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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 811 records · Page 45

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NASA NTRS2011

Common Bolted Joint Analysis Tool

Common Bolted Joint Analysis Tool (comBAT) is an Excel/VB-based bolted joint analysis/optimization program that lays out a systematic foundation for an inexperienced or seasoned analyst to determine fastener size, material, and assembly torque for a given design. Analysts are able to perform numerous what-if scenarios within minutes to arrive at an optimal solution. The program evaluates input design parameters, performs joint assembly checks, and steps through numerous calculations to arrive at several key margins of safety for each member in a joint. It also checks for joint gapping, provides fatigue calculations, and generates joint diagrams for a visual reference. Optimum fastener size and material, as well as correct torque, can then be provided. Analysis methodology, equations, and guidelines are provided throughout the solution sequence so that this program does not become a "black box:" for the analyst. There are built-in databases that reduce the legwork required by the analyst. Each step is clearly identified and results are provided in number format, as well as color-coded spelled-out words to draw user attention. The three key features of the software are robust technical content, innovative and user friendly I/O, and a large database. The program addresses every aspect of bolted joint analysis and proves to be an instructional tool at the same time. It saves analysis time, has intelligent messaging features, and catches operator errors in real time.

Imtiaz, Kauser↗

DOE OSTI2021

Graph-Based Approaches for Predicting Solvation Energy in Multiple Solvents: Open Datasets and Machine Learning Models

The solvation properties of molecules, often estimated using quantum chemical simulations, are important in the synthesis of energy storage materials, drugs, and industrial chemicals. Here, we develop machine learning models of solvation energies to replace expensive quantum chemistry calculations with inexpensive-to-compute message-passing neural network models that require only the molecular graph as inputs. Our models are trained on a new database of solvation energies for 130,258 molecules taken from the QM9 dataset computed in five solvents (acetone, ethanol, acetonitrile, dimethyl sulfoxide, and water) via an implicit solvent model. Our best model achieves a mean absolute error of 0.5 kcal/mol for molecules with nine or fewer non-hydrogen atoms and 1 kcal/mol for molecules with between 10 and 14 non-hydrogen atoms. We make the entire dataset of 651,290 computed entries openly available and provide simple web and programmatic interfaces to enable others to run our solvation energy model on new molecules. This model calculates the solvation energies for molecules using only the SMILES string and also provides an estimate of whether each molecule is within the domain of applicability of our model. We envision that the dataset and models will provide the functionality needed for the rapid screening of large chemical spaces to discover improved molecules for many applications.

25 ENERGY STORAGE↗

NASA NTRS2005

Identifying Objects via Encased X-Ray-Fluorescent Materials - the Bar Code Inside

Systems for identifying objects by means of x-ray fluorescence (XRF) of encased labeling elements have been developed. The XRF spectra of objects so labeled would be analogous to the external bar code labels now used to track objects in everyday commerce. In conjunction with computer-based tracking systems, databases, and labeling conventions, the XRF labels could be used in essentially the same manner as that of bar codes to track inventories and to record and process commercial transactions. In addition, as summarized briefly below, embedded XRF labels could be used to verify the authenticity of products, thereby helping to deter counterfeiting and fraud. A system, as described above, is called an encased core product identification and authentication system (ECPIAS). The ECPIAS concept is a modified version of that of a related recently initiated commercial development of handheld XRF spectral scanners that would identify alloys or detect labeling elements deposited on the surfaces of objects. In contrast, an ECPIAS would utilize labeling elements encased within the objects of interest. The basic ECPIAS concept is best illustrated by means of an example of one of several potential applications: labeling of cultured pearls by labeling the seed particles implanted in oysters to grow the pearls. Each pearl farmer would be assigned a unique mixture of labeling elements that could be distinguished from the corresponding mixtures of other farmers. The mixture would be either incorporated into or applied to the surfaces of the seed prior to implantation in the oyster. If necessary, the labeled seed would be further coated to make it nontoxic to the oyster. After implantation, the growth of layers of mother of pearl on the seed would encase the XRF labels, making these labels integral, permanent parts of the pearls that could not be removed without destroying the pearls themselves. The XRF labels would be read by use of XRF scanners, the spectral data outputs of which would be converted to alphanumeric data in a digital equivalent data system (DEDS), which is the subject of the previous article. These alphanumeric data would be used to track the pearls through all stages of commerce, from the farmer to the retail customer.

