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At least 253 records · Page 14

Implementing a unified solver for nonlinearly constrained optimization

SQP and interior-point methods (also referred to as Lagrange-Newton methods) typically share key algorithmic components, such as strategies for computing descent directions and mechanisms that promote global convergence. Building on this insight, we introduce a unifying framework with eight building blocks that abstracts the workflows of Lagrange-Newton methods. We then present Uno, a modular C++ solver that implements our unifying framework and allows the automatic combination of a wide range of strategies with no programming effort from the user. Uno is meant to (1) organize mathematical optimization strategies into a coherent hierarchy; (2) offer a wide range of efficient and robust methods that can be compared for a given instance; (3) enable researchers to experiment with novel optimization strategies; and (4) reduce the cost of development and maintenance of multiple optimization solvers. Uno’s software design allows user to compose new customized solvers for emerging optimization areas such as robust optimization or optimization problems with complementarity constraints, while building on reliable nonlinear optimization techniques. We demonstrate that Uno is highly competitive against state-of-the-art solvers filterSQP, IPOPT, SNOPT, MINOS, LANCELOT, LOQO, and CONOPT on a subset of 429 small problems from the CUTE collection. Uno is available as open-source software under the MIT license at https://github.com/cvanaret/Uno and via its C, Julia, Python, Fortran, and AMPL interfaces.

97 MATHEMATICS AND COMPUTING↗

Self-organization of photoionized plasmas via kinetic instabilities

Abstract Self-organization in an unmagnetized collisionless plasma (in this paper) refers to formation of transient coherent structures such as collective oscillations (electrostatic waves) or magnetic fields resulting from so-called kinetic effects in the plasma. This topical review provides a comprehensive analysis of the self-organization of strong-field photoionized, non-equilibrium plasmas through kinetic instabilities. The authors propose and demonstrate a novel experimental platform that enables the formation of dense plasmas with known highly anisotropic and non-thermal electron velocity distribution functions on a timescale on the order of an inverse electron plasma frequency. We then show that such plasmas are highly susceptible to a hierarchy of kinetic instabilities, including two-stream, current filamentation and Weibel, that convert a fraction of the electron kinetic energy into electric and/or magnetic energy stored in self-organized structures. The electrostatic waves so produced are measured using a collective light (Thomson) scattering technique with femtosecond resolution as the kinetic instabilities aided by collisions eventually thermalize the plasma electrons. In addition, we describe a novel experimental technique that has made it possible to map the temporal evolution of the wavenumber spectrum of the thermal Weibel instability with picosecond resolution, which leads to the formation of quasi-static coherent magnetic fields with different topologies in photoionized plasmas. Finally, the paper summarizes the important results and discusses future directions on this topic.

Zhang, Chaojie (ORCID:0000000180353014)↗

A transport-based framework for solidification cracking in Ni-based superalloys processed by laser powder bed fusion

Solidification cracking remains a persistent barrier to laser powder bed fusion (LPBF) processing of solid-solution-strengthened (SSS) Ni-based superalloys and is commonly attributed to carbide formation, liquation-type failure, or elemental segregation. In this work, the cracking behavior of three SSS Ni-based superalloys—Inconel 625 (625), Inconel 617 (617), and Haynes 230 (230)—is examined under comparable LPBF conditions to evaluate the origins of their cracking susceptibility. Carbides were present in both 625 and 230, yet cracking behavior differed significantly. MC-type carbides in 625 remain discrete and preserve liquid connectivity, whereas Cr-rich M23C6 carbides in 230 form at cellular triple junctions that bottleneck the interdendritic liquid network, influencing cracking through liquid connectivity rather than as an independent cause. Alloy 617 exhibited anomalous segregation without resolvable secondary phases yet cracked mildly, indicating that extensive carbide formation is not a prerequisite for cracking. To rationalize these observations, a transport-limited framework is proposed in which cracking occurs when terminal-liquid feeding cannot accommodate solidification-induced strain; among the mechanisms evaluated, this framework is most consistent with the physical constraints imposed by LPBF solidification. Transport-based crack-susceptibility indexes incorporating permeability, viscosity, and solidification kinetics distinguish the alloy hierarchy; permeability ratios Krat increased from approximately 7 (625) to 11.5 (617) and 14.5 (230), with corresponding increases in the μ-weighted mushy zone risk index (CSIMZRM). These results are consistent with transport-limited liquid feeding as a rate-limiting contributor to solidification cracking in LPBF-processed SSS Ni-based superalloys, providing a physically grounded basis for alloy and process design.

