efficient Engine Technology (UEET) program has set an ambitious goal of 70% reduction of NO(x) emissions and a 15% increase in fuel efficiency of aircraft engines. We will demonstrate the state-of-the-art combustion tools developed a t Stanford's Center for Turbulence Research (CTR) as part of this program. In the last decade, CTR has spear-headed a multi-physics-based combustion modeling program. Key technologies have been transferred to the aerospace industry and are currently being used for engine simulations. In this demo, we will showcase the next-generation combustion modeling tools that integrate a very high level of detailed physics into advanced flow simulation codes. Combustor flows involve multi-phase physics with liquid fuel jet breakup, evaporation, and eventual combustion. Individual components of the simulation are verified against complex test cases and show excellent agreement with experimental data.

Ham, Frank Stanford↗

NASA NTRS2000

Hubble Space Telescope Program on STS-95 Supported by Space Acceleration Measurement System for Free Flyers

John Glenn's historic return to space was a primary focus of the STS 95 space shuttle mission; however, the 83 science payloads aboard were the focus of the flight activities. One of the payloads, the Hubble Space Telescope Orbital System Test (HOST), was flown in the cargo bay by the NASA Goddard Space Flight Center. It served as a space flight test of upgrade components for the telescope before they are installed in the shuttle for the next Hubble Space Telescope servicing mission. One of the upgrade components is a cryogenic cooling system for the Near Infrared Camera and Multi-Object Spectrometer (NICMOS). The cooling is required for low noise in the receiver's sensitive electronic instrumentation. Originally, a passive system using dry ice cooled NICMOS, but the ice leaked away and must be replaced. The active cryogenic cooler can provide the cold temperatures required for the NICMOS, but there was a concern that it would create vibrations that would affect the fine pointing accuracy of the Hubble platform.

Kacpura, Thomas J.↗

NASA NTRS2006

Arc-Heater Facility for Hot Hydrogen Exposure of Nuclear Thermal Rocket Materials

A hyper-thermal environment simulator is described for hot hydrogen exposure of nuclear thermal rocket material specimens and component development. This newly established testing capability uses a high-power, multi-gas, segmented arc-heater to produce high-temperature pressurized hydrogen flows representative of practical reactor core environments and is intended to serve. as a low cost test facility for the purpose of investigating and characterizing candidate fueUstructura1 materials and improving associated processing/fabrication techniques. Design and development efforts are thoroughly summarized, including thermal hydraulics analysis and simulation results, and facility operating characteristics are reported, as determined from a series of baseline performance mapping tests.

Litchford, Ron J.↗

NASA NTRS2005

Behavior-Based Multi-Robot Collaboration for Autonomous Construction Tasks

We present a heterogeneous multi-robot system for autonomous construction of a structure through assembly of long components. Placement of a component within an existing structure in a realistic environment is demonstrated on a two-robot team. The task requires component acquisition, cooperative transport, and cooperative precision manipulation. Far adaptability, the system is designed as a behavior-based architecture. Far applicability to space-related construction efforts, computation, power, communication, and sensing are minimized, though the techniques developed are also applicable to terrestrial construction tasks.

autonomous construction↗

NASA NTRS2000

Summary Report of Mission Acceleration Measurements for STS-95

John H. Glenn's historic return to space was a primary focus of the STS-95 mission. The Hubble Space Telescope (HST) Orbital Systems Test (HOST). an STS-95 payload, was an in-flight demonstration of HST components to be installed during the next HST servicing mission. One of the components under evaluation was the cryocooler for the Near Infrared Camera and Multi-Object Spectrometer (NICMOS). Based on concerns about vibrations from the operation of the NICMOS cryocooler affecting the overall HST line-of-sight requirements, the Space Acceleration Measurement System for Free-Flyers (SAMS-FF) was employed to measure the vibratory environment of the STS-95 mission, including any effects introduced by the NICMOS cryocooler. The STS-95 mission represents the first STS mission supported by SAMS-FF. Utilizing a Control and Data Acquisition Unit (CDU) and two triaxial sensor heads (TSH) mounted on the HOST support structure in Discovery's cargo bay, the SAMS-FF and the HOST project were able to make vibratory measurements both on-board the vibration-isolated NICMOS cryocooler and off-board the cryocooler mounting plate. By comparing the SAMS-FF measured vibrations on-board and off-board the NICMOS cryocooler, HST engineers could assess the cryocooler g-jitter effects on the HST line-of-sight requirements. The acceleration records from both SAMS-FF accelerometers were analyzed and significant features of the microgravity environment are detailed in this report.

McPherson, Kevin↗

NASA NTRS2015

Ultrafast High Accuracy PCRTM_SOLAR Model for Cloudy Atmosphere

An ultrafast high accuracy PCRTM_SOLAR model is developed based on PCA compression and principal component-based radiative transfer model (PCRTM). A fast algorithm for simulation of multi-scattering properties of cloud and/or aerosols is integrated into the fast infrared PCRTM. We completed radiance simulation and training for instruments, such as IASI, AIRS, CrIS, NASTI and SHIS, under diverse conditions. The new model is 5 orders faster than 52-stream DISORT with very high accuracy for cloudy sky radiative transfer simulation. It is suitable for hyperspectral remote data assimilation and cloudy sky retrievals.

Yang, Qiguang↗