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At least 1,261 records · Page 70

Dynamic Model Agnostic Reliability Evaluation of Machine-Learning Models Integrated in Instrumentation & Control Systems

In recent years, the field of data-driven neural network-based machine learning (ML) algorithms has grown significantly and spurred research in its applicability to instrumentation and control systems. While they are promising in operational contexts, the trustworthiness of such algorithms is not adequately assessed. Failures of ML-integrated systems are poorly understood; the lack of comprehensive risk modeling can degrade the trustworthiness of these systems. In recent reports by the National Institute for Standards and Technology, trustworthiness in ML is a critical barrier to adoption and will play a vital role in intelligent systems' safe and accountable operation. Thus, in this work, we demonstrate a real-time model-agnostic method to evaluate the relative reliability of ML predictions by incorporating out-of-distribution detection on the training dataset. It is well documented that ML algorithms excel at interpolation (or near-interpolation) tasks but significantly degrade at extrapolation. This occurs when new samples are "far" from training samples. The method, referred to as the Laplacian distributed decay for reliability (LADDR), determines the difference between the operational and training datasets, which is used to calculate a prediction's relative reliability. LADDR is demonstrated on a feedforward neural network-based model used to predict safety significant factors during different loss-of-flow transients. LADDR is intended as a "data supervisor" and determines the appropriateness of well-trained ML models in the context of operational conditions. Ultimately, LADDR illustrates how training data can be used as evidence to support the trustworthiness of ML predictions when utilized for conventional interpolation tasks.

97 MATHEMATICS AND COMPUTING↗

Predicting Rare Earth Element Potential in Produced and Geothermal Waters of the United States via Emergent Self-Organizing Maps

This work applies emergent self-organizing map (ESOM) techniques, a form of machine learning, in the multidimensional interpretation and prediction of rare earth element (REE) abundance in produced and geothermal waters in the United States. Visualization of the variables in the ESOM trained using the input data shows that each REE, with the exception of Eu, follows the same distribution patterns and that no single parameter appears to control their distribution. Cross-validation, using a random subsample of the starting data and only using major ions, shows that predictions are generally accurate to within an order of magnitude. Using the same approach, an abridged version of the U.S. Geological Survey Produced Waters Database, Version 2.3 (which includes both data from produced and geothermal waters) was mapped to the ESOM and predicted values were generated for samples that contained enough variables to be effectively mapped. Results show that in general, produced and geothermal waters are predicted to be enriched in REEs by an order of magnitude or more relative to seawater, with maximum predicted enrichments in excess of 1000-fold. Cartographic mapping of the resulting predictions indicates that maximum REE concentrations exceed values in seawater across the majority of geologic basins investigated and that REEs are typically spatially co-associated. The factors causing this co-association were not determined from ESOM analysis, but based on the information currently available, REE content in produced and geothermal waters is not directly controlled by lithology, reservoir temperature, or salinity.

Engle, Mark A. (ORCID:0000000152587374)↗

Tailoring Corrosion Resistance of Additively Manufactured Metals with Atomic Layer Deposition

The goal of this work is to develop a scalable post-manufacturing capability at LANL that utilizes atomic layer deposition (ALD) for corrosion-resistant coatings onto additively manufactured (AM) metals. This will provide fundamentally new and essential capabilities towards the interchangeability of AM metals with traditionally wrought or machined material. This will be accomplished by (1) formulating novel ALD precursor doses and film thicknesses onto as-printed coupons of AM metals and (2) providing electrochemical characterization of corrosion susceptibility as a function of deposited film thickness. While ALD is well-established, the unique aspect (risk) of this work is application to rough AM surfaces. This risk is mitigated by repeating ALD deposition cycles, where thicker coatings laterally branch, resulting in a uniform coating. This risk will be assessed in the phase 1 feasibility study, wherein the application of ALD coatings to small AM coupon surfaces will be demonstrated using existing hardware and characterization tools at Sigma. This study alone will provide ground-breaking insight on the compatibility of ALD coating techniques with AM metals. Going beyond the phase 1 study, a standalone deposition chamber will be built, so full AM components can be coated and tested. While this MFR investment is focused on corrosion mitigation, it is critical to highlight external benefits of this technique outside the scope of this proposed study. ALD has extraordinary universality, whereby almost any material can be given almost any coating or graded density coating with atomic precision; and, the only limiting factors to scalability is the size of the dosing chamber. The self-limiting reactions intrinsic to ALD offers high conformity to part geometry and tolerance, even for internal surfaces where electroplating or conventional chemical vapor deposition falls short due to differential diffusion. This uniquely positions ALD at the forefront of post-manufacturing strategies for AM components, especially for those with complex geometry and internal surfaces.

