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At least 1,423 records · Page 79

An implicit, transonic, full-potential code for cascade flow on H-grid topology

A transonic, full-potential code is developed for computing the flow through two-dimensional cascades using an H-type grid topology that employs an implicit approximate-factorization scheme. The body-conforming H-grid is generated numerically by solving Poisson's equation. The flow-solution algorithm at the coordinate mapping singularity associated with this grid is investigated using two different types of finite-difference schemes. The grid-geometry effect on these schemes is also studied by noting free-stream capturing properties. It is found that by implementing a consistent spatial differencing scheme, the mapping singularities can be resolved numerically, and the grid-geometry-induced error minimized. The code is verified by computing model cascade flow problems.

Kwak, D.↗

Modulating Electrostatic Interactions in Ion Pair Intermediates To Alter Site Selectivity in the C−O Deoxygenation of Sugars

Abstract Controlling which products one can access from the predefined biomass‐derived sugars is challenging. Changing from CH 2 Cl 2 to the greener alternative toluene alters which C−O bonds in a sugar are cleaved by the tris(pentafluorophenyl)borane/HSiR 3 catalyst system. This increases the diversity of high‐value products that can be obtained through one‐step, high‐yielding, catalytic transformations of the mono‐, di‐, and oligosaccharides. Computational methods helped identify this non‐intuitive outcome in low dielectric solvents to non‐isotropic electrostatic enhancements in the key ion pair intermediates, which influence the reaction coordinate in the reactivity‐/selectivity‐determining step. Molecular‐level models for these effects have far‐reaching consequences in stereoselective ion pair catalysis.

Lowe, Jared M.↗

Computing the shape gradient of stellarator coil complexity with respect to the plasma boundary

Coil complexity is a critical consideration in stellarator design. The traditional two-step optimization approach, in which the plasma boundary is optimized for physics properties and the coils are subsequently optimized to be consistent with this boundary, can result in plasma shapes which cannot be produced with sufficiently simple coils. To address this challenge, we propose a method to incorporate considerations of coil complexity in the optimization of the plasma boundary. Coil complexity metrics are computed from the current potential solution obtained with the REGCOIL code (Landreman, Nucl. Fusion , vol. 57, 2017, 046003). While such metrics have previously been included in derivative-free fixed-boundary optimization (Drevlak et al. , Nucl. Fusion , vol. 59, 2018, 016010), we compute the local sensitivity of these metrics with respect to perturbations of the plasma boundary using the shape gradient (Landreman & Paul, Nucl. Fusion , vol. 58, 2018, 076023). We extend REGCOIL to compute derivatives of these metrics with respect to parameters describing the plasma boundary. In keeping with previous research on winding surface optimization (Paul et al. , Nucl. Fusion , vol. 58, 2018, 076015), the shape derivatives are computed with a discrete adjoint method. In contrast with the previous work, derivatives are computed with respect to the plasma surface parameters rather than the winding surface parameters. To further reduce the resolution required to compute the shape gradient, we present a more efficient representation of the plasma surface which uses a single Fourier series to describe the radial distance from a coordinate axis and a spectrally condensed poloidal angle. This representation is advantageous over the standard cylindrical representation used in the VMEC code (Hirshman & Whitson, Phys. Fluids , vol. 26, 1983, pp. 3553–3568), as it provides a uniquely defined poloidal angle, eliminating a null space in the optimization of the plasma surface. In comparison with previous spectral condensation methods (Hirshman & Breslau, Phys. Plasmas , vol. 5, 1998, p. 2664), the modified poloidal angle is obtained algebraically rather than through the solution of a nonlinear optimization problem. The resulting shape gradient highlights features of the plasma boundary that are consistent with simple coils and can be used to couple coil and fixed-boundary optimization.

