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Unstructured grid methods for compressible flows

The implementation of the finite element method on unstructured triangular grids is described and the development of centered finite element schemes for the solution of the compressible Euler equation on general triangular and tetrahedral grids is discussed. Explicit and implicit Lax-Wendroff type methods and a method based upon the use of explicit multistep timestepping are considered. In the latter case, the convergence behavior of the method is accelerated by the incorporation of a fully unstructured multigrid procedure. The advancing front method for generating unstructured grids of triangles and tetrahedra is described and the application of adaptive mesh techniques to both steady and transient flow analysis is illustrated.

Morgan, K.↗

Approximation methods for stochastic petri nets

Stochastic Marked Graphs are a concurrent decision free formalism provided with a powerful synchronization mechanism generalizing conventional Fork Join Queueing Networks. In some particular cases the analysis of the throughput can be done analytically. Otherwise the analysis suffers from the classical state explosion problem. Embedded in the divide and conquer paradigm, approximation techniques are introduced for the analysis of stochastic marked graphs and Macroplace/Macrotransition-nets (MPMT-nets), a new subclass introduced herein. MPMT-nets are a subclass of Petri nets that allow limited choice, concurrency and sharing of resources. The modeling power of MPMT is much larger than that of marked graphs, e.g., MPMT-nets can model manufacturing flow lines with unreliable machines and dataflow graphs where choice and synchronization occur. The basic idea leads to the notion of a cut to split the original net system into two subnets. The cuts lead to two aggregated net systems where one of the subnets is reduced to a single transition. A further reduction leads to a basic skeleton. The generalization of the idea leads to multiple cuts, where single cuts can be applied recursively leading to a hierarchical decomposition. Based on the decomposition, a response time approximation technique for the performance analysis is introduced. Also, delay equivalence, which has previously been introduced in the context of marked graphs by Woodside et al., Marie's method and flow equivalent aggregation are applied to the aggregated net systems. The experimental results show that response time approximation converges quickly and shows reasonable accuracy in most cases. The convergence of Marie's method and flow equivalent aggregation are applied to the aggregated net systems. The experimental results show that response time approximation converges quickly and shows reasonable accuracy in most cases. The convergence of Marie's is slower, but the accuracy is generally better. Delay equivalence often fails to converge, while flow equivalent aggregation can lead to potentially bad results if a strong dependence of the mean completion time on the interarrival process exists.

Jungnitz, Hauke Joerg↗

Design of Robust Adaptive Unbalance Response Controllers for Rotors with Magnetic Bearings

Experimental results have recently demonstrated that an adaptive open loop control strategy can be highly effective in the suppression of unbalance induced vibration on rotors supported in active magnetic bearings. This algorithm, however, relies upon a predetermined gain matrix. Typically, this matrix is determined by an optimal control formulation resulting in the choice of the pseudo-inverse of the nominal influence coefficient matrix as the gain matrix. This solution may result in problems with stability and performance robustness since the estimated influence coefficient matrix is not equal to the actual influence coefficient matrix. Recently, analysis tools have been developed to examine the robustness of this control algorithm with respect to structured uncertainty. Herein, these tools are extended to produce a design procedure for determining the adaptive law's gain matrix. The resulting control algorithm has a guaranteed convergence rate and steady state performance in spite of the uncertainty in the rotor system. Several examples are presented which demonstrate the effectiveness of this approach and its advantages over the standard optimal control formulation.

Knospe, Carl R.↗

Evidence of an Intrinsic Intraseasonal Oscillation over Tropical South America During Austral Summer