36 MATERIALS SCIENCE↗

Be 7 and Li 7 nuclei within the no-core shell model with continuum

The production of $^7Be$ and $^7Li$ nuclei plays an important role in primordial nucleosynthesis, nuclear astrophysics, and fusion energy generation. The $^3He(α,γ) ^7Be$ and $^3H(α,γ) 7Li$ radiative-capture processes are important to determine the $^7Li$ abundance in the early universe and to predict the correct fraction of $pp$ -chain branches resulting in $^7Be$ versus $^8B$ neutrinos. The $^6Li(p,γ) ^7Be$ has been investigated recently hinting at a possible cross section enhancement near the threshold. The $^6Li (n,^3H) ^4He$ process can be utilized for tritium breeding in machines dedicated to fusion energy generation through the deuteron-tritium reaction, and is a neutron cross section standard used in the measurement and evaluation of fission cross sections. In this work we study the properties of $^7Be$ and $^7Li$ within the no-core shell model with continuum (NCSMC) method, using chiral nucleon-nucleon interactions as the only input, and analyze all the binary mass partitions involved in the formation of these systems. The NCSMC is an ab initio method applicable to light nuclei that provides a unified description of bound and scattering states and thus is well suited to investigate systems with many resonances and pronounced clustering like $^7Be$ and $^7Li$. Our calculations reproduce all the experimentally known states of the two systems and provide predictions for several new resonances of both parities. Some of these new possible resonances are built on the ground states of $^6Li$ and $^6He$, and thus represent a robust prediction. We do not find any resonance in the $p + ^6Li$ mass partition near the threshold. On the other hand, in the $p + ^6He$ mass partition of $^7Li$ we observe an $S$ -wave resonance near the threshold producing a very pronounced peak in the calculated $S$ factor of the $^6He (p,γ)$ $^7Li$ radiative-capture reaction. While we do not find a resonance near the threshold in the $p + ^6Li$ channel, in the case of $^6He + p$ reaction a resonant S -wave state is predicted at a very low energy above the reaction threshold, which could be relevant for astrophysics and its implications should be investigated. We note though that this state lies above the three-body breakup threshold not included in our method and may be influenced by three-body continuum correlations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Liquid–Vapor Phase Equilibrium in Molten Aluminum Chloride (AlCl 3 ) Enabled by Machine Learning Interatomic Potentials

