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At least 685 records · Page 38

All sources NASA NTRS DOE OSTI

DOE OSTI2022

Exploring two-dimensional van der Waals heavy-fermion material: Data mining theoretical approach

Abstract The discovery of two-dimensional (2D) van der Waals (vdW) materials often provides interesting playgrounds to explore novel phenomena. One of the missing components in 2D vdW materials is the intrinsic heavy-fermion systems, which can provide an additional degree of freedom to study quantum critical point (QCP), unconventional superconductivity, and emergent phenomena in vdW heterostructures. Here, we investigate 2D vdW heavy-fermion candidates through the database of experimentally known compounds based on dynamical mean-field theory calculation combined with density functional theory (DFT+DMFT). We have found that the Kondo resonance state of CeSiI does not change upon exfoliation and can be easily controlled by strain and surface doping. Our result indicates that CeSiI is an ideal 2D vdW heavy-fermion material and the quantum critical point can be identified by external perturbations.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Accelerated Discovery and Design of Ultralow Lattice Thermal Conductivity Materials Using Chemical Bonding Principles

Semiconductors with very low lattice thermal conductivities are highly desired for applications relevant to thermal energy conversion and management, such as thermoelectrics and thermal barrier coatings. Although the crystal structure and chemical bonding are known to play vital roles in shaping heat transfer behavior, material design approaches of lowering lattice thermal conductivity using chemical bonding principles are uncommon. In this work, an effective strategy of weakening interatomic interactions and therefore suppressing lattice thermal conductivity based on chemical bonding principles is presented and a high-efficiency approach of discovering low κ L materials by screening the local coordination environments of crystalline compounds is developed. The resulting first-principles calculations uncover 30 hitherto unexplored compounds with (ultra)low lattice thermal conductivities from 13 prototype crystal structures contained in the Inorganic Crystal Structure Database. Furthermore, an approach of rationally designing high-performance thermoelectrics is demonstrated by additionally incorporating cations with stereochemically active lone-pair electrons. Here these results not only provide atomic-level insights into the physical origin of the low lattice thermal conductivity in a large family of copper/silver-based compounds but also offer an efficient approach to discover and design materials with targeted thermal transport properties.

36 MATERIALS SCIENCE↗

NASA NTRS2008

Non-Destructive Evaluation of Materials via Ultraviolet Spectroscopy

A document discusses the use of ultraviolet spectroscopy and imaging for the non-destructive evaluation of the degree of cure, aging, and other properties of resin-based composite materials. This method can be used in air, and is portable for field use. This method operates in reflectance, absorbance, and luminescence modes. The ultraviolet source is used to illuminate a composite surface of interest. In reflectance mode, the reflected response is acquired via the imaging system or via the spectrometer. The spectra are analyzed for organic compounds (conjugated organics) and inorganic compounds (semiconducting band-edge states; luminescing defect states such as silicates, used as adhesives for composite aerospace applications; and metal oxides commonly used as thermal coating paints on a wide range of spacecraft). The spectra are compared with a database for variation in conjugation, substitution, or length of molecule (in the case of organics) or band edge position (in the case of inorganics). This approach is useful in the understanding of material quality. It lacks the precision in defining the exact chemical structure that is found in other materials analysis techniques, but it is advantageous over methods such as nuclear magnetic resonance, infrared spectroscopy, and chromatography in that it can be used in the field to assess significant changes in chemical structure that may be linked to concerns associated with weaknesses or variations in structural integrity, without disassembly of or destruction to the structure of interest.

Pugel, Betsy↗

NASA NTRS2019

Extreme-Temperature Carbon- and Ceramic-Matrix Composite Nozzle Extensions for Liquid Rocket Engines