Hyer, Holden [ORNL] (ORCID:0000000343915561)↗

High Speed In-situ X-ray Imaging of 3D Freeze Printing of Aerogels

3D freeze printing (3DFP) combines drop-on-demand (DOD) inkjet printing with freeze casting to fabricate lightweight and multifunctional aerogels with customized geometries. Freeze casting is an efficient and easily implemented method capable of fabricating porous, sponge-like structures for many different applications. This process enables tailoring the microstructure of the final product (i.e., pore morphology, alignment, average size distribution, etc.) by controlling the fabrication conditions and freezing kinetics. Furthermore, its combination with DOD printing provides the capability of engineering the macrostructure without relying on a mold as reported for 3D freeze-printed aerogels made from graphene, silver nanowires, and other nanocomposites. In this paper, we performed in-situ X-ray imaging to understand the inside process dynamics in 3DFP using a commercially available colloidal silica ink. We investigated the 3DFP process with the following hierarchy: first, single droplets; then, uniform lines obtained from coalescence of droplets; and finally, three consecutive lines deposited layer by layer. With the help of X-ray imaging, the importance of the balance between material deposition and freezing rates was shown in-situ by the observation inside of the freeze front following the tip of the printed line. The effects of the substrate temperature on the elimination of undesired interfacial boundaries were also shown by the observed ice crystals penetrating from lower to upper layer.

36 MATERIALS SCIENCE↗

Design of heterogeneous structured Al alloys with wide processing window for laser-powder bed fusion additive manufacturing

Required microstructural attributes of an alloy vary with structural applications. The microstructural fine-tuning capability of laser-powder bed fusion (L-PBF) additive manufacturing (AM) enables application specific manufacture of the components. Such manufacture with L-PBF AM requires alloys that exhibit wide processing window and are amenable to multiple deformation mechanisms. However, high hot cracking susceptibility of Al alloys poses a barrier to such printability-performance synergy. In this work we show that an integration of, a) grain refinement through heterogeneous nucleation, and b) eutectic solidification, leads to crack-free parts at wide range of process parameters, microstructural heterogeneity, and hierarchy in the Al-Ni-Ti-Zr alloy. Such an integration targets hot cracking at multiple stages of solidification in L-PBF as opposed to the contemporary alloy design strategies that target hot-cracking at only specific stages of solidification. The Al-Ni-Ti-Zr alloy exhibits excellent printability and a high as-built tensile performance. Due to the wide processing window and amenability to multiple deformation mechanisms, the alloy microstructure and subsequently the performance, can be fine-tuned. Here, such strategy opens the gateway for application-specific manufacture of Al alloys with L-PBF AM and establishes a fundamental shift in current methodologies for design of these alloys for L-PBF AM.

36 MATERIALS SCIENCE↗

Synergy of tensile strength and high cycle fatigue properties in a novel additively manufactured Al-Ni-Ti-Zr alloy with a heterogeneous microstructure

Alloy design strategies in additive manufacturing (AM) to achieve grain refinement and terminal eutectic solidification have been introduced to engineer Al alloys having microstructural hierarchy and heterogeneity. Such alloy design strategies enable crack-free builds with an expanded AM processing window and pushed the strength limit in Al alloys. However, fatigue performance of Al alloys made by AM is restricted by the presence of process induced defects and its stochasticity. In this work, tensile and high cycle fatigue (HCF) behavior of a novel Al-Ni-Ti-Zr alloy with a heterogeneous microstructure is studied in the as-built condition, supplemented by detailed microstructural and mechanical characterization. Excellent strength-ductility synergy of 342 MPa and 16% failure strain achieved in the alloy was associated with the microstructural attributes that pertain to the novel alloy. Additionally, the alloy showed excellent HCF performance with a fatigue endurance limit to ultimate tensile strength ratio of 0.29 in flexural fatigue mode. The study revealed the existence of multiple crack retardation mechanisms and favorable crack propagation pathways through the fine-grained regions which enabled good fatigue performance to the alloy. Further, a probabilistic model has been used to estimate the fatigue life of the alloy as a function of the stochastic microstructure by utilizing the statistical distribution of pores, solid-state inclusions, and grains in the AM Al alloy. Finally, the model parametric trends are consistent with the experimental observations.

