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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 127 records · Page 7

Factorial growth at low orders in perturbative QCD: control over truncation uncertainties

A method, known as “minimal renormalon subtraction”, relates the factorial growth of a perturbative series (in QCD) to the power p of a power correction Λ p /Q p . (Λ is the QCD scale, Q some hard scale.) Here, the derivation is simplified and generalized to any p , more than one such correction, and cases with anomalous dimensions. Strikingly, the well-known factorial growth is seen to emerge already at low or medium orders, as a consequence of constraints on the Q dependence from the renormalization group. The effectiveness of the method is studied with the gluonic energy between a static quark and static antiquark (the “static energy”). Truncation uncertainties are found to be under control after next-to-leading order, despite the small exponent of the power correction ( p = 1) and associated rapid growth seen in the first four coefficients of the perturbative series.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Modeling the AC Power Flow Equations with Optimally Compact Neural Networks: Application to Unit Commitment

Nonlinear power flow constraints render a variety of power system optimization problems computationally intractable. Emerging research shows, however, that the nonlinear AC power flow equations can be successfully modeled using neural networks. These neural networks can be exactly transformed into mixed integer linear programs and embedded inside challenging optimization problems, thus replacing nonlinearities that are intractable for many applications with tractable piecewise linear approximations. Such approaches, though, suffer from an explosion of the number of binary variables needed to represent the neural network. Accordingly, this paper develops a technique for training an "optimally compact'' neural network, i.e., one that can represent the power flow equations with a sufficiently high degree of accuracy while still maintaining a tractable number of binary variables. We demonstrate the use of this neural network as an approximator of the nonlinear power flow equations by embedding it in the AC unit commitment problem, transforming the problem from a mixed integer nonlinear program into a more manageable mixed integer linear program. We use the 14-, 57-, and 89-bus networks as test cases and compare the AC-feasibility of commitment decisions resulting from the neural network, DC, and linearized power flow approximations. Our results show that the neural network model outperforms both the DC and linearized power flow approximations when embedded in the unit commitment problem. The neural network formulation most often selects a feasible unit commitment schedule, and furthermore, it only s

AC power flow↗

Radiative transfer in spherical dust shells using a generalized two-stream Eddington approximation

Application of a generalized two-stream Eddington approximation to the problem of radiative transfer in extended, spherically symmetric dust shells is presented. It is assumed that the radiation field can be characterized by the mean intensity, the flux, and a positionally dependent direction cosine specifying the division into two solid-angle ranges. The direction cosine is not specified a priori and is a function of the geometry, opacity, and emissivity in the dust shell. A multiple-grain-size multiple-temperature-distribution dust shell is postulated in which isotropic and anisotropic scattering as well as absorption and thermal reemission are allowed. A program has been developed that solves for the multiple temperature distributions by applying the constraint of radiative equilibrium to each grain size, and then calculates emergent fluxes. Results of one such calculation are presented for a model dust shell having a maximum optical depth (approximately 41) in the visible, clearly showing large optical extinction and a moderate infrared excess.

Haisch, B. M.↗

Quantum Approximate Optimization with Hard and Soft Constraints

Challenging computational problems arising in the practical world are frequently tackled by heuristic algorithms. Small universal quantum computers will emerge in the next year or two, enabling a substantial broadening of the types of quantum heuristics that can be investigated beyond quantum annealing. The immediate question is What experiments should we prioritize that will give us insight into quantum heuristics? One leading candidate is the quantum approximate optimization algorithm (QAOA) metaheuristic. Here, we provide a framework for designing QAOA circuits for a variety of combinatorial optimization problems with both hard constraints that must be met and soft constraints whose violation we wish to minimize. We work through a number of examples, and discuss design principles and implementation considerations.