Schramm, Harry F.↗

NASA NTRS2006

Shuttle Damage/Repair from the Perspective of Hypersonic Boundary Layer Transition - Experimental Results

An overview is provided of the experimental wind tunnel program conducted at the NASA Langley Research Center Aerothermodynamics Laboratory in support of an agency-wide effort to prepare the Shuttle Orbiter for Return-to-Flight. The effect of an isolated protuberance and an isolated rectangular cavity on hypersonic boundary layer transition onset on the windward surface of the Shuttle Orbiter has been experimentally characterized. These experimental studies were initiated to provide a protuberance and cavity effects database for developing hypersonic transition criteria to support on-orbit disposition of thermal protection system damage or repair. In addition, a synergistic experimental investigation was undertaken to assess the impact of an isolated mass-flow entrainment source (simulating pyrolysis/outgassing from a proposed tile repair material) on boundary layer transition. A brief review of the relevant literature regarding hypersonic boundary layer transition induced from cavities and localized mass addition from ablation is presented. Boundary layer transition results were obtained using 0.0075-scale Orbiter models with simulated tile damage (rectangular cavities) of varying length, width, and depth and simulated tile damage or repair (protuberances) of varying height. Cavity and mass addition effects were assessed at a fixed location (x/L = 0.3) along the model centerline in a region of near zero pressure gradient. Cavity length-to-depth ratio was systematically varied from 2.5 to 17.7 and length-to-width ratio of 1 to 8.5. Cavity depth-to-local boundary layer thickness ranged from 0.5 to 4.8. Protuberances were located at several sites along the centerline and port/starboard attachment lines along the chine and wing leading edge. Protuberance height-to-boundary layer thickness was varied from approximately 0.2 to 1.1. Global heat transfer images and heating distributions of the Orbiter windward surface using phosphor thermography were used to infer the state of the boundary layer (laminar, transitional, or turbulent). Test parametrics include angles-of-attack of 30 deg and 40 deg, sideslip angle of 0 deg, freestream Reynolds numbers from 0.02x106 to 7.3x106 per foot, edge-to-wall temperature ratio from 0.4 to 0.8, and normal shock density ratios of approximately 5.3, 6.0, and 12 in Mach 6 air, Mach 10 air, and Mach 6 CF4, respectively. Testing to simulate the effects of ablation from a proposed tile repair concept indicated that transition was not a concern. The experimental protuberance and cavity databases highlighted in this report were used to formulate boundary layer transition correlations that were an integral part of an analytical process to disposition observed Orbiter TPS damage during STS- 114.

Horvath, Thomas J.↗

NASA NTRSDate not supplied

Updates on the Debrisat Hypervelocity Experiment and Characterization of Fragments in Support of Environmental Models

To develop, maintain, and update orbital debris environmental and break-up models, such as the NASA Orbital Debris Engineering Model (ORDEM) and the NASA Standard Satellite Breakup Model (SSBM), the NASA Orbital Debris Program Office (ODPO) relies on the most recent validated datasets from various measurement sources, both laboratory and environmental. One key project that will provide insight for break-up events using modern-day spacecraft materials and construction techniques is the DebriSat laboratory hypervelocity-impact test. Based on the mass of the target, the projectile, and the impact velocity, the expected number of fragments greater than 2 mm, generated using the NASA SSBM, was estimated to be close to 85,000. To date, the DebriSat fragment database continues to grow, with over 200,000 fragments collected that will help inform updates to the SSBM. Additionally, the growing fragment ensemble will support key parameters for the next release of NASA’s environmental models, employing fragment shapes, densities, and size distributions. To further support these environmental models, specifically the size parameter used in ground-based optical measurements, optical characterization on a subset of DebriSat fragments is being conducted in ODPO’s Optical Measurement Center (OMC). Broadband bidirectional reflectance distribution (BRDF) measurements will provide insight into the optical-based NASA Size Estimation Model (OSEM). The OSEM equates an object’s brightness to size (e.g., diameter of a disk or sphere) given several assumed parameters, including a defined phase function, albedo, and range. To address the first defined parameter, the ODPO has been using ray-tracing software to simulate light conditions in the OMC and to generate phase functions (i.e., specular, Lambertian, and experimentally-derived) of known shapes, materials, and sizes. This simulated data, in addition to the experimentally derived measurements collected in the OMC, will aid in determining whether a new phase function would be suitable for an updated OSEM. The OSEM also assumes a single-value albedo, thus pre-impact spectral measurements on a subset of DebriSat materials were acquired for baseline material characterization and to provide insight into spacecraft material taxonomies. This DebriSat spectral data, along with spectral measurements from other known spacecraft material samples, will allow for better analyses of albedo variations and the effect on size calculations of defined laboratory targets, thus further supporting OSEM updates. This paper provides an overview of DebriSat, the status of the project, updates on the parameter distributions, an overview of the NASA SSBM, and ongoing fragment characterization efforts within the OMC.