36 MATERIALS SCIENCE↗

Code Verification and Solution Verification framework in pin-resolved neutron transport code MPACT

Program verification in scientific computing encompasses the application of formal and mathematical techniques to a scientific computing code for its credibility, accuracy, and validity. Code Verification identifies bugs and performance issues in the software development stage. Solution Verification assesses the applicability of the code and the accuracy of the solution to problems of interest. Both activities utilize application cases and quantify the error against prescribed acceptance criteria. However, simply executing more application cases does not guarantee stronger or more comprehensive credibility. Here, we establish a verification framework that involves Code Verification and Solution Verification, both of which work together such that the overarching goal of “converge to the correct answer for the intended application” can be reasonably inferred. The application of such a verification framework is demonstrated using the pin-resolved neutron transport code MPACT, where standard unit tests and regression tests are covered, and where the Method of Exact Solutions and the Method of Manufactured Solutions are successfully used. Additionally, the applicability of Method of Manufactured Solutions is extended to the OECD/NEA C5G7 benchmark problems of practical material and geometric configurations. Solution Verification activities are demonstrated on a practical hierarchy of application models of increasing complexity ranging from 2D pin cell problems to 3D assembly problems. The convergence behavior and rate of convergence with respect to each individual variable are studied and provided. This framework can be adapted broadly to other fields involving scientific computing codes.

97 MATHEMATICS AND COMPUTING↗

Topological approach to electron correlations at fractional quantum Hall effect

Highlights: • Braids in 2D electron systems in magnetic field acquire a cyclotron metrics. • Commensurability of 2D braids with Wigner crystal of electrons leads to FQHE. • Homotopy invariants define the hierarchy of FQHE universal in all 2D Hall systems. • Composite fermions illustrate multiloop braids in the simplest homotopy case. • Correlations in FQHE reveal long-range quantum entanglement of all electrons. The classification of homotopy invariants in interacting multi-electron 2D systems at quantizing magnetic fields is presented, explaining the topologically protected correlations occurring at integer and fractional quantum Hall effects. The long-range quantum entanglement is essential for homotopy correlated phases in contrast to the binary entanglement for conventional phases with local order parameters. The classification of homotopy long-range correlated phases induced by the Coulomb interaction of electrons has been derived in terms of homotopy invariants, which are universal and robust against local disorder and single-particle crystal field, as illustrated by experimental observations in various materials with different microscopic structure, like GaAs 2DES, graphene monolayer and bilayer and in Chern topological insulators. The homotopy phases are demonstrated to be topologically protected and immune to single-particle perturbations, temperature chaos and variation of the electron interaction strength. The nonzero repulsive interaction between electrons is shown, however, to be essential for the definition of the homotopy invariants, which disappear in gaseous systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Helicity, spin, and infra-zilch of light: A Lorentz covariant formulation

Highlights: • Spin and orbital parts of angular momentum. • The helicity tensor contains the helicity, spin and infra-zilch currents. • The helicity tensor is a Noether current for a duality-symmetric action. • Symmetry generator for the helicity tensor. • The helicity tensor is conserved in Lorenz gauge. In this paper, a novel conserved Lorentz covariant tensor, termed the helicity tensor, is introduced in Maxwell theory. The conservation of the helicity tensor expresses the conservation laws contained in the helicity array, introduced by Cameron et al. (2012), including helicity, spin, as well as the spin-flux or infra-zilch. The Lorentz covariance of the helicity tensor is in contrast to previous formulations of the helicity hierarchy of conservation laws, which required the non-Lorentz covariant transverse gauge. The helicity tensor is shown to arise as a Noether current for a variational symmetry of a duality-symmetric Lagrangian for Maxwell theory. This symmetry transformation generalizes the duality symmetry and includes the symmetry underlying the conservation of the spin part of the angular momentum.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Flame-retardant cellulose-aerogel composite from agriculture waste for building insulation