Physics↗

Structure and Reactivity of a High-Spin, Nonheme Iron(III)- Superoxo Complex Supported by Phosphinimide Ligands

Nonheme iron oxygenases utilize dioxygen to accomplish challenging chemical oxidations. Additionally, a further understanding of the Fe-O 2 intermediates implicated in these processes is challenged by their highly transient nature. To that end, we have developed a ligand platform featuring phosphinimide donors intended to stabilize oxidized, high-spin iron complexes. O 2 exposure of single crystals of a three-coordinate Fe(II) complex of this framework allowed for in crystallo trapping of a terminally bound Fe-O 2 complex suitable for XRD characterization. Spectroscopic and computational studies of this species support a high-spin Fe(III) center antiferromagnetically coupled to a superoxide ligand, similar to that proposed for numerous nonheme iron oxygenases. In addition to the apparent stability of this synthetic Fe-O 2 complex, its ability to engage in a range of stoichiometric and catalytic oxidation processes demonstrates that this iron-phosphinimide system is primed for development in modeling oxidizing bioinorganic intermediates and green oxidation chemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Transition Metals Separation with Commercial Neutral Extractants – A Review

The increasing use of extraction chromatography resins across fields such as hydrometallurgy, nuclear medicine, and environmental analysis has created a need for a deeper understanding of their interactions with transition metals. Despite extensive research on f-element separations, the behavior of transition metals in these systems remains relatively understudied. This review provides a comprehensive overview of the current state of knowledge on the extraction behavior of transition metals with neutral extractants, including TODGA, TEHDGA, TBP, and CMPO, and their corresponding resins, such as DGA, BDGA, UTEVA, TBP, and TRU. The review summarizes extraction data, extracted complex coordination environments, separation reaction stoichiometries, and associated thermodynamics, highlighting inconsistencies and knowledge gaps in the literature. The study emphasizes the need for further research using spectroscopy and computational methods to elucidate extraction mechanisms and to improve the efficiency and selectivity of transition metal separations. By identifying areas for future research and development, this review aims to stimulate advancements in the field and promote the development of innovative separation technologies. The implications of this research are far-reaching, with potential applications in nuclear waste management, nuclear forensics, metal recovery, and environmental remediation. Overall, this review provides a foundation for future studies on the extraction of transition metals using neutral extractants and resins.

Wall, Nathalie A.↗

Hyperbolic string tadpole

Hyperbolic geometry on the one-bordered torus is numerically uniformized using Liouville theory. This geometry is relevant for the hyperbolic string tadpole vertex describing the one-loop quantum corrections of closed string field theory. We argue that the Lamé equation, upon fixing its accessory parameter via Polyakov conjecture, provides the input for the characterization. The explicit expressions for the Weil-Petersson metric as well as the local coordinates and the associated vertex region for the tadpole vertex are given in terms of classical torus conformal blocks. The relevance of this vertex for vacuum shift computations in string theory is highlighted.

Firat, Atakan Hilmi↗

Gap Analysis of Supply Chain Cybersecurity for Distributed Energy Resources

A supply chain is the combination of the ecosystem of resources needed to design, manufacture, and distribute a product. In the context of supply chain cybersecurity, the resources that directly influence this ecosystem include software, data, and/or other digital components. Compromised equipment or software in the supply chain may lead to attacks such as financial loss; denial of service; a breach of confidential or proprietary information from a company, its customers, or its suppliers; ransomware that denies operation of automated equipment for payment; and malicious control actions that could damage equipment and endanger personnel. Currently 60.8% of US energy comes from fossil fuels, 18.9% comes from nuclear energy, and the last 20.1% comes from renewable sources. Federal Energy Regulatory Commission order FERC 2222 and Executive Order 14017 on America's Supply Chains are important milestones for safely expanding generation from renewable energy and achieving the goal of a decarbonized U.S. energy sector by 2035. This report analyzes gaps and opportunities in the supply chain currently available to the renewable energy sector, to help stakeholders formulate a coordinated response.