Heather Cowardin↗

NASA NTRSDate not supplied

Updates on the DebriSat Hypervelocity Experiment and Characterization of Fragments in Support of Environmental Models

To develop, maintain, and update orbital debris environmental and break-up models, such as the NASA Orbital Debris Engineering Model (ORDEM) and the NASA Standard Satellite Breakup Model (SSBM), the NASA Orbital Debris Program Office (ODPO) relies on the most recent validated datasets from various measurement sources, both laboratory and environmental. One key project that will provide insight for break-up events using modern-day spacecraft materials and construction techniques is the DebriSat laboratory hypervelocity-impact test. Based on the mass of the target, the projectile, and the impact velocity, the expected number of fragments greater than 2 mm, generated using the NASA SSBM, was estimated to be close to 85,000. To date, the DebriSat fragment database continues to grow, with over 200,000 fragments collected that will help inform updates to the SSBM. Additionally, the growing fragment ensemble will support key parameters for the next release of NASA’s environmental models, employing fragment shapes, densities, and size distributions. To further support these environmental models, specifically the size parameter used in ground-based optical measurements, optical characterization on a subset of DebriSat fragments is being conducted in ODPO’s Optical Measurement Center (OMC). Broadband bidirectional reflectance distribution (BRDF) measurements will provide insight into the optical-based NASA Size Estimation Model (OSEM). The OSEM equates an object’s brightness to size (e.g., diameter of a disk or sphere) given several assumed parameters, including a defined phase function, albedo, and range. To address the first defined parameter, the ODPO has been using ray-tracing software to simulate light conditions in the OMC and to generate phase functions (i.e., specular, Lambertian, and experimentally-derived) of known shapes, materials, and sizes. This simulated data, in addition to the experimentally derived measurements collected in the OMC, will aid in determining whether a new phase function would be suitable for an updated OSEM. The OSEM also assumes a single-value albedo, thus preimpact spectral measurements on a subset of DebriSat materials were acquired for baseline material characterization and to provide insight into spacecraft material taxonomies. This DebriSat spectral data, along with spectral measurements from other known spacecraft material samples, will allow for better analyses of albedo variations and the effect on size calculations of defined laboratory targets, thus further supporting OSEM updates. This paper provides an overview of DebriSat, the status of the project, updates on the parameter distributions, an overview of the NASA SSBM, and ongoing fragment characterization efforts within the OMC.

Heather Cowardin↗

DOE OSTI2024

Multicode benchmark on simulated Ti K-edge x-ray absorption spectra of Ti-O compounds