Molten salts are promising candidates in numerous clean energy applications, where knowledge of thermophysical properties and vapor pressure across their operating temperature ranges is critical for safe operations. Due to challenges in evaluating these properties using experimental methods, fast and scalable molecular simulations are essential to complement the experimental data. In this study, we developed machine learning interatomic potentials (MLIP) to study the AlCl 3 molten salt across varied thermodynamic conditions (T = 473–613 K and P = 2.7–23.4 bar), which allowed us to predict temperature-surface tension correlations and liquid–vapor phase diagram from direct simulations of two-phase coexistence in this molten salt. Two MLIP architectures, a Kernel-based potential and neural network interatomic potential (NNIP), were considered to benchmark their performance for AlCl 3 molten salt using experimental structure and density values. The NNIP potential employed in two-phase equilibrium simulations yields the critical temperature and critical density of AlCl 3 that are within 10 K (∼3%) and 0.03 g/cm 3 (∼7%) of the reported experimental values. An accurate correlation between temperature and viscosities is obtained as well. In doing so, we report that the inclusion of low-density configurations in their training is critical to more accurately represent the AlCl 3 system across a wide phase-space. The MLIP trained using PBE-D3 functional in the ab initio molecular dynamics (AIMD) simulations (120 atoms) also showed close agreement with experimentally determined molten salt structure comprising Al 2 Cl 6 dimers, as validated using Raman spectra and neutron structure factor. Furthermore, the PBE-D3 as well as its trained MLIP showed better liquid density and temperature correlation for AlCl 3 system when compared to several other density functionals explored in this work. Overall, the demonstrated approach to predict temperature correlations for liquid and vapor densities in this study can be employed to screen nuclear reactors-relevant compositions, helping to mitigate safety concerns.

Ab initio molecular dynamics↗

TU-F-CAMPUS-T-01: Calculation of KQ for a Variety of Commercially Available Ionization Chambers in the Presence of An External Magnetic Field for MR-Linac Dosimetry

Purpose: The strong magnetic fields associated with MRI have a significant impact on the dosimetry of radiotherapy beams as well as on the response of the detectors used to measure it. In order to calibrate the dose delivered by these beams, it is necessary to correct for these effects when performing measurements with ionization chambers. Methods: Detailed models of 16 commercially-available ionization chambers were implemented in Geant4. To validate these models, calculations of the beam quality correction factor kQ (defined by TG-51) were performed using the spectrum from a 6 MV Elekta SL25. kQ values were then recalculated for each detector with a 1.5 T external magnetic field applied uniformly across the geometry. Chamber, beam and B-field were all orthogonal. Results: The comparison between the kQ calculations and TG-51 showed agreement within 1.4%. The B-field calculations indicate that the change in kQ values due to the B-field is strongly affected by the volume and material of the ionization chamber. All large volume (>0.5 cm {sup 3}) ionization chambers had lower kQ values when used in a B-field. The kQ values for small volume chambers were very sensitive to the chambers’ collecting volume and could be higher or lower when used in a B-field. Conclusions: Of the chambers tested, the PTW 30011 demonstrated the smallest correction of just 1.2%. The next step is to calculate kQ using the energy spectrum from an actual MR-linac. Further validation of these results against measurements will be paramount before they can be used. Funding provided by Elekta Limited. The MR-linac spectrum will be provided by Elekta Limited based on a machine they have designed.

60 APPLIED LIFE SCIENCES↗

Evaluation of Low Power ARM Processors for Monte Carlo Particle Transport: MCNP6 on the ARM Cortex-A8 - Paper 83