The United States (US) National Aeronautics and Space Administration (NASA) and its US industry partners are developing extreme-temperature composite nozzle extensions for a variety of cryogenic liquid rocket engine propulsion systems. Applications under consideration at the NASA Marshall Space Flight Center (MSFC) include launch vehicle (upper stage), in-space, and lunar lander descent/ascent propulsion systems. Composite material systems of interest include carbon-carbon (C-C) and carbon/silicon-carbide (C-SiC) composites, as well as modified versions of such composites (coatings, mixed matrices, oxidation inhibitors, etc.). Missions addressed include access to low Earth orbit, the lunar surface, and more distant destinations. Cryogenic upper-stage and in-space liquid rocket engines are optimized for performance through the use of high area ratio nozzles to fully expand combustion gases to low exit pressures, increasing exhaust velocities. As a result of the large size of such nozzles, and the related engine performance requirements, composite nozzle extensions are being considered to reduce mass impacts. Currently, metallic and foreign composite nozzle extensions used on the Atlas V, Delta IV, Falcon 9, and Ariane 5 launch vehicles represent the state-of-the-art. Such extensions are limited to use at or slightly above 2000°F (1093°C). Materials under development by MSFC and its industry partners have the potential to operate at temperatures up to (or above) 4250°F (2343°C). Marshall Space Flight Center efforts are aimed at (a) further developing the technology and databases needed to enable the use of composite nozzle extensions on cryogenic liquid rocket engines, (b) developing and demonstrating low-cost capabilities for testing and qualifying such nozzle extensions, and (c) advancing the US domestic supply chain for nozzle extensions. Through the Small Business Innovation Research (SBIR) and Small Business Technology Transfer (STTR) Programs, low-level internal MSFC research projects, and teaming arrangements with domestic industry partners, composite material design, development, hot-fire test, and evaluation efforts are progressing. Hot- fire engine tests of subscale hardware have been conducted using oxygen/hydrogen (LOX/H2), oxygen/methane (LOX/CH4), and oxygen/kerosene (LOX/RP-1) propellants. These engine tests at MSFC have enabled the evaluation of both heritage and state-of-the-art material systems, demonstrating the initial capabilities of the extreme temperature materials and their fabrication methods. Recent, ongoing, and potential future work supporting cryogenic propulsion systems development will be presented. The composite nozzle extension technology and test capabilities being developed are intended to support both NASA and US Department of Defense requirements, as well as those of the broader Commercial Space industry.

Valentine, Peter G.↗

DOE OSTI2021

Machine Learning Screening of Metal-Ion Battery Electrode Materials

Here, in this work we present deep neural network regression machine learning models (ML) for predicting the average voltage and the percentage change in volume of battery electrodes upon charging and discharging with metal ions. Our models exhibit good performance as measured by the average mean absolute error obtained from a 10-fold cross-validation as well as on independent test sets. We further assess the robustness our ML models by investigating their screening potential beyond the training database. We produce novel Na-ion electrodes by systematically replacing Li-ions in the original database by Na-ions, and then selecting a set of 22 electrodes that exhibit a good performance in energy density as well as small volume variations upon charging and discharging, as predicted by the machine learning model. The ML predictions for these new materials are then compared to quantum-mechanics based calculations. Our results reaffirm the significant role of machine learning techniques in the exploration of materials for battery applications.

,electrode volume change↗

DOE OSTI2025

Charpy Impact Characterization of Surveillance Specimens Harvested from Palisades High Fluence A-60 Capsule

Located on the shores of Lake Michigan, the Palisades Nuclear Generating Station (PNGS) was a nuclear power plant that operated in Covert Township, Michigan. The plant had a single pressurized water reactor that produced electricity for the region. The PNGS was shut down in 2022 after more than four decades of service. The PNGS included in its surveillance program a surveillance capsule, designated A-60, containing specimens of a weld metal with nickel content of about 1.36 wt% and copper content of about 0.25 wt%. The capsule was removed from its surveillance position in early 1995 and has been resident in the spent fuel pool since that time. This capsule was irradiated to a fluence of 1.96×10 20 n/cm 2 (E>1MeV) that is equivalent for more than 150 effective full power years (EFPYs) for the US reactor pressure vessel (RPV) fleet. The material is also of special interest because of its very high nickel content and potential for development of NiMnSi (nickel-manganese-silicon) precipitates. Combination of very high fluence and very high Ni and Cu content makes the material in this capsule of great interest as benchmark for currently developing embrittlement trend curves (ETC) aiming to predict embrittlement at high fluences. Multi-year efforts by the Light Water Reactor Sustainability (LWRS) Program personnel from the Materials Research Pathway (MRP) to harvest this capsule finally succeeded in 2023. As a result, the Westinghouse Electric Company (WEC) through contract with Oak Ridge National Laboratory (ORNL) came to PNGS site, retrieved the A-60 capsule, brought it to WEC Churchill hot cell facility, opened the capsule and sent all surveillance specimens in the capsule to ORNL for future characterization by July 2023. Total of 9 tensile and 48 Charpy specimens were inventoried in the ORNL hot cells. Testing plan has been developed based on available specimens. It includes hardness, tensile, Charpy impact, Mini-CT fracture toughness testing, in-situ thermal annealing, and microstructural characterization, including Atom Probe Tomography (APT). Charpy impact testing has been completed and results are presented in this report. Moreover, negotiations with Pressurized Water Reactors Owners Group (PWROG) and Westinghouse resulted in Westinghouse donating to ORNL a piece of archive weld and base metal such that unirradiated characterization of these materials can be performed as part of this project. Comparison of measured hardening and embrittlement has been performed and data are compared to available large database.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