X-ray absorption spectroscopy (XAS) is an element-specific materials characterization technique that is sensitive to structural and electronic properties. First-principles simulated XAS has been widely used as a powerful tool to interpret experimental spectra and draw physical insights. Recently, there has also been growing interest in building computational XAS databases to enable data analytics and machine learning applications. However, there are non-trivial differences among commonly used XAS simulation codes, both in underlying theoretical formalism and in technical implementation. Reliable and reproducible computational XAS databases require systematic benchmark studies. In this work, we benchmarked Ti K-edge XAS simulations of ten representative Ti-O binary compounds, which we refer to as the Ti-O-10 dataset, using three state-of-the-art codes: XSPECTRA, OCEAN and exciting. We systematically studied the convergence behavior with respect to the input parameters and developed a workflow to automate and standardize the calculations to ensure converged spectra. Our benchmark comparison considers a 35 eV spectral range starting from the K-edge onset, representative of widely used near-edge spectra. Quantitative comparison over this range is based on Spearman’s rank correlation score (r sp ). Our results show: (1) the two Bethe-Salpeter equation (BSE) codes (OCEAN and exciting) have excellent agreement with an average $r$ $sp$ of 0.998; (2) good agreement is obtained between the core-hole potential code (XSPECTRA) and BSE codes (OCEAN and exciting) with an average $r$ $sp$ of 0.990, and this smaller $r$ $sp$ reflects the noticeable differences in the main edge spectral shape that can be primarily attributed to the difference in the strength of the screened core-hole potential; (3) simulations from both methods overall reproduce well the main experimental spectral features of rutile and anatase, and the different treatments of the screened core-hole potential have visible impact on pre-edge intensities and the peak ratio of the main edge; (4) there exist moderate differences in the relative edge alignment of the three codes with a standard deviation of about 0.2 eV, which arise from multiple contributions including the frozen core approximation, final state effects, and different approximations used for the self-energy correction. In conclusion, our benchmark study provides important standards for first-principles XAS simulations with broad impact in data-driven XAS analysis.

36 MATERIALS SCIENCE↗

DOE OSTI2025

EDX ClaiMM

EDX ClaiMM is a centralized data & analytical platform designed to revolutionize U.S. critical minerals and materials (CMM) activities. By providing a robust digital infrastructure, ClaiMM will accelerate the combination, leveraging, and rapid utilization of vital data, advanced tools, and cutting-edge research advancements in CMM. This adaptive digital research hub connects the CMM community to essential knowledge products and offers access to interoperable datasets, databases, models, software, and tools from the National Energy Technology’s (NETL’s) Energy Data eXchange (EDX) and other authoritative sources, serving both public and private sectors. EDX ClaiMM delivers AI-informed solutions to address fundamental knowledge gaps and fosters the innovation of new techniques for enhanced characterization and recovery of CMMs within the U.S. By leveraging cloud-hosted, scalable digital infrastructure, ClaiMM meets public–private applied energy needs. It equips the CMM community with priority digital resources that harness on-site and cloud compute capabilities, enabling big data storage, advanced processing, analytics, and visualization.

Critical Materials; Critical Minerals; Rare Earth ↗

DOE OSTI2026

Solar Radiation Research Laboratory (SRRL) Core Project Final Report: Fiscal Years 2022-2024

The Solar Radiation Research Laboratory (SRRL) at the National Laboratory of the Rockies (NLR) is a world-leading solar calibration and measurement facility and maintains and disseminates the World Radiation Reference (essentially the W/m2) for the United States that is essential for traceable and accurate measurements of solar radiation at all solar generation facilities. SRRL operates two calibration facilities that meet International Standards Organization-17025 (ISO-17025) standards and provide unique high-quality calibrations to NREL and other U.S. Department of Energy laboratories. The Baseline Measurement System (BMS) at SRRL provides a high-quality record of solar irradiance and surface meteorological conditions. SRRL capabilities are used to develop (1) improved methods for the calibration of solar radiometers; (2) new standards through the ISO, the International Electrotechnical Commission (IEC), and the American Standards for Testing of Materials (ASTM) International; (c) solar radiation and meteorological models; and (d) advanced instrumentation and methods for operating solar measurement stations. The SRRL datasets are also critical for the validation of new models and datasets, such as the National Solar Radiation Database (NSRDB). The research and development of solar radiation measurement systems and resource modeling techniques are essential for advancing the scientific basis for producing reliable resource data. Specifically, the spatial, temporal, and spectral (wavelength dependency) characteristics of the solar resource are required in several different time frames for various project phases.