In the push towards exascale computing, the limiting factors are power requirements and heat dissipation. Using current technology, the power required to drive an exascale supercomputer would near 400-MW. Clearly, future computing hardware will have to be more energy efficient in order to achieve exascale performance. Most of the current research in advanced computing architectures is in the use of standard CPUs with accelerators. However, these accelerators are not generally supported by the traditional scientific programming languages (C, C++, and Fortran) and the scientific software must be tailored specifically to take advantage of the accelerators. Large scale scientific software (hundreds-of-thousand to millions of lines of code) can not be easily ported to the computing platform du jour. The widespread use of low power ARM based processors in the mobile computing market offer a low power alternative to accelerators that are also supported by the traditional scientific programming languages and programming paradigms such as MPI and OpenMP. Computing architectures for scientific computing are often assessed using standard benchmarks such as LINPACK benchmark or using suites of mini-applications that are greatly simplified stand-ins for scientific software. Often the real applications that will deployed on the scientific supercomputers are not ported or tested until delivery of the machines. In order to evaluate the use of ARM processors for scientific computing the Monte Carlo particle transport code, MCNP version 6 was compiled on the ARM Cortex-A8 and a set of benchmark problems were used to assess performance in comparison to an Intel Xeon E5-2670 and the low power Intel Atom N270. MCNP is a continuous energy Monte Carlo particle transport code in development at Los Alamos National Laboratory since 1977. MCNP is used to transport neutrons, photon, electrons, and charged particles using continuous energy interaction data. It is commonly used in fields of nuclear power, nuclear medicine, radiation protection, and high-energy physics through-out the world. MCNP version 6 is approximately 450 thousand lines of code, written primary in Fortran90, with some C and C++. MCNP supports distributed multiprocessing using MPI and threading with OpenMP. The ARM Cortex-A8 executes MCNP6 using about twice as much power as the Intel Xeon E5-2670 and about the same amount of power as the Intel Atom N270. However, these results are encouraging for the use of low-power ARM chips in future supercomputers. The ARM Cortex-A8 is a 32-bit CPU and it's NEON general-purpose SIMD (single-instruction multiple data) engine does not support double-precision floating-point arithmetic. More recent ARM processors (ARM Cortex-A53 and Cortex-A57) support 64-bit addressing and have NEON co-processors that support double-precision floating-point arithmetic. ARM claims that the A50 series delivers a performance increase of 15 times the Cortex-A8 performance for similar power usage. (authors)

61 RADIATION PROTECTION AND DOSIMETRY↗

Importance of Depth and Artificial Structure as Predictors of Female Red Snapper Reproductive Parameters

Abstract The Red Snapper Lutjanus campechanus is a structure‐associated species occurring across a wide depth range in the northern Gulf of Mexico. We used the random forest machine learning algorithm to understand which habitat and individual fish characteristics could predict reproductive parameters of female Red Snapper. We evaluated fish captured from 2016 to 2018 on three artificial structure types with various structure heights at depths of 100 m or less. Overall, we found that depth and month were important predictors for most reproductive parameters, but the type of structure (artificial reefs, oil platforms, and rigs‐to‐reefs structures) was not important. Maturity was correctly classified in 88.9% of the cases when using the random forest ensemble model, with important predictors including FL, depth, structure height, and month of collection. Spawning seasonality (measured as gonadosomatic index [GSI]) was correctly classified in 59.5% of the cases when using histology reproductive phase, FL, month, and depth variables. Reproductively active or inactive females were correctly classified in 89.3% of the cases using GSI, month, FL, and depth, while females in the developing versus spawning capable phases were correctly classified in 82.2% of the cases using GSI, FL, month, and depth. Histological indicators that show potential spawning within a 36‐h period were correctly classified 61.5% of the time, with the best predictors being depth, FL, GSI, and month. Stepwise regression indicated that month was the only factor that significantly predicted contrasts in relative batch fecundity, with significantly greater values in August compared to all other months. Our findings suggest that female Red Snapper reproductive effort is not consistently or well predicted by artificial structure type or height but that a combination of fish FL, month, and depth can predict reproductive characteristics of female Red Snapper.

Brown‐Peterson, Nancy J.↗

Using Rose’s metal alloy as a pinhole collimator material in preclinical small-animal imaging: A Monte Carlo evaluation

