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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 163 records · Page 9

Modeling approaches for addressing unrelaxable bound constraints with unconstrained optimization methods

We explore novel approaches for solving nonlinear optimization problems with unrelaxable bound constraints, which must be satisfied before the objective function can be evaluated. Our method reformulates the unrelaxable bound-constrained problem as an unconstrained optimization problem that is amenable to existing unconstrained optimization methods. The reformulation relies on a domain warping to form a merit function; the choice of the warping determines the level of exactness with which the unconstrained problem can be used to find solutions to the bound-constrained problem, as well as key properties of the unconstrained formulation such as smoothness. We develop theory when the domain warping is a multioutput sigmoidal warping, and we explore the practical elements of applying unconstrained optimization methods to the formulation. Here, we develop an algorithm that exploits the structure of the sigmoidal warping to guarantee that unconstrained optimization algorithms applied to the merit function will find a stationary point to the desired tolerance.

97 MATHEMATICS AND COMPUTING↗

Fluctuating hydrodynamics of reactive liquid mixtures

Fluctuating hydrodynamics (FHD) provides a framework for modeling microscopic fluctuations in a manner consistent with statistical mechanics and nonequilibrium thermodynamics. This paper presents an FHD formulation for isothermal reactive incompressible liquid mixtures with stochastic chemistry. Fluctuating multispecies mass diffusion is formulated using a Maxwell-Stefan description without assuming a dilute solution, and momentum dynamics is described by a stochastic Navier-Stokes equation for the fluid velocity. We consider a thermodynamically consistent generalization for the law of mass action for non-dilute mixtures and use it in the chemical master equation (CME) to model reactions as a Poisson process. The FHD approach provides remarkable computational efficiency over traditional reaction-diffusion master equation methods when the number of reactive molecules is large, while also retaining accuracy even when there are as few as ten reactive molecules per hydrodynamic cell. We present a numerical algorithm to solve the coupled FHD and CME equations and validate it on both equilibrium and nonequilibrium problems. We simulate a diffusively driven gravitational instability in the presence of an acid-base neutralization reaction, starting from a perfectly flat interface. We demonstrate that the coupling between velocity and concentration fluctuations dominates the initial growth of the instability.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Study of neutron beta decay with the Nab experiment

The current three sigma tension in the unitarity test of the Cabbibo-Kobayashi-Maskawa (CKM) matrix is a notable problem with the Standard Model of elementary particle physics. A long-standing goal of the study of free neutron beta decay is to better determine the CKM element Vud through measurements of the neutron lifetime and a decay correlation parameter. The Nab collaboration intends to measure a, the neutrino-electron correlation, with accuracy sufficient for a competitive evaluation of Vud based on neutron decay data alone. This paper gives a status report and an outlook.

Baessler, Stefan↗

ORNL Neutron Cross Section Measurements of 90 Zr

Nuclear criticality modeling and simulations rely on the quality of the existing evaluated nuclear data libraries such as Evaluated Nuclear Data File (ENDF)/B, the Joint Evaluated Fission and Fusion (JEFF) nuclear data library, or the Japanese Evaluated Nuclear Data Library (JENDL). In some cases, the cross-section evaluations of those libraries were found to be deficient in describing criticality benchmarks accurately. More than two decades ago, the US Nuclear Criticality Safety Program (NCSP) established a Nuclear Data (ND) task which encompassed experiments and evaluations. In response to this, the Oak Ridge National Laboratory (ORNL) formed a Nuclear Criticality and Data group which performed ND experiments, data analysis, and evaluations to produce ENDF files for the ND libraries as identified in the NCSP Five-Year Plan. Before being submitted to the ENDF library, files were processed and tested for performance by running benchmark calculations. This procedure was centralized in the ORNL group and is now often referred to as the ND pipeline. NCSP collaborates with the Joint Research Center (JRC) of the European Commission in Geel, Belgium, to perform high-resolution neutron-induced cross section measurements at the Geel Linear Accelerator (GELINA). The objective is to address emerging ND problems in criticality calculations. Difficulties with ND include insufficient neutron energy range, missing covariances, and previously unrecognized inaccuracies with experiments. New neutron total and capture cross sections of 90 Zr in the neutron energy range from 100 eV to several hundred keV were recently performed. These measured data will be used, together with existing high-resolution transmission data from a metallic 90 Zr sample, to improve representation of the cross sections.