24 POWER TRANSMISSION AND DISTRIBUTION↗

NEAMS Reactor Physics Project Management and Coordination Activities

The following report summarizes the coordination activities and collaboration efforts by research staff at Oak Ridge National Laboratory, Idaho National Laboratory, and Argonne National Laboratory for the development of Shift and Griffin computer codes under the US Department of Energy’s Nuclear Energy Advanced Modeling and Simulation program.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Entity—Hardware-agnostic Particle-in-cell Code for Plasma Astrophysics. II. General Relativistic Module

Black hole (BH) environments often host plasmas that are fully collisionless or contain intrinsically collisionless regions, including relativistic jets and coronae, where particle energization is ubiquitous. Capturing the physics of these systems requires numerical methods capable of modeling relativistic, magnetized, collisionless plasmas in strong gravitational fields. In this work, we introduce the general relativistic module for Entity—the first open-source, coordinate-agnostic, performance-portable, particle-in-cell code. The code enables fast axisymmetric simulations of collisionless plasmas around BHs on any modern high-performance computing architecture (both GPUs and CPUs).

Galishnikova, Alisa [Flatiron Institute, New York,↗

4-D guidance system design with application to STOL air traffic control.

A new guidance technique, referred to as 4-D guidance, is being developed to improve the operation of future STOL aircraft transportation systems. 4-D guidance refers to a technique of synthesizing a complex three-dimensional flight path from simple pilot inputs and flying the aircraft along the path according to an ATC specified time schedule. The two major elements of a 4-D guidance system are the trajectory synthesizer and the control law for flying the aircraft along the synthesized trajectory using the aircraft's autopilot and autothrottle. Inputs to the trajectory synthesizer are the three-dimensional coordinates of waypoints, the turning radius, the speed range, the acceleration limits and the arrival time at time control waypoints. First the three-dimensional trajectory is computed using circular arcs and straight lines. Then the airspeed profile, compensated for wind, is calculated to achieve the desired arrival times. The pilot is informed if the arrival times cannot be achieved. The synthesized trajectory is stored as a time sequence of reference states and controls which the aircraft is forced to track using a linear feedback law.

Erzberger, H.↗

A comparison of two types of structural optimization procedures for satisfying flutter requirements

A comparison is made of results obtained from mathematical programming and optimality criteria procedures for the minimum-mass design of typical aircraft wing structures to satisfy prescribed flutter requirements. The mathematical programming method is based on an interior penalty function approach. A rigorous optimality criterion and an intuitive optimality criterion based on uniform strain energy density are considered. An intuitive resizing procedure is used for both optimality criterion solutions. All results are calculated using the same computer program, changing only the optimization procedure. Both high- and low-aspect-ratio wings are examined. Finite elements are used for structural modeling, and the generalized coordinates for the flutter solution are based on the natural vibration modes of the structure.

Haftka, R. T.↗

Streamwise computation of three-dimensional parabolic flows

A new approach to calculate three-dimensional parabolic flows is presented. The flow field is computed by calculating velocity along a set of streamlines. The dependent variables commonly used in the computation of three-dimensional flows are the three velocity components. In contrast, the dependent variables in the present approach are the streamwise velocity and the two coordinates, in the cross-stream plane, of the chosen streamlines. The streamwise velocity is calculated from the finite difference equations obtained by applying Euler's momentum theorem to streamtubes constructed around the chosen streamlines; the streamline coordinates are calculated from the conservation of mass. Results of the calculations, based on the present approach, are compared with the experimental data for flow through rectangular ducts; the agreement is satisfactory.

Greywall, M. S.↗

Implicit multigrid algorithms for the three-dimensional flux split Euler equations