Purpose: Pinhole collimation is the most common method of high-resolution preclinical single photon emission computed tomography imaging. The collimators are usually constructed from dense materials with high atomic numbers, such as gold and platinum, which are expensive and not always flexible in the fabrication step. In this work, the authors have investigated the properties of a fusible alloy called Rose’s metal and its potential in pinhole preclinical imaging. When compared to current standard pinhole materials such as gold and platinum, Rose’s metal has a lower density and a relatively low effective atomic number. However, it is inexpensive, has a low melting point, and does not contract when solidifying. Once cast, the piece can be machined with high precision. The aim of this study was to evaluate the imaging properties for Rose’s metal and compare them with those of standard materials. Methods: After validating their Monte Carlo code by comparing its results with published data and the results from analytical calculations, they investigated different pinhole geometries by varying the collimator material, acceptance angle, aperture diameter, and photon incident angle. The penetration-to-scatter and penetration-to-total component ratios, sensitivity, and the spatial resolution were determined for gold, tungsten, and Rose’s metal for two radionuclides, {sup 99}Tc{sup m} and {sup 125}I. Results: The Rose’s metal pinhole-imaging simulations show higher penetration/total and scatter/total ratios. For example, the penetration/total is 50% for gold and 75% for Rose’s metal when simulating {sup 99}Tc{sup m} with a 0.3 mm aperture diameter and a 60° acceptance angle. However, the degradation in spatial resolution remained below 10% relative to the spatial resolution for gold for acceptance angles below 40° and aperture diameters larger than 0.5 mm. Conclusions: Extra penetration and scatter associated with Rose’s metal contribute to degradation in the spatial resolution, but this degradation is not always substantial. The most important factor besides the collimator material was the acceptance angle. This should be kept to a minimum to prevent unnecessary scatter and penetration. For {sup 125}I, the difference in spatial resolution between gold and Rose’s metal is very small, 2.2% in the worst-case scenario. Based on these results, the authors conclude that Rose’s metal is an alternative to standard materials not only for low-energy photon imaging but also for medium-energy applications that require low-cost, flexible pinhole configurations and designs, and that can tolerate a degraded spatial resolution.

07 ISOTOPE AND RADIATION SOURCES↗

Generalized Canonical Polyadic Tensor Decomposition

Tensor decomposition is a fundamental unsupervised machine learning method in data science, with applications including network analysis and sensor data processing. This work develops a generalized canonical polyadic (GCP) low-rank tensor decomposition that allows other loss functions besides squared error. For instance, we can use logistic loss or Kullback--Leibler divergence, enabling tensor decomposition for binary or count data. We present a variety of statistically motivated loss functions for various scenarios. We provide a generalized framework for computing gradients and handling missing data that enables the use of standard optimization methods for fitting the model. Furthermore, we demonstrate the flexibility of the GCP decomposition on several real-world examples including interactions in a social network, neural activity in a mouse, and monthly rainfall measurements in India.

97 MATHEMATICS AND COMPUTING↗

FY 2016 Status Report: CIRFT Testing Data Analyses and Updated Curvature Measurements

This report provides a detailed description of FY15 test result corrections/analysis based on the FY16 Cyclic Integrated Reversible-Bending Fatigue Tester (CIRFT) test program methodology update used to evaluate the vibration integrity of spent nuclear fuel (SNF) under normal transportation conditions. The CIRFT consists of a U-frame testing setup and a real-time curvature measurement method. The three-component U-frame setup of the CIRFT has two rigid arms and linkages to a universal testing machine. The curvature of rod bending is obtained through a three-point deflection measurement method. Three linear variable differential transformers (LVDTs) are used and clamped to the side connecting plates of the U-frame to capture the deformation of the rod. The contact-based measurement, or three-LVDT-based curvature measurement system, on SNF rods has been proven to be quite reliable in CIRFT testing. However, how the LVDT head contacts the SNF rod may have a significant effect on the curvature measurement, depending on the magnitude and direction of rod curvature. It has been demonstrated that the contact/curvature issues can be corrected by using a correction on the sensor spacing. The sensor spacing defines the separation of the three LVDT probes and is a critical quantity in calculating the rod curvature once the deflections are obtained. The sensor spacing correction can be determined by using chisel-type probes. The method has been critically examined this year and has been shown to be difficult to implement in a hot cell environment, and thus cannot be implemented effectively. A correction based on the proposed equivalent gauge-length has the required flexibility and accuracy and can be appropriately used as a correction factor. The correction method based on the equivalent gauge length has been successfully demonstrated in CIRFT data analysis for the dynamic tests conducted on Limerick (LMK) (17 tests), North Anna (NA) (6 tests), and Catawba mixed oxide (MOX) (10 tests) SNF samples. These CIRFT tests were completed in FY14 and FY15. Specifically, the data sets obtained from measurement and monitoring were processed and analyzed. The fatigue life of rods has been characterized in terms of moment, curvature, and equivalent stress and strain..