14 SOLAR ENERGY↗

NASA NTRS1990

In-flight investigation of shuttle tile pressure orifice installations

To determine shuttle orbiter wing loads during ascent, wing load instrumentation was added to Columbia (OV-102). This instrumentation included strain gages and pressure orifices on the wing. The loads derived from wing pressure measurements taken during STS 61-C did not agree with those derived from strain gage measurements or with the loads predicted from the aerodynamic database. Anomalies in the surface immediately surrounding the pressure orifices in the thermal protection system (TPS) tiles were one possible cause of errors in the loads derived from wing pressure measurements. These surface anomalies were caused by a ceramic filler material which was installed around the pressure tubing. The filler material allowed slight movement of the TPS tile and pressure tube as the airframe flexed and bent under aerodynamic loads during ascent and descent. Postflight inspection revealed that this filler material had protruded from or receeded beneath the surface, causing the orifice to lose its flushness. Flight tests were conducted at NASA Ames Research Center Dryden Flight Research Facility to determine the effects of any anomaly in surface flushness of the orifice installation on the measured pressures at Mach numbers between 0.6 and 1.4. An F-104 aircraft with a flight test fixture mounted beneath the fuselage was used for these flights. Surface flushness anomalies typical of those on the orbiter after flight (STA 61-C) were tested. Also, cases with excessive protrusion and recession of the filler material were tested. This report shows that the anomalies in STS 61-C orifice installations adversely affected the pressure measurements. But the magnitude of the affect was not great enough to account for the discrepancies with the strain gage measurements and the aerodynamic predictions.

Moes, Timothy R.↗

NASA NTRS1993

Topographic Characterization

The National Aeronautics and Space Administration (NASA), other government agencies, and private industry have requirements to map and analyze 3-dimensional surfaces of varying regularity and material composition. This requires a high fidelity, 3-dimensional description of the work space. In cases where complete and current information about the space is not available, topographic characterization allows on-line initialization and/or modification of the work space database. The mapping environment is often challenging with regard to lighting, radiation, temperature, atmosphere, and causticity. This paper describes a system that provides topographic characterization based on fusing intensity and depth information, and describes the application of this technique for inspection of Shuttle thermal tiles.

Goode, Plesent W.↗

NASA NTRSDate not supplied

Investigation of Prophage Regions of Bacterial Strains Isolated from the International Space Station (ISS)

Space flight agencies are planning missions back to the Moon and to Mars. When sending humans into space, it is impossible to separate them from microorganisms, either in their associated microbiome or in the spacecraft environment, which are modified through the movement of genetic material. Bacteriophages, small viruses that invade and replicate within bacterial cells, play a central role in the genetic composition and evolution of microorganisms. Lysogenic bacteriophages can insert themselves into the DNA of their bacterial hosts, forming prophage regions, which can also transfer genes from previous hosts. Thus, we aimed to identify and classify all prophages from twelve bacterial species cultured from the International Space Station (ISS) from 2017 to 2018. We determined representative bacterial strains for each species, whose genomes were analyzed to identify prophage regions. Complete prophages were identified through database searches and the number of prophage regions were compared to terrestrial analogs. Additionally, prophage region and genome sizes were compared for each species, identifying the percentage of bacteriophage DNA in each genome. We determined that the prophage-susceptible bacterial species isolated from the ISS had a higher number of prophage regions when compared to terrestrial analogs, as well as having a larger percentage of their genomes made up of prophage material. Of the eighteen complete prophages identified, 72.2% were of family Siphoviridae and 27.8% were of family Myoviridae. Only one of the prophages had a BLAST similarity over 80%, suggesting that the remainder of prophages are novel species. These results imply that there is a higher rate of prophage transduction and lysogeny during spaceflight, and that the prophages present are novel.

Phage↗

DOE OSTI2021

Electronic Structure Calculations for Improving Catalyst Design for Use in the Hybrid Sulfur Cycle

The hybrid sulfur cycle is a promising means for efficient production of large quantities of hydrogen with a small carbon footprint. However, many challenges remain in designing catalysts that are stable at high temperatures and have high sulfur tolerance. Theoretical calculations can provide fundamental insights at the electronic scale to improve our understanding of reaction mechanisms and surface energetics, thereby facilitating improved catalyst design. Here, density functional theory was used to explore the reaction energetics of the hybrid sulfur cycle on Pt, Au, and Pt - Au surfaces. A database of information has been built that contains calculations from which adsorption energetics and density of states information can be extracted.