Bio-based thermal insulation materials are in high demand due to their availability, reproducibility, and carbon-sequestration nature. However, high flammability, moisture condensation, and high thermal conductivity of biogenic material are major concerns for sustainable building applications. In this study, we report the fire-retardant cellulose aerogel insulation nanocomposites derived from wheat straw and silica aerogel, in which sodium bicarbonate improves its fire retardancy. We combined blended straw fibers and hammermilled straw fibers to create a structural hierarchy composite. The blended straw, with its longer and thicker size, served as reinforcement, while the hammermilled straw fibers acted as filler. This hierarchical structure was further integrated with aerogel for applications in green buildings. The as-prepared materials show a low thermal conductivity of 24.1 mW/m.K, high flexural modulus of 736 MPa, hydrophobicity with a water contact angle of 110.42°, and excellent fire retardancy. Altogether, this work provides an effective method for the synthesis of fire-retardant biogenic thermal insulation materials and shows a promising way for next-generation bio-based insulation materials.

36 MATERIALS SCIENCE↗

An aggregation-based nonlinear multigrid solver for two-phase flow and transport in porous media

A nonlinear multigrid solver for two-phase flow and transport in a mixed fractional-flow velocity-pressure-saturation formulation is proposed. The solver, which is under the framework of the full approximation scheme (FAS), extends our previous work on nonlinear multigrid for heterogeneous diffusion problems. The coarse spaces in the multigrid hierarchy are constructed by first aggregating degrees of freedom, and then solving some local flow problems. The mixed formulation and the choice of coarse spaces allow us to assemble the coarse problems without visiting finer levels during the solving phase, which is crucial for the scalability of multigrid methods. Specifically, a natural generalization of the upwind flux can be evaluated directly on coarse levels using the precomputed coarse flux basis vectors. We find that the resulting solver is applicable to problems discretized on general unstructured grids. The performance of the proposed nonlinear multigrid solver in comparison with the standard single level Newton's method is demonstrated through challenging numerical examples. It is observed that the proposed solver is robust for highly nonlinear problems and clearly outperforms Newton's method in the case of high Courant-Friedrichs-Lewy (CFL) numbers.

58 GEOSCIENCES↗

Mechanism of ion pairing–induced co-ion penetration into the stern layer

In classical electric double layer (EDL) theory, co-ions—ions carrying the same charge as the electrode—are assumed to be excluded from the Stern layer because of electrostatic repulsion. However, ion pairing with adsorbed counterions may enable co-ions to access the EDL, a phenomenon that remains underexplored. Key questions therefore remain unresolved, including how deeply co-ions penetrate, how ion-specific properties govern them, and how ion pairing within the EDL differs from bulk solution. Here, in this study, we employ molecular dynamics simulations combined with well-tempered metadynamics to quantify co-ion penetration and ion-pairing thermodynamics at positively charged Mg-Al layered double hydroxide interfaces (σ = +20.6 μC/cm 2 ) in aqueous chloride electrolytes across 0.005–3 M range. We reveal a concentration-driven crossover: at dilute conditions, counterion–co-ion contact ion pairing (CIP) is thermodynamically unfavorable or only weakly favorable (ΔG CIP = +0.12 kcal/mol for Li + to −0.42 kcal/mol for K + ), leading to co-ion exclusion. As concentration increases (≥0.5 M), enhanced screening reduces surface repulsion and stabilizes CIP thermodynamics (ΔG CIP = −0.89 kcal/mol for Li + to −1.05 kcal/mol for K + at 3 M), enabling monovalent co-ions to penetrate the Stern layer following the hydration hierarchy K + > Na + > Li + , while divalent co-ions (Mg 2+ , Ca 2+ ) remain in the diffuse layer, forming only solvent-separated pairs. Comparison with bulk solution shows interfacial ion pairing is suppressed at low concentrations but converges to bulk-like thermodynamics at high concentrations, indicating surface effects vanish under strong screening. These results establish a quantitative framework linking ion-pairing thermodynamics to co-ion penetration and providing strategies to design electrochemical interfaces.