97 MATHEMATICS AND COMPUTING↗

A Comparative Study of Probability Collectives Based Multi-agent Systems and Genetic Algorithms

We compare Genetic Algorithms (GA's) with Probability Collectives (PC), a new framework for distributed optimization and control. In contrast to GA's, PC-based methods do not update populations of solutions. Instead they update an explicitly parameterized probability distribution p over the space of solutions. That updating of p arises as the optimization of a functional of p. The functional is chosen so that any p that optimizes it should be p peaked about good solutions. The PC approach works in both continuous and discrete problems. It does not suffer from the resolution limitation of the finite bit length encoding of parameters into GA alleles. It also has deep connections with both game theory and statistical physics. We review the PC approach using its motivation as the information theoretic formulation of bounded rationality for multi-agent systems. It is then compared with GA's on a diverse set of problems. To handle high dimensional surfaces, in the PC method investigated here p is restricted to a product distribution. Each distribution in that product is controlled by a separate agent. The test functions were selected for their difficulty using either traditional gradient descent or genetic algorithms. On those functions the PC-based approach significantly outperforms traditional GA's in both rate of descent, trapping in false minima, and long term optimization.

Huang, Chien-Feng↗

ACCEPT: Introduction of the Adverse Condition and Critical Event Prediction Toolbox

The prediction of anomalies or adverse events is a challenging task, and there are a variety of methods which can be used to address the problem. In this paper, we introduce a generic framework developed in MATLAB (sup registered mark) called ACCEPT (Adverse Condition and Critical Event Prediction Toolbox). ACCEPT is an architectural framework designed to compare and contrast the performance of a variety of machine learning and early warning algorithms, and tests the capability of these algorithms to robustly predict the onset of adverse events in any time-series data generating systems or processes.

machine learning↗

Stabilized quasi-Newton optimization of noisy potential energy surfaces

Optimizations of atomic positions belong to the most commonly performed tasks in electronic structure calculations. Many simulations like global minimum searches or characterizations of chemical reactions require performing hundreds or thousands of minimizations or saddle computations. To automatize these tasks, optimization algorithms must not only be efficient but also very reliable. Unfortunately, computational noise in forces and energies is inherent to electronic structure codes. This computational noise poses a severe problem to the stability of efficient optimization methods like the limited-memory Broyden–Fletcher–Goldfarb–Shanno algorithm. We here present a technique that allows obtaining significant curvature information of noisy potential energy surfaces. We use this technique to construct both, a stabilized quasi-Newton minimization method and a stabilized quasi-Newton saddle finding approach. We demonstrate with the help of benchmarks that both the minimizer and the saddle finding approach are superior to comparable existing methods.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Task mapping for non-contiguous allocations.

This paper examines task mapping algorithms for non-contiguously allocated parallel jobs. Several studies have shown that task placement affects job running time for both contiguously and non-contiguously allocated jobs. Traditionally, work on task mapping either uses a very general model where the job has an arbitrary communication pattern or assumes that jobs are allocated contiguously, making them completely isolated from each other. A middle ground between these two cases is the mapping problem for non-contiguous jobs having a specific communication pattern. We propose several task mapping algorithms for jobs with a stencil communication pattern and evaluate them using experiments and simulations. Our strategies improve the running time of a MiniApp by as much as 30% over a baseline strategy. Furthermore, this improvement increases markedly with the job size, demonstrating the importance of task mapping as systems grow toward exascale.