Hadfield, Stuart↗

Examining the Impact of Local Constraint Violations on Energy Computations in DFT

ABSTRACT This work examines the impact of locally imposed constraints in Density Functional Theory (DFT). Using a metric referred to as the extent of violation index (EVI), we quantify how well exchange‐correlation functionals adhere to local constraints. Applying EVIs to a diverse set of molecules for GGA functionals reveals constraint violations, particularly for semi‐empirical functionals. We leverage EVIs to explore potential connections between these violations and errors in chemical properties. While no correlation is observed for atomization energies, a significant statistical correlation emerges between EVIs and total energies. Similarly, the analysis of reaction energies suggests weak positive correlations for specific constraints. However, definitive conclusions about error cancellation mechanisms cannot be made at this time. These observations revealed by EVIs may be useful for consideration when designing future generations of semilocal functionals.

Khanna, Vaibhav [Department of Chemistry Universit↗

Advanced Capabilities for Emergency Response Operations (ACERO)

The use of unmanned aircraft systems (UAS) to support disaster management is becoming more widespread. Uninhibited by many of the operational constraints imposed on crewed aircraft, UAS have the potential to augment the aerial response in a number of ways, including supporting situation awareness, thereby accelerating disaster management efforts. The intent of the Scalable Traffic management for Emergency Response Operations (STEReO) activity is to build an ecosystem that will allow small UAS (sUAS) operations to fly safely in the airspace during disaster management events. The first step toward this goal was to develop a small, single-user tool (the UASP-kit) that will enhance an sUAS pilot’s situation awareness of the airspace. In a subsequent project (Advanced Capabilities for Emergency Response Operations (ACERO)) the UASP-kit will be expanded and built upon to develop and airspace management tool.

STEReO↗

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↗

Microsimulation of Energy and Flow Effects from Optimal Automated Driving in Mixed Traffic

In this paper we study the energy and traffic impact of a proposed Anticipative Cruise Controller in a PTV VISSIM microsimulation environment. We dissect our controller into two parts: 1. the unconnected mode, active when following a human-driven vehicle, and 2. the connected mode, active when following another automated vehicle equipped with connectivity. Probabilistic constraints balance safety considerations with inter-vehicle compactness, and vehicle constraints for acceleration capabilities are expressed through the use of powertrain maps. Emergent highway traffic scenarios are then modeled using time headway distributions from empirical traffic data. To study the impact of automation over a range of demands of free-flow to stop-and-go, we vary vehicle flux from low to high and vary automated vehicle penetration from low to high. When examining all-human driving scenarios, network capacity failed to meet demand in high-volume scenarios, such as rush-hour traffic. We further find that with connected automated vehicles introduced, network capacity was improved to support the high-volume scenarios. Finally, we examine energy efficiencies of the fleet for conventional, electric, and hybrid vehicles. We find that automated vehicles perform at a 10%-20% higher energy efficiency over human drivers when considering conventional powertrains, and find that automated vehicles perform at a 3%-9% higher energy efficiency over human drivers when considering electric and hybrid powertrains. Due to secondary effects of smoothing traffic flow and reducing unnecessary braking, energy benefits also apply to human-driven vehicles that interact with automated ones. Such simulated humans were found to drive up to 10% more energy-efficiently than they did in the baseline all-human scenario.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Non-canonical kinetic structures in the swampland

We consider how the swampland criteria might be applied to models in which scalar fields have nontrivial kinetic terms, particularly in the context of P (φ, X) theories, popularly used in approaches to inflation, to its alternatives, and to the problem of late-time cosmic acceleration. By embedding such theories in canonical multi-field models, from which the original theory emerges as a low-energy effective field theory, we derive swampland constraints, and study the circumstances under which these might be evaded while preserving cosmologically interesting phenomenology. We further demonstrate how these successes are tied to the phenomenon of turning in field space in the multi-field picture. We study both the general problem and specific examples of particular interest, such as DBI inflation.

