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At least 19 records

Matching Complexes of Trees and Applications of the Matching Tree Algorithm

A matching complex of a simple graph G is a simplicial complex with faces given by the matchings of G. The topology of matching complexes is mysterious; there are few graphs for which the homotopy type is known. Marietti and Testa showed that matching complexes of forests are contractible or homotopy equivalent to a wedge of spheres. We study two specific families of trees. For caterpillar graphs, we give explicit formulas for the number of spheres in each dimension and for perfect binary trees we find a strict connectivity bound. We also use a tool from discrete Morse theory called the Matching Tree Algorithm to study the connectivity of honeycomb graphs, partially answering a question raised by Jonsson.

97 MATHEMATICS AND COMPUTING↗

Theoretically and practically efficient parallel nucleus decomposition

This paper studies the nucleus decomposition problem, which has been shown to be useful in finding dense substructures in graphs. We present a novel parallel algorithm that is efficient both in theory and in practice. Our algorithm achieves a work complexity matching the best sequential algorithm while also having low depth (parallel running time), which significantly improves upon the only existing parallel nucleus decomposition algorithm (Sariyüce et al. , PVLDB 2018). The key to the theoretical efficiency of our algorithm is a new lemma that bounds the amount of work done when peeling cliques from the graph, combined with the use of a theoretically-efficient parallel algorithms for clique listing and bucketing. We introduce several new practical optimizations, including a new multi-level hash table structure to store information on cliques space-efficiently and a technique for traversing this structure cache-efficiently. On a 30-core machine with two-way hyper-threading on real-world graphs, we achieve up to a 55x speedup over the state-of-the-art parallel nucleus decomposition algorithm by Sariyüce et al. , and up to a 40x self-relative parallel speedup. We are able to efficiently compute larger nucleus decompositions than prior work on several million-scale graphs for the first time.

Computer Science↗

Modernization efforts for the R -Matrix code SAMMY [Abstract]

The R-Matrix code SAMMY is a widely used nuclear data evaluation code focused on the resolved range, which includes corrections for experimental effects. The code is still mostly written in Fortran 77, and uses a memory management system suitable for the time of its initial writing (1984). A modernization effort is under way to bring the code in-line with modern software development practices. A continuous-integration testing framework was added, automating the large existing set of test cases. It is run on every commit. The memory management was updated to current standard practices suitable for modern software analysis tools. The code can be obtained from https://code.ornl.gov/RNSD/SAMMY. The resonance parameters and covariance information are now stored in C++ objects shared by SAMMY and AMPX, the processing code that generates nuclear data libraries for SCALE. This allows for easier maintenance and access to the resonance parameters inside and outside of SAMMY. This feature is already used by accessing and changing parameters in memory in the Bayesian Monte Carlo Evaluation Framework for Cross Sections Nuclear Data and Integral Benchmark Experiments project, Further plans include the switch to the ENDF reading and writing routines in AMPX, as these routines are more robust, easier to maintain, and support more features. Of note here is support for the new GNDS format. Previously it wasn’t easy to share the full covariance matrix for evaluations containing more than one isotope due to limitations on the ENDF format; this is now supported in GNDS. The data are currently available in a binary SAMMY format and can be exported to GNDS to make them more widely available and sharable. The next step will be to use the same resonance processing code at 0K in AMPX and SAMMY as one of the available Reich-Moore R-Matrix formalism. The first step toward this goal is to isolate the reconstruction into a module that takes resonance parameters as its input and does not depend on SAMMY global parameters. This goal has been achieved and it should now be possible to more easily change the resonance formalism and add enhancements as the Phenomenological R-Matrix parameterization of direct, doorway, and compound nuclear reactions discussed elsewhere on this conference. This concerted modernization and enhancement effort provides multiple advantages to the nuclear data community. It will allow parameter optimization using enhanced formalisms, including experimental effects, that better match complex experimental data. Then those evaluated parameters can immediately be passed off to AMPX to be reconstructed with the exact same cross section model and be put into a data library for subsequent testing using SCALE and the Valid Benchmark suite or other suitable benchmark suites.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Cross‐Coupling between Hydrazine and Aryl Halides with Hydroxide Base at Low Loadings of Palladium by Rate‐Determining Deprotonation of Bound Hydrazine