Leung, Vitus Joseph↗

Integral Solution of Two-Region Solid–Liquid Phase Change in Annular Geometries and Application to Phase Change Materials–Air Heat Exchangers

A mathematical model based on the integral method is developed to solve the problem of conduction-controlled solid–liquid phase change in annular geometries with temperature gradients in both phases. The inner and outer boundaries of the annulus were subject to convective, constant temperature or adiabatic boundary conditions. The developed model was validated by comparison with control volume-based computational results using the temperature-transforming phase change model, and an excellent agreement was achieved. The model was used to conduct parametric studies on the effect of annuli geometry, thermophysical properties of the phase change materials (PCM), and thermal boundary conditions on the dynamics of phase change. For an initially liquid PCM, it was found that increasing the radii ratio increased the total solidification time. Also, increasing the Biot number at the cooled (heated) boundary and Stefan number of the solid (liquid) PCM, decreased (increased) the solidification time and resulted in a greater (smaller) solid volume fraction at steady state. The application of the developed method was demonstrated by design and analysis of a PCM–air heat exchanger for HVAC systems. The model can also be easily employed for design and optimization of annular PCM systems for all associated applications in a fraction of time needed for computational simulations.

Shabgard, Hamidreza↗

Implementing embedded artificial intelligence rules within algorithmic programming languages

Most integrations of artificial intelligence (AI) capabilities with non-AI (usually FORTRAN-based) application programs require the latter to execute separately to run as a subprogram or, at best, as a coroutine, of the AI system. In many cases, this organization is unacceptable; instead, the requirement is for an AI facility that runs in embedded mode; i.e., is called as subprogram by the application program. The design and implementation of a Prolog-based AI capability that can be invoked in embedded mode are described. The significance of this system is twofold: Provision of Prolog-based symbol-manipulation and deduction facilities makes a powerful symbolic reasoning mechanism available to applications programs written in non-AI languages. The power of the deductive and non-procedural descriptive capabilities of Prolog, which allow the user to describe the problem to be solved, rather than the solution, is to a large extent vitiated by the absence of the standard control structures provided by other languages. Embedding invocations of Prolog rule bases in programs written in non-AI languages makes it possible to put Prolog calls inside DO loops and similar control constructs. The resulting merger of non-AI and AI languages thus results in a symbiotic system in which the advantages of both programming systems are retained, and their deficiencies largely remedied.

Feyock, Stefan↗

Pufferscale: Rescaling HPC Data Services for High Energy Physics Applications

User-space HPC data services are emerging as an appealing alternative to traditional parallel file systems, because of their ability to be tailored to application needs while eliminating unnecessary overheads incurred by POSIX compliance. The High Energy Physics (HEP) community is progressively turning towards such services to enable high-throughput accesses under heavy concurrency to billions of event data produced by instruments and consumed by subsequent analysis workflows. Such services would benefit from the possibility to be rescaled up and down to adapt to changing workloads, as experimental campaigns progress, in order to optimize resource usage. This paper formalizes rescaling a distributed storage system as a multi objective optimization problem considering three criteria: load balance, data balance, and duration of the rescaling operation. We propose a heuristic for rapidly finding a good approximate solution, while allowing users to weight the criteria as needed. The heuristic is evaluated with Pufferscale, a new rescaling manager for microservice-based distributed storage systems. To validate our approach in a real-world ecosystem, we showcase the use of Pufferscale as a means to enable storage malleability in the HEPnOS storage system for HEP applications.

Distributed Storage System↗

Dynamics and resilience of the unconventional charge density wave in ScV 6 Sn 6 bilayer kagome metal

Long-range electronic ordering descending from a metallic parent state constitutes a rich playground to study the interplay of structural and electronic degrees of freedom. In this framework, kagome metals are in the most interesting regime where both phonon and electronically mediated couplings are significant. Several of these systems undergo a charge density wave transition. However, to date, the origin and the main driving force behind this charge order is elusive. Here, we use the kagome metal ScV 6 Sn 6 as a platform to investigate this problem, since it features both a kagome-derived nested Fermi surface and van-Hove singularities near the Fermi level, and a charge-ordered phase that strongly affects its physical properties. By combining time-resolved reflectivity, first principles calculations and photo-emission experiments, we identify the structural degrees of freedom to play a fundamental role in the stabilization of charge order, indicating that ScV 6 Sn 6 features an instance of charge order predominantly originating from phonons.