Co-ion penetration↗

Design optimization of integrated cooling inserts in modular Fischer-Tropsch reactors

Sustainable production of liquid fuels and feedstocks from atmospheric CO 2 through carbon recycling technologies is necessary to broaden decarbonization efforts and further reduce global emissions. Fischer–Tropsch (FT) reactors can address this challenge by providing storable, high-value liquid hydrocarbon fuels and feedstocks from syngas generated through reductive CO 2 utilization. FT technology, however, is most cost effective at large-scale, fixed-site plants and does not effectively address the smaller, globally distributed CO 2 point sources. Alternatively, smaller, modular reactors can be composed together to the specific scale of the emission source, yielding a flexible solution that enables more widespread deployment. In these modular reactors, thermal management using a finned cooling insert embedded within the catalyst matrix is critical to maintaining the performance and viability. Thus, in this work, topology optimization is used to determine the cooling insert geometry that maximizes reactor productivity while preventing auto-thermal runaway. Optimal designs are generated for varying number of constituent fins and over a range of maximum operating temperatures. Constraints including minimum feature length-scales and prescribed cooling insert material are imposed on the designs to enhance manufacturability. The impact of design features such as insert tapering and increased length scale hierarchy is automatically revealed by the systematic design framework employed. Here, this approach thus generates novel optimal geometries while automating, accelerating, and enhancing the design process compared to traditional heuristic approaches for cooling insert design in modular FT reactors.

30 DIRECT ENERGY CONVERSION↗

Boosting efficiency and reducing graph reliance: Basis adaptation integration in Bayesian multi-fidelity networks

The computational cost of high-fidelity numerical models makes outer-loop analysis, which requires repeated interrogation of the model such as uncertainty quantification, computationally demanding. Multi-fidelity methods, which construct a surrogate model using data from an ensemble of models of varying cost and accuracy, can substantially reduce the cost of outer-loop analysis. However, these methods can be difficult to apply when the model ensemble does not admit a clear hierarchy a priori and the correlations between models are low. Consequently, in this paper, we present a multi-fidelity method that leverages dimension reduction to enhance the correlation between models, thereby reducing the amount of data needed to train a surrogate from an unordered ensemble of models. Our method utilizes basis adaptation to build low-dimensional polynomial chaos expansions of each model and employs Multi-fidelity Networks to encode the relationships among models. We show that the resulting method exhibit two notable advantages over its counterpart: (1) enhanced accuracy (both reduced bias and variance); and (2) reduced dependency on the graph structure encoding relationships among models. We demonstrate the approach on an analytical test problem and a challenging finite element model for a spent nuclear fuel. Our method produces a surrogate model that is significantly more accurate than either a single-fidelity surrogate or a multi-fidelity surrogate constructed without basis adaptation.

42 ENGINEERING↗

A multiscale design method using interpretable machine learning for phononic materials with closely interacting scales

Manipulating the dispersive characteristics of vibrational waves is beneficial for many applications, e.g., high-precision instruments. architected hierarchical phononic materials have sparked promise tunability of elastodynamic waves and vibrations over multiple frequency ranges. In this article, hierarchical unit-cells are obtained, where features at each length scale result in a band gap within a targeted frequency range. Our novel approach, the ‘‘hierarchical unit-cell template method,’’ is an interpretable machine-learning approach that uncovers global unit-cell shape/topology patterns corresponding to predefined band-gap objectives. A scale-separation effect is observed where the coarse-scale band-gap objective is mostly unaffected by the fine-scale features despite the closeness of their length scales, thus enabling an efficient hierarchical algorithm. Moreover, the hierarchical patterns revealed are not predefined or self-similar hierarchies as common in current hierarchical phononic materials. Furthermore, our approach offers a flexible and efficient method for the exploration of new regions in the hierarchical design space, extracting minimal effective patterns for inverse design in applications targeting multiple frequency ranges.