Abstract Reported here is the Pd‐catalyzed C–N coupling of hydrazine with (hetero)aryl chlorides and bromides to form aryl hydrazines with catalyst loadings as low as 100 ppm of Pd and KOH as base. Mechanistic studies revealed two catalyst resting states: an arylpalladium(II) hydroxide and arylpalladium(II) chloride. These compounds are present in two interconnected catalytic cycles and react with hydrazine and base or hydrazine alone to give the product. The selectivity of the hydroxide complex with hydrazine to form aryl over diaryl hydrazine was lower than that of the chloride complex, as well as the catalytic reaction. In contrast, the selectivity of the chloride complex closely matched that of the catalytic reaction, indicating that the aryl hydrazine is derived from this complex. Kinetic studies showed that the coupling process occurs by rate‐limiting deprotonation of a hydrazine‐bound arylpalladium(II) chloride complex to give an arylpalladium(II) hydrazido complex.

Wang, Justin Y.↗

Cross‐Coupling between Hydrazine and Aryl Halides with Hydroxide Base at Low Loadings of Palladium by Rate‐Determining Deprotonation of Bound Hydrazine

Abstract Reported here is the Pd‐catalyzed C–N coupling of hydrazine with (hetero)aryl chlorides and bromides to form aryl hydrazines with catalyst loadings as low as 100 ppm of Pd and KOH as base. Mechanistic studies revealed two catalyst resting states: an arylpalladium(II) hydroxide and arylpalladium(II) chloride. These compounds are present in two interconnected catalytic cycles and react with hydrazine and base or hydrazine alone to give the product. The selectivity of the hydroxide complex with hydrazine to form aryl over diaryl hydrazine was lower than that of the chloride complex, as well as the catalytic reaction. In contrast, the selectivity of the chloride complex closely matched that of the catalytic reaction, indicating that the aryl hydrazine is derived from this complex. Kinetic studies showed that the coupling process occurs by rate‐limiting deprotonation of a hydrazine‐bound arylpalladium(II) chloride complex to give an arylpalladium(II) hydrazido complex.

Wang, Justin Y.↗

Stress intensity factor models using mechanics-guided decomposition and symbolic regression

The finite element method can be used to compute accurate stress intensity factors (SIFs) for cracks with complex geometries and boundary conditions. In contrast, handbook solutions act as surrogate SIF models that provide significantly faster evaluation times. However, the development of conventional surrogate SIF models relies on manual development based on low-order parameterizations. This limits surrogate model accuracy and generalizability. Here, in this paper, we develop a framework for the automated development of mechanics-guided handbook SIF solutions by using interpretable machine learning via genetic programming for symbolic regression (GPSR). Formalizing the mechanics-based approach of Raju and Newman, SIF training data is decomposed into multiple subsets. This decomposition enables parallel GPSR model development of subfunctions, each of which accounts for specific geometrical corrections with respect to a known analytical model. Using this mechanics-based approach with GPSR allows for equations to be learned with improved accuracy and reduced complexity relative to the Raju Newman equations while maintaining the inherent interpretability of mathematical expressions. In this paper, we present equations that match the complexity of the Raju Newman equations while having reduced error, as well as equations with similar errors and reduced complexity.

42 ENGINEERING↗

Maximizing Wave Energy Converter Power Extraction by Utilizing a Variable Negative Stiffness Magnetic Spring

Complex conjugate impedance matching is a key concept for wave energy converter design. Matching the impedance of the power take-off (PTO) system to the complex conjugate of the wave energy converter's (WEC) impedance ensures efficient transfer of energy from the WEC body motion to electrical power. In low frequency waves, impedance matching often requires a negative PTO stiffness. In this paper, an adjustable stiffness magnetic torsion spring will be presented and modeled to understand its potential to improve WEC performance. The spring has the ability to provide a negative stiffness, allowing the PTO impedance to more closely match the complex conjugate of the WEC impedance at low frequencies. The spring also supports an adjustable stiffness value, meaning it can be tuned according to the incoming wave conditions. The spring's tunability may put less stress on the rest of the PTO system in wave conditions outside its normal operation zone without sacrificing electrical power output. The adjustable magnetic spring's effects are modeled and explored in this paper by examining the resultant average annual electrical power and capacity factor. The study suggests that the tunable magnetic spring has the potential to significantly improve capacity factor while maintaining a high average electrical power.