NASA NTRS2001

Development of Core Cladding Fabrication Techniques for Phase I Fission Propulsion Systems

Phase I fission propulsion systems focus on safety, timely development, and affordability. Prototype and flight units can be tested at full thrust, using resistance heaters to closely simulate heat from a fission reaction. In Phase I ground testing, one goal is to establish a reliable and affordable manufacturing technique for fabricating a flight-like core. A refractory metal (Mo) has been suggested for the core substrate, primarily due to the existence of a significant database for Mo/LJ02 fuel. The core can be fabricated by bundling Mo tubes with a bonding system that meets preliminary test goals. These criteria include materials compatibility, ability to maintain thermal and structural integrity during 10,000 hours of operation, and fabrication with existing facilities. This paper describes an effort to investigate several fabrication techniques in a cost-effective manner. First, inexpensive materials were tested at low temperatures to determine the relative effectiveness of such techniques as welding, brazing, plating, and vacuum plasma spraying (VPSing). Promising techniques were chosen for further evaluation, including thermal and structural studies, using ceramic tubing at intermediate temperatures. The most desirable technique will be tested on actual Mo tubing at anticipated operating temperatures. This work is being performed by the National Aeronautics & Space Administration (NASA) at George C. Marshall Space Flight Center (MSFC), Los Alamos National Laboratory (LANL), and Advanced Methods & Materials (AMM), Inc.

Salvail, Patrick G.↗

NASA NTRS2013

NASA Tech Briefs, June 2013

Topics include: Cloud Absorption Radiometer Autonomous Navigation System - CANS, Software Method for Computed Tomography Cylinder Data Unwrapping, Re-slicing, and Analysis, Discrete Data Qualification System and Method Comprising Noise Series Fault Detection, Simple Laser Communications Terminal for Downlink from Earth Orbit at Rates Exceeding 10 Gb/s, Application Program Interface for the Orion Aerodynamics Database, Hyperspectral Imager-Tracker, Web Application Software for Ground Operations Planning Database (GOPDb) Management, Software Defined Radio with Parallelized Software Architecture, Compact Radar Transceiver with Included Calibration, Software Defined Radio with Parallelized Software Architecture, Phase Change Material Thermal Power Generator, The Thermal Hogan - A Means of Surviving the Lunar Night, Micromachined Active Magnetic Regenerator for Low-Temperature Magnetic Coolers, Nano-Ceramic Coated Plastics, Preparation of a Bimetal Using Mechanical Alloying for Environmental or Industrial Use, Phase Change Material for Temperature Control of Imager or Sounder on GOES Type Satellites in GEO, Dual-Compartment Inflatable Suitlock, Modular Connector Keying Concept, Genesis Ultrapure Water Megasonic Wafer Spin Cleaner, Piezoelectrically Initiated Pyrotechnic Igniter, Folding Elastic Thermal Surface - FETS, Multi-Pass Quadrupole Mass Analyzer, Lunar Sulfur Capture System, Environmental Qualification of a Single-Crystal Silicon Mirror for Spaceflight Use, Planar Superconducting Millimeter-Wave/Terahertz Channelizing Filter, Qualification of UHF Antenna for Extreme Martian Thermal Environments, Ensemble Eclipse: A Process for Prefab Development Environment for the Ensemble Project, ISS Live!, Space Operations Learning Center (SOLC) iPhone/iPad Application, Software to Compare NPP HDF5 Data Files, Planetary Data Systems (PDS) Imaging Node Atlas II, Automatic Calibration of an Airborne Imaging System to an Inertial Navigation Unit, Translating MAPGEN to ASPEN for MER, Support Routines for In Situ Image Processing, and Semi-Supervised Eigenbasis Novelty Detection.