36 MATERIALS SCIENCE↗

DOE OSTI2023

The Design and Implementation of a Secure Datastore Based on Ethereum Smart Contract

In this paper, we present a secure datastore based on an Ethereum smart contract. Our research is guided by three research questions. First, we will explore to what extend a smart-contract-based datastore should resemble a traditional database system. Second, we will investigate how to store the data in a smart-contract-based datastore for maximum flexibility while minimizing the gas consumption. Third, we seek answers regarding whether or not a smart-contract-based datastore should incorporate complex processing such as data encryption and data analytic algorithms. The proposed smart-contract-based datastore aims to strike a good balance between several constraints: (1) smart contracts are publicly visible, which may create a confidentiality concern for the data stored in the datastore; (2) unlike traditional database systems, the Ethereum smart contract programming language (i.e., Solidity) offers very limited data structures for data management; (3) all operations that mutate the blockchain state would incur financial costs and the developers for smart contracts must make sure sufficient gas is provisioned for every smart contract call, and ideally, the gas consumption should be minimized. Our investigation shows that although it is essential for a smart-contract-based datastore to offer some basic data query functionality, it is impractical to offer query flexibility that resembles that of a traditional database system. Furthermore, we propose that data should be structured as tag-value pairs, where the tag serves as a non-unique key that describes the nature of the value. We also conclude that complex processing should not be allowed in the smart contract due to the financial burden and security concerns. The tag-based secure datastore designed this way also defines its applicative perimeter, i.e., only applications that align with our strategy would find the proposed datastore a good fit. Those that would rather incur higher financial cost for more data query flexibility and/or less user burden on data pre- and post-processing would find the proposed database too restrictive.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2022

MISPR : an open-source package for high-throughput multiscale molecular simulations

Computational tools provide a unique opportunity to study and design optimal materials by enhancing our ability to comprehend the connections between their atomistic structure and functional properties. However, designing materials with tailored functionalities is complicated due to the necessity to integrate various computational-chemistry software (not necessarily compatible with one another), the heterogeneous nature of the generated data, and the need to explore vast chemical and parameter spaces. The latter is especially important to avoid bias in scattered data points-based models and derive statistical trends only accessible by systematic datasets. Here, we introduce a robust high-throughput multi-scale computational infrastructure coined MISPR (Materials Informatics for Structure–Property Relationships) that seamlessly integrates classical molecular dynamics (MD) simulations with density functional theory (DFT). By enabling high-performance data analytics and coupling between different methods and scales, MISPR addresses critical challenges arising from the needs of automated workflow management and data provenance recording. The major features of MISPR include automated DFT and MD simulations, error handling, derivation of molecular and ensemble properties, and creation of output databases that organize results from individual calculations to enable reproducibility and transparency. In this work, we describe fully automated DFT workflows implemented in MISPR to compute various properties such as nuclear magnetic resonance chemical shift, binding energy, bond dissociation energy, and redox potential with support for multiple methods such as electron transfer and proton-coupled electron transfer reactions. The infrastructure also enables the characterization of large-scale ensemble properties by providing MD workflows that calculate a wide range of structural and dynamical properties in liquid solutions. MISPR employs the methodologies of materials informatics to facilitate understanding and prediction of phenomenological structure–property relationships, which are crucial to designing novel optimal materials for numerous scientific applications and engineering technologies.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Machine learning surrogates for ion energy–angle distributions in thermal and RF plasma sheaths

Ion energy–angle distributions (IEADs) at material surfaces are a critical input for plasma–material interaction (PMI) studies in fusion devices, yet they are computationally expensive to obtain using particle-in-cell (PIC) simulations. In this work, we develop a machine learning surrogate based on a deep deconvolutional neural network (DDeCNN) trained on large databases generated with the hPIC2 code. The surrogate is capable of reconstructing IEADs from sheath parameters for both thermal and radio-frequency (RF) plasmas, including cases with multiple ion species. Across thousands of test cases, the model achieves high accuracy, with over 97 % of predictions classified as good or average based on standard error metrics (MAE, MSE, L2). Even in the more challenging RF and multi-species regimes, the surrogate reliably captures the multi-peak structure of PIC results. Once trained, the surrogate produces IEADs in milliseconds on a common workstation, yielding speedups of six to seven orders of magnitude compared with running a full PIC simulation. This computational gain enables dense parameter scans and direct coupling of IEAD predictions with PMI and erosion models on whole-device scales in fusion-relevant conditions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2023