16 TIDAL AND WAVE POWER↗

Discovery of FoTO1 and Taxol genes enables biosynthesis of baccatin III

Abstract Plants make complex and potent therapeutic molecules 1,2 , but sourcing these molecules from natural producers or through chemical synthesis is difficult, which limits their use in the clinic. A prominent example is the anti-cancer therapeutic paclitaxel (sold under the brand name Taxol), which is derived from yew trees (Taxusspecies) 3 . Identifying the full paclitaxel biosynthetic pathway would enable heterologous production of the drug, but this has yet to be achieved despite half a century of research 4 . WithinTaxus’ large, enzyme-rich genome 5 , we suspected that the paclitaxel pathway would be difficult to resolve using conventional RNA-sequencing and co-expression analyses. Here, to improve the resolution of transcriptional analysis for pathway identification, we developed a strategy we term multiplexed perturbation × single nuclei (mpXsn) to transcriptionally profile cell states spanning tissues, cell types, developmental stages and elicitation conditions. Our data show that paclitaxel biosynthetic genes segregate into distinct expression modules that suggest consecutive subpathways. These modules resolved seven new genes, allowing a de novo 17-gene biosynthesis and isolation of baccatin III, the industrial precursor to Taxol, inNicotiana benthamianaleaves, at levels comparable with the natural abundance inTaxusneedles. Notably, we found that a nuclear transport factor 2 (NTF2)-like protein, FoTO1, is crucial for promoting the formation of the desired product during the first oxidation, resolving a long-standing bottleneck in paclitaxel pathway reconstitution. Together with a new β-phenylalanine-CoA ligase, the eight genes discovered here enable the de novo biosynthesis of 3’-N-debenzoyl-2’-deoxypaclitaxel. More broadly, we establish a generalizable approach to efficiently scale the power of co-expression analysis to match the complexity of large, uncharacterized genomes, facilitating the discovery of high-value gene sets.

Science & Technology - Other Topics↗

Comparison of hardening and microstructures of ferritic/martensitic steels irradiated with fast neutrons and dual ions

Ferritic/martensitic steels T91 and HT9 were irradiated with neutrons (BOR-60 reactor) and dual ions (9 MeV Fe 3+ and 3.42 MeV energy degraded He 2+ ) from 369 to 520 °C and damage levels of 16.6 to 72 dpa to quantify the possibility of using ion irradiation to simulate neutron irradiation in terms of microstructures and mechanical properties. Nanoindentation testing was performed to obtain the bulk equivalent hardness of the dual-ion irradiated samples. For the neutron irradiated samples, both nanoindentation and Vickers hardness testing were conducted. Transmission Electron Microscopy (TEM) characterizations of the cavities, dislocation loops and precipitates were conducted to account for the strengthening contribution of each microstructure element. The good agreement between the microstructure-predicted (dispersed barrier hardening) and measured strength of the irradiated specimens demonstrated the accuracy of the strengthening model and the nanoindentation tests. Furthermore, the comparison of mechanical property and microstructure changes in ion and neutron irradiated structural materials indicated that ion irradiation replicated many neutron irradiation features. However, a single 70 °C temperature shift is insufficient to match all complex microstructures of neutron vs. ion irradiation over the irradiation temperature range of 369–520 °C.