The intraseasonal variation (ISV) in the 30-60 day band, also known as Madden-Julian oscillation (MJO), has been studied for decades. Madden and Julian showed that the oscillation originated from the western Indian Ocean, propagated eastward, got enhanced over the maritime continent and weakened after passing over the dateline. Composite studies showed evidences of a signal in upper and lower level zonal wind propagating around the globe during an oscillation. Theoretical studies pointed out that the interaction with the warm ocean surface and the coupling with the convective and radiative processes in the atmosphere could manifest the oscillation, which propagates eastward via mutual feedbacks between the wave motions and the cumulus heating. Over tropical South America, no independent 30-60 day oscillation has been reported so far, despite that Amazon is the most distinct tropical convection center over the western hemisphere and the fluxes from its surface of tropical rainforests are close to that from the warm tropical ocean. Liebmann et al. showed a distinct spectral peak of 40-50 day oscillation in outgoing longwave radiation (OLR) over tropical South America and considered that was manifested by the MJO propagation. Nogues-Paegle et al. (2000) focused on a dipole pattern of the OLR anomaly with centers of action over the South Atlantic Convergence Zone (SACZ) and the subtropical plain. They used the regional 10-90 day filtered data and demonstrated this pattern could be represented by the fifth mode of the rotated empirical orthogonal function. Its principal component was further analyzed using the singular spectrum analysis. Their result showed two oscillatory modes with periods of 36-40 days and 22-28 days, of which the former was related to the MJO influence and the latter linked to the remote forcing over southwest of Australia, which produced a wave train propagating southeastward, rounding the southern tip of South America and returning back toward the northeast. The 22-28 day mode has distinct impact on SACZ, responsible for the regional seesaw pattern of alternating dry and wet conditions. In this study we will focus on the 30-60-day spectral band and investigate whether the independent oscillation source over tropical South America is existed. First, we will show the seasonal dependence of the tropical South American ISV in Section 3. Then, the leading principal modes of 30-60 day bandpass filtered 850-hPa velocity potential (VP850) will be computed to distinguish the stationary ISV over tropical South America (SISA) from the propagating MJO in the austral summertime in Section 4. The importance of SISA in representing the regional ISV over South America will be discussed. In Section 5, we will demonstrate the mass oscillation regime of SISA, which is well separated from that of MJO by the Andes, and the convective coupling with rainfall. The dynamical response of SISA and the impact on the South American summer monsoon (SASM) will be presented. Finally, we will give the concluding remarks.

Zhou, Jiayu↗

The Hazard Components of Representative Key Risks. The Physical Climate Perspective

The framework of Representative Key Risks (RKRs) has been adopted by the Intergovernmental Panel on Climate Change Working Group II (WGII) to categorize, assess and communicate a wide range of regional and sectoral key risks from climate change. These are risks expected to become severe due to the potentially detrimental convergence of changing climate conditions with the exposure and vulnerability of human and natural systems. Other papers in this special issue treat each of eight RKRs holistically by assessing their current status and future evolution as a result of this convergence. However, in these papers, such assessment cannot always be organized according to a systematic gradation of climatic changes. Often the big-picture evolution of risk has to be extrapolated from either qualitative effects of “low”, “medium” and “high” warming, or limited/focused analysis of the consequences of particular mitigation choices (e.g., benefits of limiting warming to 1.5 or 2C), together with consideration of the socio-economic context and possible adaptation choices. In this study we offer a representation – as systematic as possible given current literature and assessments – of the future evolution of the hazard components of RKRs. We identify the relevant hazards for each RKR, based upon the WGII authors’ assessment, and we report on their current state and expected future changes in magnitude, intensity and/or frequency, linking these changes to Global Warming Levels (GWLs) to the extent possible. We draw on the assessment of changes in climatic impact-drivers relevant to RKRs described in the 6th Assessment Report by Working Group I supplemented when needed by more recent literature. For some of these quantities - like regional trends in oceanic and atmospheric temperature and precipitation, some heat and precipitation extremes, permafrost thaw and Northern Hemisphere snow cover - a strong and quantitative relationship with increasing GWLs has been identified. For others - like frequency and intensity of tropical cyclones and extra-tropical storms, and fire weather - that link can only be described qualitatively. For some processes - like the behavior of ice sheets, or changes in circulation dynamics - large uncertainties about the effects of different GWLs remain, and for a few others - like ocean pH and air pollution - the composition of the scenario of anthropogenic emissions is most relevant, rather than the warming reached. In almost all cases, however, the basic message remains that every small increment in CO2 concentration in the atmosphere and associated warming will bring changes in climate phenomena that will contribute to increasing risk of impacts on human and natural systems, in the absence of compensating changes in these systems’ exposure and vulnerability, and in the absence of effective adaptation. Our picture of the evolution of RKR-relevant climatic impact-drivers complements and enriches the treatment of RKRs in the other papers in at least two ways: by filling in their often only cursory or limited representation of the physical climate aspects driving impacts, and by providing a fuller representation of their future potential evolution, an important component – if never the only one – of the future evolution of risk severity.