Source record↗

DOE OSTI2024

Understanding Twinning and Deformation in High Entropy Alloys

On the one hand, multi-principal element alloys (MPEAs) have created a paradigm shift in alloy design due to large compositional space, whereas on the other, they have presented enormous computational challenges for theory-based materials design, especially density functional theory (DFT), which is inherently computationally expensive even for traditional dilute alloys. In this project, we developed a machine learning framework, namely PREDICT ( PR edict properties from E xisting D atabase I n C omplex alloys T erritory), that opens a pathway to predict elastic constants in large compositional space with little computational expense. The framework only relies on the DFT database of binary alloys and predicts Voigt–Reuss–Hill Young’s modulus, shear modulus, bulk modulus, elastic constants, and Poisson’s ratio in MPEAs. We show that the key descriptors of elastic constants are the A–B bond length and cohesive energy. The framework can predict elastic constants in hypothetical compositions as long as the constituent elements are present in the database, thereby enabling property exploration in multi-compositional systems. We illustrate predictions in a FCC Ni-Cu-Au-Pd-Pt system.

36 MATERIALS SCIENCE↗

DOE OSTI2020

A Collection of More than 900 Gas Mixture Adsorption Experiments in Porous Materials from Literature Meta-Analysis

Information on mixture adsorption equilibrium is vital in developing adsorption-based separation processes. Because measuring mixture adsorption is more difficult than measuring single-component adsorption, far more data of the latter kind are available. Previous efforts to compile experimental mixture adsorption data for gases have given data sets with at most a few dozen examples. Here, we report the results of systematic literature meta-analysis that produced a data set of more than 900 gas mixture adsorption experiments. This collection includes data from 125 different binary mixtures including 60 different molecular species and information from 333 different adsorbents. We refer to this data set as the Binary adsorption ISOtherm ExperimeNtal 2020 (BISON-20) Database. Because the BISON-20 data set enormously expands the number and variety of experimental results for binary gas adsorption that are readily available, it will be a useful resource for future efforts in developing new materials or processes for gas separations. As initial applications of the BISON-20 data set, we show how identifying replicate measurements can be used to assess the reliability of binary adsorption data, how the accuracy of Ideal Adsorbed Solution Theory (IAST) can be systematically tested using experimental data, and how trends in selectivity for gas separations across many materials can be examined.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Development of a Thermodynamic Database for Corrosion in Chloride MSRs

Control of the salt redox condition is the salient method for corrosion inhibition in molten salts. For chloride salt-fueled molten salt reactors of primary concern is the U(IV)/U(III) ratio, influenced directly by the Cl2 activity in the salt. Although thermodynamic assessments of MSR-relevant salts abound, none have included consideration of UCl4 which is essential to correctly describe the salt redox condition. This work reports the assessment of the NaCl-KCl-MgCl2 base salt with UCl3-UCl4 and corrosion chlorides involving Cr, Fe, and Ni as minor components and the resultant thermodynamic models. The effort utilized available thermodynamic measurements and phase equilibria complemented by differential scanning calorimetry determinations of phase equilibria. Example calculations explore the temperature and composition space to understand its influence on corrosion. The foregoing models are incorporated into an update of the Molten Salt Thermal Properties Database – Thermochemical which is publicly available.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2020

Fabrication of yttrium hydride for high-temperature moderator application

We report given the superior thermal stability and highly attainable hydrogen density, yttrium hydride is an excellent high-temperature moderator material in advanced thermal neutron spectrum reactors that require small core volumes. Large-scale, crack-free, bulk yttrium hydride is in high demand; however, fabrication of yttrium hydride is challenging and has not been demonstrated for nearly half century. The associated challenges are discussed herein. In response to these challenges, a hydriding system was designed and constructed at Oak Ridge National Laboratory and was used to successfully fabricate crack-free yttrium hydride in complex geometries at large scales. This was accomplished by precisely controlling the hydrogen’s partial pressure and the retort temperature, which was informed by the well-established thermodynamic properties of the binary H–Y system. Hydrogen content in as-fabricated hydride was determined by weight change, an approach which was considered reliable based on the use of ultra–high-purity yttrium, the absence of oxide phases up to levels detectable using x-ray diffraction (XRD), and the significant weight gain. Hydrogen distribution along one yttrium hydride rod was evaluated with XRD analysis on materials extracted from different locations on the rod. The results indicated a relatively homogeneous hydrogen distribution along the hydride rod, with <3% uncertainty in the fraction of the δ-phase hydride. In addition, significant efforts are being dedicated to establish a complete database summarizing the thermomechanical and physical properties of as-fabricated yttrium hydride and the irradiation response to facilitate its deployment as a high-temperature moderator in advanced nuclear reactors.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Instance Segmentation for Direct Measurements of Satellites in Metal Powders and Automated Microstructural Characterization from Image Data