36 MATERIALS SCIENCE↗

Programming approaches for scalability, performance, and portability of combustion physics codes

Here, this paper presents the process, strategy, and results associated with porting a typical combustion physics flow solver to current state-of-the-art and future massively-parallel computer architectures. Major focus is placed on the distinct algorithmic structure of these types of codes and how it can be integrated with modern programming paradigms for heterogeneous platforms (i.e., distributed many-core systems with accelerators). An end-to-end case study is presented that exemplifies the process in a generic manner, which then serves as a clear guide with respect to the strategy and best practices leading to a robust and adaptable framework that performs well, is durable over time, is portable, and requires minimal human-effort. This end is accomplished beginning with the use of a mature, validated, structured, multiblock code framework optimized for application of both Large Eddy Simulation (LES) and Direct Numerical Simulation (DNS). This code has been ported to a variety of platforms over the past decade, including most recently the Oak Ridge Leadership Computing Facility’s “Summit” Platform. The experience gained on these multiple platforms provides general insights and thus the results presented are not specific to any one code or platform other than the overarching trend toward distributed many-core systems with accelerators in order to move toward exascale performance. The resultant performance and scalability of the ported code is demonstrated on a real-world application; a state-of-the-art rotating detonation rocket engine simulation that matches the complex geometry and boundary conditions imposed as part of a companion experimental campaign.

97 MATHEMATICS AND COMPUTING↗

Review on the growth, properties and applications of self-assembled oxide–metal vertically aligned nanocomposite thin films—current and future perspectives

Self-assembled oxide–metal nanocomposite thin films have aroused great research interest owing to their wide range of functionalities, including metamaterials with plasmonic and hyperbolic optical properties, and ferromagnetic, ferroelectric and multiferroic behaviors. Oxide–metal nanocomposites typically self-assemble as metal particles in an oxide matrix or as a vertically aligned nanocomposite (VAN) with metal nanopillars embedded in an oxide matrix. Among them, the VAN architecture is particularly interesting due to the vertical strain control and highly anisotropic structure, enabling the epitaxial growth of materials with large lattice mismatch. In this review, the driving forces behind the formation of self-assembled oxide–metal VAN structures are discussed. Specifically, an updated in-plane strain compensation model based on the areal strain compensation concept has been proposed in this review, inspired by the prior linear strain compensation model. It provides a guideline for material selection for designing VAN systems, especially those involving complex orientation matching relationships. Based on the model, several case studies are discussed, comparing the microstructure and morphology of different oxide–metal nanocomposites by varying the oxide phase. Specific examples highlighting the coupling between the electrical, magnetic and optical properties are also discussed in the context of oxide–metal nanocomposites. Finally, future research directions and needs are also discussed.

36 MATERIALS SCIENCE↗

The Untold Story of Building the First Megaton Thermonuclear Fusion Device: The Simple Element and IVY Mike

This report is a research and development engineer’s perspective on the fascinating story of the world’s first megaton-class thermonuclear device, IVY Mike (10.4 Mt). Few modern scientific endeavors have matched the complexity and breadth of scientific achievement in such a short amount of time as IVY Mike. This paper will take a look at the design, engineering, fielding, and execution of the world’s first megaton-class physics experiment by Los Alamos Scientific Laboratory and the birth of industrial liquid hydrogen use spawned by the Cold War effort. Although others have written on aspects of this technical history, they have not benefited from access to the original classified documents used by the present author. The present paper must necessarily omit some technical details that remain classified but represents the most comprehensive summary of the engineering and fabrication of the IVY Mike device in the open literature.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗

Proton and electron RLA optics design

We describe optics designs of the key components of proton and electron Recirculating Linear Accelerators (RLAs). They are presented in the context of a high-power hadron accelerator being considered at ORNL and a CEBAF electron energy doubling study, FFA@CEBAF, being developed at Jefferson Lab. Both concepts rely on the Fixed-Field Alternating gradient (FFA) arc optics designs where multiple beam passes are transported by a single beam line. Some of the main challenges of the optics design are in synchronization and orbital and linear optics match of the individual passes with the linac straight. To minimize the complexity of the matching sections and make them more practical, it is preferable to complete as much of the orbital and optical match as possible within a single beam line using the FFA approach. The adiabatic matching technique proposed earlier is one such solution, but it requires a large number of cells. We present a much shorter matching section design based on another approach. A compact dog-leg-type section of several bending dipoles and quadrupoles is used to suppress the orbital offset and dispersion coming out of a periodic cell. Additional quadrupoles are used in the section to keep the beta functions under control and simplify their subsequent match to the linac. Initial beam tracking results are presented.