Representative Key Risks↗

Comment on 'Convergence characteristics of a vortex-lattice method for nonlinear configuration aerodynamics'

It is proposed that the study of Rusak et al. (1985), which reports numerical modeling sensitivities on longitudinal force/moment properties for a vortex-lattice method incorporating free vortex filaments to represent the leading-edge vortex separation, employs a formula that is strongly affected by the particular points of analysis chosen. This results in a narrowly applicable curve fit, where numerical sensitivities of the theory are inappropriately traded off against physical effects that are not modeled in that theory. Attention is also given to questionable drag estimate computations.

Luckring, J. M.↗

INCORPORATING DYNAMIC 3D SIMULATION INTO PRA

Through continued advancement in computational resources, development that was previously done by trial and error production is now performed through computer simulation. These virtual physical representations have the potential to provide accurate and valid modeling results and are being used in many different technical fields. Risk assessment now has the opportunity to use 3D simulation to improve analysis results and insights, especially for external event analysis. By using simulations, the modeler only has to determine the likelihood of an event without having to also predict the results of that event. The 3D simulation automatically determines not only the outcome of the event, but when those failures occur. How can we effectively incorporate 3D simulation into traditional PRA? Most PRA plant modeling is made up of components with different failure modes, probabilities, and rates. Typically, these components are grouped into various systems and then are modeled together (in different combinations) as a “system” with logic structures to form fault trees. Applicable fault trees are combined through scenarios, typically represented by event tree models. Though this method gives us failure results for a given model, it has limitations when it comes to time-based dependencies or dependencies that are coupled to physical processes which may themselves be space- or time-dependent. Since, failures from a 3D simulation are naturally time related, they should be used in that manner. In our simulation approach, traditional static models are converted into an equivalent state diagram representation with start states, probabilistic driven movements between states and terminal states. As the state model is run repeatedly, it converges to the same results as the PRA model in cases where time-related factors are not important. In cases where timing considerations are important (e.g., when events are dependent upon each other), then the simulation approach will typically provide superior results and insights. We also couple the state model with the dynamic 3D simulation analysis representing events (such as flooding) to determine which (if any) components fail. Not only does the simulation take into account any failed items from the state model, but any failures caused by the simulation are incorporated back into the state model and factored into the overall results. Using this method we incorporate accurate 3D simulation results, eliminate static-based PRA issues, and have time ordered failure information.

3D Simulation↗

A Multilevel in Space and Energy Solver for 3-D Multigroup Diffusion and Coarse-Mesh Finite Difference Eigenvalue Problems

The Multilevel in Space and Energy Diffusion (MSED) method accelerates the iterative convergence of multigroup diffusion eigenvalue problems by performing work on lower-order equations with only one group and/or coarser spatial grids. It consists of two primary components: (1) a grey (one-group) diffusion eigenvalue problem that is solved via Wielandt-shifted power iteration (PI) and (2) a multigrid-in-space linear solver. In previous work, the efficiency of MSED was verified using Fourier analysis and numerical results from a one-dimensional multigroup diffusion code. Since that work, MSED has been implemented as a solver for the coarse-mesh finite difference (CMFD) system in the three-dimensional Michigan Parallel Characteristics Transport (MPACT) code. In this paper, the results from the implementation of MSED in MPACT are introduced, and the changes needed to make MSED more suitable for MPACT are described. For problems without feedback, the conclusions in this paper show that MSED can reduce the CMFD run time by an order of magnitude and the overall run time by a factor of 2 to 3 compared to the default CMFD solver in MPACT [PI with the generalized minimal residual (GMRES) method]. For problems with feedback, the convergence of the outer Picard iteration scheme is worsened by the well-converged CMFD solutions produced by the standard MSED method. To overcome this unintuitive deficiency, MSED may be run with looser convergence criteria (a modified version of the MSED method called MSED-L) to circumvent the issue until the multiphysics iteration in MPACT is improved. Results show that MSED-L can reduce the CMFD run time in MPACT by an order of magnitude, without negatively impacting the outer Picard iteration scheme.