In this work, we propose instance segmentation as a useful tool for image analysis in materials science. Instance segmentation is an advanced technique in computer vision which generates individual segmentation masks for every object of interest that is recognized in an image. Using an out-of-the-box implementation of Mask R-CNN, instance segmentation is applied to images of metal powder particles produced through gas atomization. Leveraging transfer learning allows for the analysis to be conducted with a very small training set of labeled images. As well as providing another method for measuring the particle size distribution, we demonstrate the first direct measurements of the satellite content in powder samples. After analyzing the results for the labeled data dataset, the trained model was used to generate measurements for a much larger set of unlabeled images. The resulting particle size measurements showed reasonable agreement with laser scattering measurements. The satellite measurements were self-consistent and showed good agreement with the expected trends for different samples. Finally, we present a small case study showing how instance segmentation can be used to measure spheroidite content in the UltraHigh Carbon Steel DataBase, demonstrating the flexibility of the technique.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Diagnostics for Burning Plasmas

Here, recent progress in the design and manufacturing development of in-vessel diagnostic components by the U.S. ITER team is reported. Design and manufacturing choices are driven by engineering challenges stemming from ITER’s burning plasma mission, which entails levels of plasma neutron emission, pulse lengths, and size scales well beyond the existing database. Challenges include port access limitations, neutron irradiation and activation risks, nuclear heating of components, complex interfaces, remote handling compatibility, and constraints on component and processing materials. Responses to these challenges are presented using examples from the low field side reflectometer, toroidal interferometer polarimeter, and electron cyclotron emission diagnostics. Relevance of the experience from ITER diagnostics engineering to the design of future integrated fusion facilities based on burning plasmas is addressed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRSDate not supplied

Laboratory Investigation of the Effect of Venusian Weathering on Mineral Spectra

Introduction: The recent selection of two missions to Venus has renewed the importance of deter-mining weathering reactions between minerals and the Venusian atmosphere, and the spectral signatures of minerals before, during, and after these reactions. The rate at which weathering reactions progress also constrain show long unstable minerals will be present on the surface (e.g., [1]), and enables the use of mineralogy as a constraint on surface age(e.g., [2-3]).In order to gain an understanding of how mineral compositions and spectra change with weathering, we have begun conducting experiments in a 1 atm experimental setup at Wesleyan University. This setup exposes minerals to the temperature and most abundant gases of the Venus atmosphere (CO2, SO2, N2).We conducted initial experiments using biotite, calcite, and montmorillonite in order to test our methodology with minerals that may be relevant to recording the history of water on Venus. Methods: Experiments were conducted in Thermo Fisher Scientific Lindberg/Blue M Mini-Mite horizontal tube furnaces at Wesleyan University. Experiments used natural mineral chips and powders, and were conducted at 1 atmosphere and 460 °C under pre-mixed gases provided by Air Gas(Table 1). The furnaces are set up in a flow through configuration so that solid samples are exposed to a fixed gas composition, and quartz glass process tubes were used in all experiments (1/4” diameter for experiment V4, ½” diameter for all others). These conditions were maintained for the du-rations listed in Table 1, at which point the furnace was turned off with gas flowing until the sample was cool enough to extract under N2and be placed in a desiccator for storage. Run products were carbon coated and examined using a Hitachi SU5000 Field Emission Gun Scanning Electron Microscope (SEM) equipped with an EDAX Octane Pro EDS detector located at Wesley-an University. Visible-Near Infrared Spectroscopy (VNIR) analysis was performed on powdered samples under a nitrogen atmosphere using an ASD Fieldspec Proover the 350-2500 nm range. Powdered mineral samples were milled to a particle size of < 45μm and were spiked with an internal standard (Al2O3, corundum) to obtain quantitative mineralogy. Samples were analyzed using a Panalytical X’Pert pro X-ray Diffractometer (XRD), with an X’Celerator high speed detector and Co Kα radiation, with data collected at a step size of 0.02 ̊/minute step counting rate from 2 to 80 degrees 2θ at 45 mA/40kV in the X-ray Diffraction Laboratory located at NASA Johnson Space Center. Materials Data Inc (MDI) software suite, JadeTMv9 was used for Rietveld refinement to determine phase abundances and mineral identification by comparing XRD patterns to International Center for Diffraction Data (ICDD) database patterns. Table 1: Experimental matrix. Experiment Name Duration (Days)Gas Com-position (trace gas)MineralsV487SO2/N2(1.4%)Montmorillonite, biotiteV519SO2/N2(1.4%)CalciteV619CO2/SO2/N2(1.4% SO2, 2.1% N2)Montmorillonite, biotiteV828SO2/N2(1.4%)Biotite, calcite Results: Calcite. In both experiments, calcite was exposed to the SO2/N2gas mixture, and in both experimental run products, XRD analysis detected anhydrite, which is consistent with EDS measurements conducted in the SEM. The XRD analyses show greater amounts of anhydrite present after 28 days than 19, suggesting the calcite reaction progressed further given longer duration. Grain surface morphology as seen in the SEM also shows secondary mineral growth (Fig. 1). VNIR spectra show no change, as expected since anhydrite lacks spectral features in this wavelength range. Montmorillonite. Montmorillonite was exposed to two different gas mixtures, the SO2/N2mix and CO2/SO2/N2mix over different durations (87 and 19 days, respectively). VNIR analyses of both run products show a reduction in the 1441and1910 nm water features as well as a shift of the 1411 and 2011 nm features to shorter wavelengths that may indicate re-structuring in the crystal lattice and the production of amorphous phases [4]. XRD results are consistent with this, showing a shift of the 001 peak from 15Åto 10Åin both run products. The amount of X-ray amorphous material in the montmorillonite run products was greater than that present in the unreacted clay, being the greatest in the 87 day V4 experiment. No other secondary phases were detected in the run products, however sulfur was present in EDS analyses of powder samples.