Efficient computational design of two-dimensional van der Waals heterostructures: Band alignment, lattice mismatch, and machine learning

Here, we develop a computational database, website applications (web-apps), and machine-learning (ML) models to accelerate the design and discovery of two-dimensional (2D) heterostructures. Using density functional theory (DFT) based lattice parameters and electronic band energies for 674 nonmetallic exfoliable 2D materials, we generate 226 779 possible bilayer heterostructures. We classify these heterostructures into type-I, -II, and -III systems according to Anderson’s rule, which is based on the relative band alignments of the noninteracting monolayers. We find that type II is the most common and type III the least common heterostructure type. We subsequently analyze the chemical trends for each heterostructure type in terms of the Periodic Table of constituent elements. The band alignment data can also be used for identifying photocatalysts and high-work-function 2D metals for contacts. We validate our results by comparing them to experimental data as well as hybrid-functional predictions. Additionally, we carry out DFT calculations of a few selected systems (MoS 2 /WSe 2 , MoS 2 /h-BN, and MoSe 2 /CrI 3 ), to compare the band-alignment description with the predictions from Anderson’s rule. We develop web-apps to enable users to virtually create combinations of 2D materials and predict their properties. Additionally, we use ML tools to predict band-alignment information for 2D materials. The web-apps, tools, and associated data will be distributed through the JARVIS-HETEROSTRUCTURE website. Our analysis, results, and the developed web-apps can be applied to the screening and design applications, such as finding alternative photocatalysts, photodetectors, and high-work-function (WF) 2D-metal contacts.

2-dimensional systems↗

NASA NTRS1999

A New Compendium of Unsteady Aerodynamic Test Cases for CFD: Summary of AVT WG-003 Activities

With the continuous progress in hardware and numerical schemes, Computational Unsteady Aerodynamics (CUA), that is, the application of Computational Fluid Dynamics (CFD) to unsteady flowfields, is slowly finding its way as a useful and reliable tool (turbulence and transition modeling permitting) in the aircraft, helicopter, engine and missile design and development process. Before a specific code may be used with confidence it is essential to validate its capability to describe the physics of the flow correctly, or at least to the level of approximation required, for which purpose a comparison with accurate experimental data is needed. Unsteady wind tunnel testing is difficult and expensive; two factors which dramatically limit the number of organizations with the capability and/or resources to perform it. Thus, unsteady experimental data is scarce, often classified and scattered in diverse documents. Additionally, access to the reports does not necessarily assure access to the data itself. The collaborative effort described in this paper was conceived with the aim of collecting into a single easily accessible document as much quality data as possible. The idea is not new. In the early 80's NATO's AGARD (Advisory Group for Aerospace Research & Development) Structures and Material Panel (SMP) produced AGARD Report No. 702 "Compendium of Unsteady Aerodynamic Measurements", which has found and continues to find extensive use within the CUA Community. In 1995 AGARD's Fluid Dynamics Panel (FDP) decided to update and expand the former database with new geometries and physical phenomena, and launched Working Group WG-22 on "Validation Data for Computational Unsteady Aerodynamic Codes". Shortly afterwards AGARD was reorganized as the RTO (Research and Technology Organization) and the WG was renamed as AVT (Applied Vehicle Technolology) WG-003. Contributions were received from AEDC, BAe, DLR, DERA, Glasgow University, IAR, NAL, NASA, NLR, and ONERA. The final publication with the results of the exercise is expected in the second part of 1999. The aim of the present paper is to announce and present the new database to the Aeroelasticity community. It is also intended to identify, together with one of the groups of end users it targets, deficiencies in the compendium that should be addressed by means of new wind tunnel tests or by obtaining access to additionally existing data.

Ruiz-Calavera, Luis P.↗