79 ASTRONOMY AND ASTROPHYSICS↗

Sequential multidimensional heteroepitaxy of chalcogen-sharing 3D ZnSe and 2D MoSe 2 with quasi van der Waals interface engineering

Two-dimensional (2D) materials are emerging as a promising platform for epitaxial growth, largely free from the constraints of lattice constant and thermal expansion coefficient mismatches. Among them, transition metal dichalcogenides (TMDs), known for their superior electrical properties, are ideal for ultrathin semiconductor applications. Their unique epitaxial characteristics enable seamless integration with 3D materials, facilitating the development of gate stacks and heterojunction devices. In this regard, developing a process for growing high-quality 3D epitaxial materials before and after the growth of 2D TMDs and understanding the 2D/3D interface are crucial. This study demonstrates the sequential growth of fully epitaxial ZnSe/MoSe 2 /ZnSe heterostructures using metal-organic chemical vapor deposition. ZnSe and MoSe 2 , sharing chalcogen elements, enable large-area quasi van der Waals epitaxy with sharp interfaces without intermediate phase. Multiscale analysis involving transmission electron microscopy and density functional theory calculation reveals lattice commensurability, van der Waals gaps, termination, and interfacial reconstruction. Understanding these interactions is crucial for advancing multidimensional integration of 2D and 3D materials.

36 MATERIALS SCIENCE↗

Scalable Pattern Matching in Metadata Graphs via Constraint Checking

Pattern matching is a fundamental tool for answering complex graph queries. Unfortunately, existing solutions have limited capabilities: They do not scale to process large graphs and/or support only a restricted set of search templates or usage scenarios. Moreover, the algorithms at the core of the existing techniques are not suitable for today’s graph processing infrastructures relying on horizontal scalability and shared-nothing clusters, as most of these algorithms are inherently sequential and difficult to parallelize. In this article we present an algorithmic pipeline that bases pattern matching on constraint checking. The key intuition is that each vertex and edge participating in a match has to meet a set of constraints implicitly specified by the search template. These constraints can be verified independently and typically are less expensive to compute than searching the full template. The pipeline we propose generates these constraints and iterates over them to eliminate all the vertices and edges that do not participate in any match, thus reducing the background graph to a subgraph that is the union of all template matches—the complete set of all vertices and edges that participate in at least one match. Additional analysis can be performed on this annotated, reduced graph, such as full match enumeration, match counting, or computing vertex/edge centrality. Furthermore, a vertex-centric formulation for constraint checking algorithms exists, and this makes it possible to harness existing high-performance, vertex-centric graph processing frameworks. This technique (i) enables highly scalable pattern matching in metadata (labeled) graphs; (ii) supports arbitrary patterns with 100% precision; (iii) enables tradeoffs between precision and time-to-solution, while always selects all vertices and edges that participate in matches, thus offering 100% recall; and (iv) supports a set of popular data analytics scenarios. We implement our approach on top of HavoqGT, an open-source asynchronous graph processing framework, and demonstrate its advantages through strong and weak scaling experiments on massive scale real-world (up to 257 billion edges) and synthetic (up to 4.4 trillion edges) labeled graphs, respectively, and at scales (1,024 nodes / 36,864 cores), orders of magnitude larger than used in the past for similar problems. This article serves two purposes: First, it synthesises the knowledge accumulated during a long-term project. Second, it presents new system features, usage scenarios, optimizations, and comparisons with related work that strengthen the confidence that pattern matching based on iterative pruning via constraint checking is an effective and scalable approach in practice. The new contributions include the following: (i) We demonstrate the ability of the constraint checking approach to efficiently support two additional search scenarios that often emerge in practice, interactive incremental search and exploratory search. (ii) We empirically compare our solution with two additional state-of-the-art systems, Arabsque and TriAD. (iii) We show the ability of our solution to accommodate a more diverse range of datasets with varying properties, e.g., scale, skewness, label distribution, and match frequency. (iv) We introduce or extend a number of system features (e.g., work aggregation, load balancing, and the ability to cap the generated traffic) and design optimizations and demonstrate their advantages with respect to improving performance and scalability. (v) We present bottleneck analysis and insights into artifacts that influence performance. (vi) We present a theoretical complexity argument that motivates the performance gains we observe.