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

TU-D-202-03: Gating Is the Best ITV Killer

Respiratory motion has long been recognized as an important factor affecting the precision of radiotherapy. After the introduction of the 4D CT to visualize the respiratory motion in 3D, the internal target volume (ITV) has been widely adopted as simple method to take the motion into account in treatment planning and delivery. The ITV is generated as the union of the CTVs as the patient goes through the respiratory cycle. Many issues have been identified with the ITV. In this session three alternatives for the ITV will be discussed: 1) An alternative motion-inclusive approach with better imaging and smaller margins, called mid-position CT. 2) The tracking approach and 3) The gating approach. The following topics will be addressed by Marcel van Herk (“Is ITV the correct motion encompassing strategy”): Magnitude of respiratory motion, effect of motion on radiotherapy, motion encompassing strategies, and software solutions to assist in motion encompassing strategies. Then Paul Keall (“Make margins simple: Use real-time target tracking”) will discuss tracking with: clinical drivers for tracking, current clinical status of tumor tracking, future tumor tracking technology, and margin margin challenges with and without tracking. Finally Daniel Low will discuss gating (“Gating is the best ITV killer”): why ITV in the first place, requirements for planning, requirements at the machine, benefits and costs. The session will end with a discussion and live demo of motion simulation software to illustrate the issues and explain the relative benefit and appropriate uses for the three methods. Learning Objectives: Explain the 4D imaging and treatment planning process. Summarize the various approaches to deal with respiratory motion during radiotherapy Discuss the tradeoffs involved when choosing one of the three discussed approaches. Explain in which situation each method is the best choice Research is partly funded by Elekta Oncology Systems and the Dutch Cancer Foundation; M. van Herk, Part of the research was funded by Elekta Oncology Systems and the Dutch Cancer Foundation.

60 APPLIED LIFE SCIENCES↗

Heuristic Evaluation Methods Applied to a Predictive Maintenance Chatbot

The need for an accessible iterative approach for evaluating prospective artificial intelligence (AI)/ML based technologies in the nuclear industry is needed, given the nature of algorithms and rapid advancements. This paper explores existing heuristic design principles for user-centered design and evaluates them based on their relevancy and usefulness for evaluating AI/ ML based technologies. Researchers at the Idaho National Laboratory (INL) have developed a machine learning software application called VIsualization for PrEdictive maintenance Recommendation (VIPER), which is used to help users understand and engage with the tool to learn more about work orders, data used, predictive maintenance, and machine learning (ML) algorithms. Early user research studies used to access VIPER’s technology readiness level have occurred; however, there is room for further improvement of the software through heuristic evaluations along with other methods and user testing. This work describes the applicability of heuristic evaluation methods and cognitive walkthroughs to help ensure human readiness for prospective AI/ ML based applications, using VIPER as a candidate use case. This work supports industry in ensuring that prospective AI/ML based technologies are usable and useful for plant personnel at nuclear power plants, ultimately leading to their safe, reliable, and efficient use.