36 MATERIALS SCIENCE↗

Case-based approach to handling aircraft malfunctions

Reasoning about physical systems in operation is a difficult task, and any attempt to automate the process must overcome the problems of modeling normal behavior, diagnosing faults, and predicting future behavior. This paper describes a prototypical case-based reasoner (CBR) that operates in the domain of in-flight fault diagnosis and prognosis of aviation subsystems, particularly jet engines. The reasoner operates on the observation that the ability of a CBR program to reason about physical systems can be significantly enhanced by the addition to the CBR program of a model of the physical system to describe the system's structural, functional, and causal behavior.

Karamouzis, Stamos T.↗

Combustion of Interacting Droplet Arrays in a Microgravity Environment

This research program involves the study of single droplets and linear arrays of droplets in weakly-buoyant and non-bouyant environments. The primary purpose of the single droplet work was to (1) provide a data base from which to compare droplet array results and (2) to correlate the effects of buoyancy on flame shape. Traditionally convective effects in droplet combustion are represented in terms of the Reynolds number, Re, for forced convection and the Grashof number, Gr, for natural convection. Typically, corrections to the burning rate constant for convective effects are written in terms of Re or Gr(exp 1). The Stefan velocity is not included in these correlations, even though from purely physical reasons, one would expect it to be important, especially at higher burning rates. The flame distortion due to convective effects is less documented quantitatively. Kumagai and Isoda do predict flame shape in natural and forced convective flow fields. Their focus, however, was to predict the actual flame dimensions. Law and co-workers used reduced pressure, high oxidizer ambients to obtain spherical flames. This implies that buoyant flows were reduced at the low pressures, as indicated by a very small Grashof number. Ross et al, however, using scaling arguments showed that reducing the pressure does not have a large effect on the magnitude of the buoyant velocity. Struk et al showed elongated flame shapes during simulated (porous sphere) droplet combustion. The elongation of the flames was due to residual gravity levels aboard the reduced gravity aircraft on which the experiments were conducted. These flame shapes, as well as some data from the literature were interpreted based on a dimensionless grouping called the sphericity parameter, Sp. Sp is the ratio of a characteristic computed buoyant velocity to the Stefan velocity at the flame front. One purpose of the droplet arrays work is to extend the database and theories that exist for single droplets into the regime where droplet interactions are important. The eventual goal being to use the results of this work as inputs to models on spray combustion where droplets seldom burn individually; instead the combustion history of a droplet is strongly influenced by the presence of the neighboring droplets. Recently, Annamali and Ryan have summarized he current status of droplet array, cloud and spray combustion. A number of simplified theories led numerical studies of droplet vaporization/combustion where multiple droplet effects are present are now available. These theories all neglect the effect of buoyancy. Experimentally, most studies to date suffer the effects of buoyancy. It is the dominant transport mechanism in the problem. Only the works of Law and co-worker and more recently by Mikami et al were performed in an environment where buoyancy effects were small. Law and co-workers were limited to high oxygen index, low pressure ambient environments since there studies were conducted in normal gravity.

Dietrich, Daniel L.↗

Axion Dark Matter EXperiment 2A Cavity Characterization

The axion is a highly motivated dark matter candidate for its capacity to solve the strong CP problem in quantum chromodynamics. To detect the axion, the 2A phase of the Axion Dark Matter EXperiment (ADMX) utilizes four identical cylindrical resonant cavities that can detect the photons converted from axions in a strong magnetic field. We found the quality factors for various tunings in cavity D, and we also learned that the piezo motors are not currently equipped to handle cryogenic temperatures. However, the measured quality factors are much more promising than those shown in the last 2A cooldown, improving by about a factor of five.