A R Santos↗

DOE OSTI2024

Computed entropy spectra for grain boundary segregation in polycrystals

Abstract Grain boundary solute segregation influences most bulk material properties, and understanding solute thermodynamics at grain boundaries is critical for engineering them. However, the vast grain boundary space in polycrystals is challenging to evaluate due to its size, especially for the intrinsically hard-to-compute segregation excess entropy. Here data science methods are used to generate a database of site-wise grain boundary segregation entropy spectra for 155 dilute binary alloys within the harmonic approximation. The spectral framework allows scale bridging between the calculated atomistic site-wise energy-entropy spectra and macroscopic segregation entropy estimates. The results affirm that macroscopic averaging is not sufficient: a spectral treatment of grain boundary segregation is needed to accurately model bulk temperature dependence of grain boundary solute segregation. The calculated spectral entropy database and thermodynamic framework can be applied for both understanding segregation experiments and alloy design exercises, paving the way to a finite-temperature grain boundary genome.

Chemistry↗

DOE OSTI2021

A deep learning interatomic potential developed for atomistic simulation of carbon materials

Interatomic potentials based on neural-network machine learning method have attracted considerable attention in recent years owing to their outstanding ability to balance the accuracy and efficiency in atomistic simulations. In this work, a neural-network potential (NNP) for carbon is generated to simulate the structural properties of various carbon structures. The potential is trained using a database consisting of crystalline and liquid structures obtained by the first-principles density functional theory (DFT) calculations. The developed potential accurately predicts the energies and forces in crystalline and liquid carbon structures, the energetic stability of defected graphene, and the structures of amorphous carbon as the function of density. As a result, the excellent accuracy and transferability of the NNP provide a promising tool for accurate atomistic simulations of various carbon materials with faster speed and much lower cost.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Chemical classification program synthesis using generative artificial intelligence

Accurately classifying chemical structures is essential for cheminformatics and bioinformatics, including tasks such as identifying bioactive compounds of interest, screening molecules for toxicity to humans, finding non-organic compounds with desirable material properties, or organizing large chemical libraries for drug discovery or environmental monitoring. However, manual classification is labor-intensive and difficult to scale to large chemical databases. Existing automated approaches either rely on manually constructed classification rules, or are deep learning methods that lack explainability. This work presents an approach that uses generative artificial intelligence to automatically write chemical classifier programs for classes in the Chemical Entities of Biological Interest (ChEBI) database. These programs can be used for efficient deterministic run-time classification of SMILES structures, with natural language explanations. The programs themselves constitute an explainable computable ontological model of chemical class nomenclature, which we call the ChEBI Chemical Class Program Ontology (C3PO). We validated our approach against the ChEBI database, and compared our results against deep learning models and a naive SMARTS pattern based classifier. C3PO outperforms the naive classifier, but does not reach the performance of state of the art deep learning methods. However, C3PO has a number of strengths that complement deep learning methods, including explainability and reduced data dependence. C3PO can be used alongside deep learning classifiers to provide an explanation of the classification, where both methods agree. The programs can be used as part of the ontology development process, and iteratively refined by expert human curators.

Artificial Intelligence↗