99 - GENERAL AND MISCELLANEOUS↗

Manufacturing of low-background copper electrical components for rare-event detection. Final report

This SBIR Phase I project developed the manufacturing capability for the production of ultra-low-background copper and lead for use in electronic interconnects and support architecture. Copper is an attractive electronic and support material because of its favorable conductivity and mechanical properties. Fortuitously, the material can also be electroplated with high radiopurity, particularly if the electroforming is performed in shielded, buried facilities within which the cosmogenic background is minimized. The machining of the electroformed copper into wires, feedthroughs, and support hardware can potentially introduce impurities through the shop environment or through the dies used in wire-drawing and part formation. During Phase I, we demonstrated an alternative low-cost solution-based approach in which copper nanoparticles are colloidally-grown and self-assembled into solids that can serve as thermal structures- such as cold-fingers, mechanical structures- such as the inner shielding lining, and electronic devices. We demonstrated ultrastrong, high-conductivity free-standing copper conductors during Phase I suitable for battery electrodes, interconnects, and cabling, all components that enable next-generation flexible electronics. In nanoparticle form, copper forms in a crystalline lattice with very low impurity content, but its self-assembly is facilitated by organic capping ligands that can serve as impurity sources. Upon the formation of a colloidal solid, the copper particles can be fused and the organic components evaporated through vacuum annealing. The study of ultra-pure copper was expanded during Phase I to include nanostructured lead, which is an important radiation-shielding material. By growing lead particles in a water-based solution the resulting solution can be poured into the desired form-factor mold, within which it will self-assemble and harden upon evaporation of the water and any organics. The effort during Phase II is designed to complete the development of the manufacturing process and to use that process to deliver high radio-purity copper and lead components to the rare-event detection community so that the noise-floor contribution from the surrounding materials is substantially eliminated.

36 MATERIALS SCIENCE↗

On the scaling of wind turbine rotors

This paper formulates laws for scaling wind turbine rotors. Although the analysis is general, the article primarily focuses on the subscaling problem, i.e., on the design of a smaller-sized model that mimics a full-scale machine. The present study considers both the steady-state and transient response cases, including the effects of aerodynamic, elastic, inertial, and gravitational forces. The analysis reveals the changes to physical characteristics induced by a generic change of scale, indicates which characteristics can be matched faithfully by a subscaled model, and states the conditions that must be fulfilled for desired matchings to hold. Based on the scaling laws formulated here, the article continues by considering the problem of designing scaled rotors that match desired indicators of a full-scale reference. To better illustrate the challenges implicit in scaling and the necessary tradeoffs and approximations, two different approaches are contrasted. The first consists in a straightforward geometric zooming. An analysis of the consequences of zooming reveals that, although apparently simple, this method is often not applicable in practice, because of physical and manufacturing limitations. This motivates the formulation of scaling as a constrained optimal aerodynamic and structural matching problem of wide applicability. Practical illustrations are given considering the scaling of a large reference 10 MW wind turbine of about 180 m in diameter down to three different sizes of 54, 27, and 2.8 m. Results indicate that, with the proper choices, even models characterized by very significant scaling factors can accurately match several key performance indicators. Additionally, when an exact match is not possible, relevant trends can at least be captured.

17 WIND ENERGY↗

62°S Witnesses the Transition of Boundary Layer Marine Aerosol Pattern Over the Southern Ocean (50°S–68°S, 63°E– 150°E) During the Spring and Summer: Results From MARCUS (I)

The Atmospheric Radiation Measurement Mobile Facility-2 was installed onboard the research vessel Aurora Australis to measure aerosol properties during the 2017-2018 Measurement of Aerosols, Radiation, and CloUds over the pristine Southern ocean (MARCUS) Experiment, providing unique data on aerosols latitudinal and seasonal variation, including south of 60 degrees S where previous observations are scarce. Data from a Cloud Condensation Nuclei (CCN) counter and Ultra-High-Sensitivity Aerosol Spectrometer show that both the number concentration (N-CCN) and size distribution of CCN-active aerosols, with diameters (D) between 60 nm < D < 1,000 nm are different over the North Southern Ocean (NSO) (50 degrees S-60 degrees S) and the South Southern Ocean (SSO) (62 degrees S-68 degrees S). The average NSO N-CCN at 0.2% and 0.5% supersaturation were 28% and 49% less than that over the SSO. This increase of CCN over the SSO is caused by the increase of aerosols with 60 nm < D < 200 nm, consistent with calculations of Aerosol Scattering Angstrom Exponents derived from a nephelometer. Aerosol hygroscopicity growth factor measured by the Hygroscopic Tandem Differential Mobility Analyzer stayed close to 1.41 for aerosols with 50 nm < D < 250 nm over the SSO, but increased from 1.30 to 1.67 over the NSO, indicating different chemical compositions. Both CCN and Ice Nucleating Particles (INPs) showed a stronger variation with season than with latitude. The variation of heat-labile and presumably proteinacous INPs suggests an increase of ice nucleating-active microbes in summer.