Maglione, Diego↗

Combustion Of Moving Droplets And Of Droplets Suspended Within A Convective Environment: Transient Numerical Results

The problem considered is that of a single-component liquid fuel (n-heptane) droplet undergoing evaporation and combustion in a hot, convective, low pressure, zero-gravity environment of infinite expanse. For a moving droplet, the relative velocity (U(sub infinity)) between the droplet and freestream is subject to change due to the influence of the drag force on the droplet. For a suspended droplet, the relative velocity is kept constant. The governing equations for the gas-phase and the liquid-phase consist of the unsteady, axisymmetric equations of mass, momentum, species (gas-phase only) and energy conservation. Interfacial conservation equations are employed to couple the two phases. Variable properties are used in the gas- and liquid-phase. Multicomponent diffusion in the gas-phase is accounted for by solving the Stefan-Maxwell equations for the species diffusion velocities. A one-step overall reaction is used to model the combustion. The governing equations are discretized using the finite volume and SIMPLEC methods. A colocated grid is adopted. Hyperbolic tangent stretching functions are used to concentrate grid points near the fore and aft lines of symmetry and at the droplet surface in both the gas- and liquid-phase. The discretization equations are solved using the ADI method with the TDMA used on each line of the two alternating directions. Iterations are performed within each time-step until convergence is achieved. The grid spacing, size of the computational domain and time-step were tested to ensure that all solutions are independent of these parameters. A detailed discussion of the numerical model is given.

Gogos, George↗

iTOUGH2 v7.1

iTOUGH2 (inverse TOUGH2) provides inverse modeling capabilities for TOUGH2, a simulator for multi-dimensional, multi-phase, multi-component, non-isothermal flow and transport in fractured porous media. iTOUGH2 performs sensitivity analyses, data-worth analyses, parameter estimation, and uncertainty propagation analyses in geosciences and reservoir engineering and other application areas. iTOUGH2 supports a number of different combinations of fluids and components (equation-of-state (EOS) modules). In addition, the optimization routines implemented in iTOUGH2 can also be used for sensitivity analysis, automatic model calibration, and uncertainty quantification of any external code that uses text-based input and output files using the PEST protocol. iTOUGH2 solves the inverse problem by minimizing a non-linear objective function of the weighted differences between model output and the corresponding observations. Multiple minimization algorithms (derivative-free, gradient-based, and second-order; local and global) are available. iTOUGH2 also performs Latin Hypercube Monte Carlo simulations for uncertainty propagation analyses. A detailed residual and error analysis is provided. This upgrade includes (a) global sensitivity analysis methods, (b) dynamic memory allocation (c) additional input features and output analyses, (d) increased forward simulation capabilities, (e) parallel execution on multicore PCs and Linux clusters, and (f) bug fixes.

Finsterle, Stefan↗

Sensitivity of Optimal Midcourse Correction Scheduling for Robust Cislunar Trajectory Design

A new approach to optimal trajectory design is the determination of optimal trajectories that are robust to initial trajectory dispersions, navigation errors, maneuver execution errors, and environment modeling errors. This paper investigates the sensitivity of cislunar robust optimal trajectory design to launch date, duration of navigation measurement passes, and navigation measurement frequency. For a given cislunar trajectory from translunar injection (TLI) to lunar orbit insertion (LOI), the optimal locations of midcourse corrections, also known as trajectory correction maneuvers (TCM) are determined by minimizing the final 3-σ ∆v subject to a final 3-σ position dispersion constraint for a given launch date, specified measurement pass duration prior to each maneuver, and measurement frequency. Optical navigation (OpNav) is assumed, and OpNav field-of-view (FOV) and lighting constraints are employed. These constraints turn out to be important elements of the problem. The sensitivity of the optimal TCM locations are then investigated by varying the launch date, duration of OpNav measurement passes, and the OpNav measurement frequency, and then re-optimizing the locations of the TCMs. Given the problem parameters provided herein, results show that while the optimal TCM locations with respect to TLI vary greatly from one launch date to another, their locations with respect to LOI are nearly invariant over a 2-month launch window. Results also show that in all cases the optimal location of the last TCM is found to be at the point where the OpNav lunar FOV constraint is first violated. For all other TCMs, OpNav measurement pass duration and measurement frequency can have a moderate to large affect on the optimal TCM locations.

Linear Covariance Analysis↗