Architected materials↗

Group additivity values for the heat of formation of C 2 –C 8 alkanes, alkyl hydroperoxides, and their radicals

A set of 58 group additivity values (GAV) for the calculation of the heat of formation is derived from an extensive and accurate database of 192 ab initio heats of formation. The ab initio values are from companion calculations at the CCSD(T)–F12/cc-pVTZ-F12//B2PLYPD3/cc-pVTZ level of theory employing second order connectivity based hierarchy reference reactions with ANL energies for the reference species. This database of 192 species consists of alkanes (RH), alkyl radicals ($\dot{\text {R}}$), alkyl hydroperoxides (RO 2 H), alkyl-peroxy (R$\dot{\text {O}}$ 2 ) radicals, and hydroperoxy-alkyl ($\dot{\text {Q}}$OOH) radicals of all of the isomers of C 2 –C 5 alkane fuels and a select set of C 6 –C 8 isomers. The GAV and ab initio based enthalpies for this dataset show excellent agreement, with an estimated 2σ uncertainty of 0.9 kcal mol –1 . Among the 58 GAV terms, 40 are refinements of previously reported terms, while 18 are newly developed. These new GAV terms are mainly non-next-nearest neighbor interactions (NNI) and β-corrections. The inclusion of these new groups significantly improves the accuracy of the GAV estimates of the heats of formation. Finally, the updated GAVs can be used with increased confidence to estimate the heats of formation of combustion relevant hydrocarbons and oxygenated hydrocarbons and their corresponding radicals, which are important in predicting low-temperature chemistry and are critical in the development of accurate chemical kinetic models.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Time-dependent-bases with local CUR decomposition method for accelerating turbulent combustion simulations

Here, this study presents a novel reduced-order modeling framework, Time-Dependent Bases with Local CUR decomposition (TDB-L-CUR), designed to efficiently and accurately approximate the species transport equations in reacting flow simulations. The method extends the existing TDB-CUR approach for chemically reacting flows (Jung et al. Comput. Methods Appl. Mech. Engrg. 437 (2025) 117758), which leverages matrix decomposition techniques to form a global-in-space, time-dependent low-dimensional manifold. While TDB-CUR performs well in homogeneous systems, it may be less well-suited to spatially heterogeneous systems such as turbulent flames, where higher-rank approximations are typically required. The proposed TDB-L-CUR framework introduces two methodological extensions to the baseline approach. First, it applies unsupervised clustering to partition the physical domain into distinct regions, enabling spatially localized manifold construction, thereby reducing the rank required for the reduced-order representation. Second, it incorporates a computational singular perturbation (CSP)-based scheme for identifying and penalizing fast species, allowing for spatio-temporally adaptive mitigation of chemical stiffness. The proposed framework is validated on a hierarchy of test cases, including a one-dimensional premixed flame, a two-dimensional nonpremixed ignition case with vortex interaction, and a three-dimensional turbulent premixed flame. TDB-L-CUR significantly improves accuracy over TDB-CUR while further reducing computational cost. The fully on-the-fly formulation of TDB-L-CUR (i.e., requiring no offline training or prior knowledge) makes it a robust and scalable tool for reduced-order modeling of reactive flows.

Local manifold↗

A multi-phase-field model of topological pattern formation during electrochemical dealloying of binary alloys

Porous metal structures produced by electrochemical dealloying have been extensively studied for use in various applications that require high surface areas. A new comprehensive multi-phase-field (MPF) model is proposed to study topological porous patterns formed by spontaneously etching a bulk binary alloy that involves electrochemical reactions, bulk and surface diffusion, ion transport, applied electrode potential, and charge conservation. The governing equations for the alloy-porous cluster-electrolyte system account for a generalized Butler-Volmer electrochemical reaction and are in accordance with the classical nucleation theory. Based on a quantitative examination of the effects of electrode potential and precursor composition, the simulation results reproduce typical phenomena including passive surface dealloying, active porosity evolution, critical potential, and characteristic length scale in two-dimension (2-D) and three-dimension (3-D). To consider more complicated dealloying systems, the evolutions of a bimodal porous metal structure, nanocomposite, and nested porous network with a structured hierarchy are investigated. Finally, the proposed model can be a useful tool for understanding and predicting the morphology evolution of diverse porous structures during electrochemical dealloying.

Hierarchical porous structure↗