Niu, Qing↗

Assessing Local Structure Motifs Using Order Parameters for Motif Recognition, Interstitial Identification, and Diffusion Path Characterization

Structure–property relationships form the basis of many design rules in materials science, including synthesizability and long-term stability of catalysts, control of electrical and optoelectronic behavior in semiconductors, as well as the capacity of and transport properties in cathode materials for rechargeable batteries. The immediate atomic environments (i.e., the first coordination shells) of a few atomic sites are often a key factor in achieving a desired property. Some of the most frequently encountered coordination patterns are tetrahedra, octahedra, body and face-centered cubic as well as hexagonal close packed-like environments. Here, we showcase the usefulness of local order parameters to identify these basic structural motifs in inorganic solid materials by developing classification criteria. We introduce a systematic testing framework, the Einstein crystal test rig, that probes the response of order parameters to distortions in perfect motifs to validate our approach. Subsequently, we highlight three important application cases. First, we map basic crystal structure information of a large materials database in an intuitive manner by screening the Materials Project (MP) database (61,422 compounds) for element-specific motif distributions. Second, we use the structure-motif recognition capabilities to automatically find interstitials in metals, semiconductor, and insulator materials. Our Interstitialcy Finding Tool (InFiT) facilitates high-throughput screenings of defect properties. Third, the order parameters are reliable and compact quantitative structure descriptors for characterizing diffusion hops of intercalants as our example of magnesium in MnO 2 -spinel indicates. Finally, the tools developed in our work are readily and freely available as software implementations in the pymatgen library, and we expect them to be further applied to machine-learning approaches for emerging applications in materials science.

36 MATERIALS SCIENCE↗

AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials

Intermolecular interactions are critical to many chemical phenomena, but their accurate computation using ab initio methods is often limited by computational cost. The recent emergence of machine learning (ML) potentials may be a promising alternative. Useful ML models should not only estimate accurate interaction energies but also predict smooth and asymptotically correct potential energy surfaces. However, existing ML models are not guaranteed to obey these constraints. Indeed, systemic deficiencies are apparent in the predictions of our previous hydrogen-bond model as well as the popular ANI-1X model, which we attribute to the use of an atomic energy partition. As a solution, we propose an alternative atomic-pairwise framework specifically for intermolecular ML potentials, and we introduce AP-Net—a neural network model for interaction energies. The AP-Net model is developed using this physically motivated atomic-pairwise paradigm and also exploits the interpretability of symmetry adapted perturbation theory (SAPT). We show that in contrast to other models, AP-Net produces smooth, physically meaningful intermolecular potentials exhibiting correct asymptotic behavior. Initially trained on only a limited number of mostly hydrogen-bonded dimers, AP-Net makes accurate predictions across the chemically diverse S66x8 dataset, demonstrating significant transferability. On a test set including experimental hydrogen-bonded dimers, AP-Net predicts total interaction energies with a mean absolute error of 0.37 kcal mol−1, reducing errors by a factor of 2–5 across SAPT components from previous neural network potentials. The pairwise interaction energies of the model are physically interpretable, and an investigation of predicted electrostatic energies suggests that the model “learns” the physics of hydrogen-bonded interactions.

Glick, Zachary L. (ORCID:0000000309002849)↗