Benesch, J.↗

VoroClust

SAND2025-11465O VoroClust, also known as Voronoi Clustering, is a fast, density-based unsupervised clustering algorithm applicable to high-resolution and high-dimensional data. It operates as quickly as distance-based clustering methods while effectively capturing complex regional geometries, matching the performance of current density-based methods. VoroClust employs a data-centered sphere cover to reduce computational demands while preserving data topology. It propagates clusters outward from local density peaks. Although supervised machine learning is powerful for applications like image classification and segmentation, it requires comprehensive, consistent datasets, which many applications lack. Unsupervised clustering algorithms analyze the structure of each dataset rather than relying on similarities with other examples, making them well-suited for practical applications with insufficient or inappropriate data for supervised learning. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Ebeida, Mohamed [Sandia National Lab. (SNL-CA), Li↗

Melt-Pool Dynamics and Microstructure of Mg Alloy WE43 under Laser Powder Bed Fusion Additive Manufacturing Conditions

Magnesium-based alloy WE43 is a state-of-the-art bioresorbable metallic implant material. There is a need for implants with both complex geometries to match the mechanical properties of bone and refined microstructure for controlled resorption. Additive manufacturing (AM) using laser powder bed fusion (LPBF) presents a viable fabrication method for implant applications, as it offers near-net-shape geometrical control, allows for geometry customization based on an individual patient, and fast cooling rates to achieve a refined microstructure. In this study, the laser–alloy interaction is investigated over a range of LPBF-relevant processing conditions to reveal melt-pool dynamics, pore formation, and the microstructure of laser-melted WE43. In situ X-ray imaging reveals distinct laser-induced vapor depression morphology regimes, with minimal pore formation at laser-scan speeds greater than 500 mm/s. Optical and electron microscopy of cross-sectioned laser tracks reveal three distinct microstructural regimes that can be controlled by adjusting laser-scan parameters: columnar, dendritic, and banded microstructures. These regimes are consistent with those predicted by the analytic solidification theory for conduction-mode welding, but not for keyhole-mode tracks. The results provide insight into the fundamental laser–material interactions of the WE43 alloy under AM-processing conditions and are critical for the successful implementation of LPBF-produced WE43 parts in biomedical applications.

36 MATERIALS SCIENCE↗

Voltage-Matched Strings using 3-Terminal Tandems: Fundamentals and End Losses

Strings constructed from 3-terminal tandem (3TT) cells can provide some of the performance benefits of voltage-matching with less cell complexity than strings based on 4-terminal tandem cells. However, the circuitry for a 3TT string can become more complex, making circuit analysis more challenging. Here we illustrate the essential features of single-polarity voltage-matched (VM) 3TT strings using representative examples. End losses are intrinsic to this type of string, but can be reduced by minimizing m and n in the Vtop/Vbot VM ratio m/n, and further mitigated by increasing the string length. This analysis agrees with preliminary experimental results.

3TT↗

Multiscale model predictive control of battery systems for frequency regulation markets using physics-based models

In this work, we propose a multiscale model predictive control (MPC) framework for stationary battery systems that exploits high-fidelity models to trade-off short-term economic incentives provided by energy and frequency regulation (FR) markets and long-term degradation effects. We find that the MPC framework can drastically reduce long-term degradation while properly responding to FR and energy market signals (compared to MPC formulations that use low-fidelity models). Our results also provide evidence that sophisticated battery models can be embedded within closed-loop MPC simulations by using modern nonlinear programming solvers (we provide an efficient and easy-to-use implementation in Julia). We use insights obtained with our simulations to design a low-complexity MPC formulation that matches the behavior obtained with high-fidelity models. This is done by designing a suitable terminal penalty term that implicitly captures long-term degradation. The results suggest that complex degradation behavior can be accounted for in low-complexity MPC formulations by properly designing the cost function. We believe that our proof-of-concept results can be of industrial relevance, as battery vendors are seeking to participate in fast-changing electricity markets while maintaining asset integrity.

42 ENGINEERING↗