97 MATHEMATICS AND COMPUTING↗

Comparison of Approaches for CO 2 Sequestration as Solid Carbon Products

The growing global climate crisis linked to the rising atmospheric CO 2 levels calls for urgent and innovative solutions. Fixing CO 2 as valuable solid carbon products, such as carbon nanofibers or nanotubes (CNFs or CNTs), offers a promising way to potentially achieve net-negative CO 2 emissions. However, direct CO 2 -to-solid carbon faces significant thermodynamic and kinetic constraints, especially under mild reaction conditions. This mini-review compares three emerging approaches for CO 2 conversion into solid carbon: 1) using molten salt at high temperatures to produce CNFs or CNTs, 2) converting CO 2 to amorphous carbon with pyrophoric liquid metals at near room temperature, and 3) employing an electrocatalytic-thermocatalytic tandem process to produce CNFs at relatively mild temperatures. We examine the underlying principles, thermodynamic driving forces, and recent advances of each approach, and discuss the challenges and opportunities in catalyst development, reactor design, and energy management. We aim to highlight CO 2 fixation, facilitate net-negative CO 2 emissions, and stimulate more innovations for both environmental and economic benefits.

99 GENERAL AND MISCELLANEOUS↗

Space station pressurized laboratory safety guidelines

Before technical safety guidelines and requirements are established, a common understanding of their origin and importance must be shared between Space Station Program Management, the User Community, and the Safety organizations involved. Safety guidelines and requirements are driven by the nature of the experiments, and the degree of crew interaction. Hazard identification; development of technical safety requirements; operating procedures and constraints; provision of training and education; conduct of reviews and evaluations; and emergency preplanning are briefly discussed.

Mcgonigal, Les↗

Guidelines for Verification Strategies to Minimize RISK Based on Mission Environment, -Application and -Lifetime (MEAL)

There is a trend of compromising verification testing to address the cost and schedule constraints, which poses a high-risk posture for programs/projects. Current and emerging aerospace scientific and/or human exploration programs continue to pose new technological challenges. These technological challenges combined with finite budgets and truncated schedules are forcing designers, scientists, engineers, and managers to push technologies to their physical limits. In addition, budget and schedule pressures challenge how those technologies/missions are verified. A clear understanding of the different verification processes is needed to ensure the proper verification of the technology within the mission (i.e., capabilities, advantages, and limitations). The goal of verification is to prove through test, analysis, inspection, and/or demonstration that a product provides its required function while meeting the performance requirements. It is important that verification yield understanding of representative performance under worst-case conditions so that margins to failure can be evaluated for proposed applications. The capabilities, advantages, and limitations of the testing and inspection performed at each level are different, and the risk incurred by omitting a verification step depends on the level of integration as well as Mission, Environment, Application and Lifetime (MEAL). This paper focuses on verification processes. The goal of the verification process is to ensure the given avionics technology could be safely implemented on the given MEAL consistent with the program/project risk posture.

Gonzalez, Oscar↗

Global search of resonant trasfers for a Europa Lander to Clipper data relay

Following its prime mission Europa Clipper becomes a potential asset to relay data from a proposed Europa Lander back to Earth. To this end, we describe an efficient method to globally search for trajectories that repeatedly fly over the same location of Europa. Different families of trajectories emerge with different flyby geometries that satisfy a convoluted set of landing constraints. Here, the landing location and local solar time must match a limited set derived from expected Clipper observations, while providing multiple opportunities to land in a given season. We include estimates for data volume and radiation dose associated with these resonant trajectories.