The full approximation scheme multigrid method is applied to several implicit flux-split algorithms for solving the three-dimensional Euler equations in a body fitted coordinate system. Each uses a variation of approximate factorization and is implemented in a finite volume formulation. The algorithms are all vectorizable with little or no scalar computations required. The flux vectors are split into upwind components using both the splittings of Steger-Warming and Van Leer. Results comparing pressure distributions with experimental data using both splitting types are shown. The stability and smoothing rate of each of the schemes are examined using a Fourier analysis of the complete system of equations. Results are presented for three-dimensional subsonic, transonic, and supersonic flows which demonstrate substantially improved convergence rates with the multigrid algorithm. The influence of using both a V-cycle and a W-cycle on the convergence is examined. Using the multigrid method on both subsonic and transonic wing calculations, the final lift coefficient is obtained to within 0.1 percent of its final value in a few as 15 cycles for a mesh with over 210,000 points. A spectral radius of 0.89 is achieved for both subsonic and transonic flow over the ONERA M6 wing while a spectral radius of 0.83 is obtained for supersonic flow over an analytically defined forebody. Results compared with experiment for all cases show good agreement.

Anderson, W. K.↗

Multidisciplinary Expert-aided Analysis and Design (MEAD)

The MEAD Computer Program (MCP) is being developed under the Multidisciplinary Expert-Aided Analysis and Design (MEAD) Project as a CAD environment in which integrated flight, propulsion, and structural control systems can be designed and analyzed. The MCP has several embedded computer-aided control engineering (CACE) packages, a user interface (UI), a supervisor, a data-base manager (DBM), and an expert system (ES). The supervisor monitors and coordinates the operation of the CACE packages, the DBM; the ES, and the UI. The DBM tracks the control design process. Models created or installed by the MCP are tracked by date and version, and results are associated with the specific model version with which they were generated. The ES is used to relieve the control engineer from tedious and cumbersome tasks in the iterative design process. The UI provides the capability for a novice as well as an expert to utilize the MCP easily and effectively. The MCP version 2(MCP-2.0) is fully developed for flight control system design and analysis. Propulsion system modeling, analysis, and simulation is also supported; the same is true for structural models represented in state-space form. The ultimate goal is to cover the integration of flight, propulsion, and structural control engineering, including all discipline-specific functionality and interfaces. The current MCP-2.0 components and functionality are discussed.

Hummel, Thomas C.↗

About time

Time has historically been a measure of progress of recurrent physical processes. Coordination of future actions, prediction of future events, and assigning order to events are three practical reasons for implementing clocks and signalling mechanisms. In large networks of computers, these needs lead to the problem of synchronizing the clocks throughout the network. Recent methods allow this to be done in large networks with precision around 1 millisecond despite mean message exchange times near 5 milliseconds. These methods are discussed.

Denning, Peter J.↗

MAPPER: A personal computer map projection tool

MAPPER is a set of software tools designed to let users create and manipulate map projections on a personal computer (PC). The capability exists to generate five popular map projections. These include azimuthal, cylindrical, mercator, lambert, and sinusoidal projections. Data for projections are contained in five coordinate databases at various resolutions. MAPPER is managed by a system of pull-down windows. This interface allows the user to intuitively create, view and export maps to other platforms.

Bailey, Steven A.↗

Laser Doppler velocimeter measurements and laser sheet imaging in an annular combustor model

An experimental study was conducted in annular combustor model to provide a better understanding of the flowfield. Combustor model configurations consisting of primary jets only, annular jets only, and a combination of annular and primary jets were investigated. The purpose of this research was to provide a better understanding of combustor flows and to provide a data base for comparison with computational models. The first part of this research used a laser Doppler velocimeter to measure mean velocity and statistically calculate root-mean-square velocity in two coordinate directions. From this data, one Reynolds shear stress component and a two-dimensional turbulent kinetic energy term was determined. Major features of the flowfield included recirculating flow, primary and annular jet interaction, and high turbulence. The most pronounced result from this data was the effect the primary jets had on the flowfield. The primary jets were seen to reduce flow asymmetries, create larger recirculation zones, and higher turbulence levels. The second part of this research used a technique called marker nephelometry to provide mean concentration values in the combustor. Results showed the flow to be very turbulent and unsteady. All configurations investigated were highly sensitive to alignment of the primary and annular jets in the model and inlet conditions. Any imbalance between primary jets or misalignment of the annular jets caused severe flow asymmetries.

Dwenger, Richard Dale↗