Campagnola, Stefano↗

A Measurement of νe Appearance and νµ Disappearance Using 10 Years of Data from the NOvA Experiment

NOvA is a long baseline neutrino experiment with an 810 km baseline, using the NuMIbeam at Fermilab, and a functionally identical near and far detector operating at an angle14 mrad off axis from the beam. NOvA jointly measures muon neutrino (and antineutrino)disappearance and electron neutrino (and antineutrino) appearance to make a measurementof sin2θ23, δCP, and ∆m232, including its sign, the mass ordering.This dissertation reports a new measurement from NOvA, using 10 years of data, with a totalexposure of 26.6 ×1020 POT of neutrino beam and 12.5 ×1020 POT of antineutrino beam.This represents 95.6% more neutrino beam exposure since the last NOvA analysis. Aspects ofthe analysis are discussed in detail, including neutrino energy estimation, analysis systematicuncertainties, including the implementation of systematics new to the NOvA analysis, andthe Bayesian fit infrastructure using Markov Chain Monte Carlo (MCMC).The analysis yields the following credible intervals for the oscillation parameters assumingthe normal ordering: δCP = 0.930+0.210−0.290 π ∪0.150+0.150−0.110 π,∆m232 = 2.424+0.035−0.040 × 10−3eV2,and sin2θ23 = 0.55+0.02−0.06, with a 76% preference for normal ordering using a prior for sin2(2θ13)using Daya Bay’s measurement. If the Daya Bay sin2(2θ13) vs ∆m232 constraint is used as aprior instead, an 87% preference for normal ordering emerges.

43 PARTICLE ACCELERATORS↗

Agent-Based Simulation Framework for Multi-Variant Surveillance

Early detection of an emerging VOC (Variant-Of-Concern) is essential for effective preparedness for a disease like COVID-19. The spreading of an emerging VOC not only depends on the disease dynamics of itself but also depends on the state of the circulating variants and the susceptibility of the population. Resources for testing are typically quite limited, and a number of strategies have been considered for deploying them. However, it has been difficult to evaluate the performance of such strategies, especially higher order effects, and inequities, while incorporating constraints on these resources. Here, we develop an agent-based surveillance framework, Networkdetect, to understand the early warning system of an emerging VOC. Our framework allows us to incorporate various population heterogeneities and resource constraints.

Moon, Sifat [ORNL] (ORCID:0000000344968809)↗

Bayesian mixture model approach to quantifying the empirical nuclear saturation point

The equation of state (EOS) in the limit of infinite symmetric nuclear matter exhibits an equilibrium density, $n_0 \approx 0.16 \, \mathrm{fm}^{-3}$, at which the pressure vanishes and the energy per particle attains its minimum, $E_0 \approx -16 \, \mathrm{MeV}$. Although not directly measurable, the nuclear saturation point $(n_0,E_0)$ can be extrapolated by density functional theory (DFT), providing tight constraints for microscopic interactions derived from chiral effective field theory (EFT). However, when considering several DFT predictions for $(n_0,E_0)$ from Skyrme and Relativistic Mean Field (RMF) models together, a discrepancy between these model classes emerges at high confidence levels that each model prediction's uncertainty cannot explain. How can we leverage these DFT constraints to rigorously benchmark nuclear saturation properties of chiral interactions? To address this question, we present a Bayesian mixture model that combines multiple DFT predictions for $(n_0,E_0)$ using an efficient conjugate prior approach. The inferred posterior distribution for the saturation point's mean and covariance matrix follows a Normal-inverse-Wishart class, resulting in posterior predictives in the form of correlated, bivariate $t$-distributions. The DFT uncertainty reports are then used to mix these posteriors using an ordinary Monte Carlo approach. At the 95\% credibility level, we estimate $n_0 \approx 0.157 \pm 0.010 \, \mathrm{fm}^{-3}$ and $E_0 \approx -15.97 \pm 0.40 \, \mathrm{MeV}$ for the marginal (univariate) $t$-distributions. Combined with chiral EFT calculations of the pure neutron matter EOS, we obtain bivariate normal distributions for the nuclear symmetry energy and its slope parameter evaluated at $n_0$: $S_v \approx 32.0 \pm 1.1 \, \mathrm{MeV}$ and $L\approx 52.6\pm 8.1 \, \mathrm{MeV}$ (95\%), respectively. Furthermore, our Bayesian framework is publicly available, so practitioners can readily use and extend our results.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