3-D↗

Systematic Assessment of Retrieval Methods for Canopy Far-Red Solar-Induced Chlorophyll Fluorescence Using High-Frequency Automated Field Spectroscopy

Remote sensing of solar-induced chlorophyll fluorescence (SIF) offers potential to infer photosynthesis across scales and biomes. Many retrieval methods have been developed to estimate top-of-canopy SIF using ground-based spectroscopy. However, inconsistencies among methods may confound interpretation of SIF dynamics, eco-physiological/environmental drivers, and its relationship with photosynthesis. Using high temporal- and spectral resolution ground-based spectroscopy, we aimed to (1) evaluate performance of SIF retrieval methods under diverse sky conditions using continuous field measurements; (2) assess method sensitivity to fluctuating light, reflectance, and fluorescence emission spectra; and (3) inform users for optimal ground-based SIF retrieval. Analysis included field measurements from bi-hemispherical and hemispherical-conical systems and synthetic upwelling radiance constructed from measured downwelling radiance, simulated reflectance, and simulated fluorescence for benchmarking. Fraunhofer-based differential optical absorption spectroscopy (DOAS) and singular vector decomposition (SVD) retrievals exhibit convergent SIF-PAR relationships and diurnal consistency across different sky conditions, while O2A-based spectral fitting method (SFM), SVD, and modified Fraunhofer line discrimination (3FLD) exhibit divergent SIF-PAR relationships across sky conditions. We find that such behavior holds across system configurations, though hemispherical-conical systems diverge less across sky conditions. O 2 A retrieval accuracy, influenced by atmospheric distortion, improves with a narrower fitting window and when training SVD with temporally local spectra. This may impact SIF-photosynthesis relationships interpreted by previous studies using O 2 A-based retrievals with standard (759–767.76 nm) fitting windows. Fraunhofer-based retrievals resist atmospheric impacts but are noisier and more sensitive to assumed SIF spectral shape than O 2 A-based retrievals. We recommend SVD or SFM using reduced fitting window (759.5–761.5 nm) for robust far-red SIF retrievals across sky conditions.

59 BASIC BIOLOGICAL SCIENCES↗

Accurate ab initio vibrational energies of methyl chloride

Two new nine-dimensional potential energy surfaces (PESs) have been generated using high-level ab initio theory for the two main isotopologues of methyl chloride, CH{sub 3}{sup 35}Cl and CH{sub 3}{sup 37}Cl. The respective PESs, CBS-35{sup HL}, and CBS-37{sup HL}, are based on explicitly correlated coupled cluster calculations with extrapolation to the complete basis set (CBS) limit, and incorporate a range of higher-level (HL) additive energy corrections to account for core-valence electron correlation, higher-order coupled cluster terms, scalar relativistic effects, and diagonal Born-Oppenheimer corrections. Variational calculations of the vibrational energy levels were performed using the computer program TROVE, whose functionality has been extended to handle molecules of the form XY {sub 3}Z. Fully converged energies were obtained by means of a complete vibrational basis set extrapolation. The CBS-35{sup HL} and CBS-37{sup HL} PESs reproduce the fundamental term values with root-mean-square errors of 0.75 and 1.00 cm{sup −1}, respectively. An analysis of the combined effect of the HL corrections and CBS extrapolation on the vibrational wavenumbers indicates that both are needed to compute accurate theoretical results for methyl chloride. We believe that it would be extremely challenging to go beyond the accuracy currently achieved for CH{sub 3}Cl without empirical refinement of the respective PESs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Assessing correlated truncation errors in modern nucleon-nucleon potentials

We test the BUQEYE model of correlated effective field theory (EFT) truncation errors on Reinert, Krebs, and Epelbaum's semilocal momentum-space implementation of the chiral EFT (𝜒⁢EFT ) expansion of the nucleon-nucleon (NN) potential. This Bayesian model hypothesizes that dimensionless coefficient functions extracted from the order-by-order corrections to NN observables can be treated as draws from a Gaussian process (GP). We combine a variety of graphical and statistical diagnostics to assess when predicted observables have a 𝜒⁢EFT convergence pattern consistent with the hypothesized GP statistical model. Our conclusions are that, first, the BUQEYE model is generally applicable to the potential investigated here, which enables statistically principled estimates of the impact of higher EFT orders on observables. Second, parameters defining the extracted coefficients such as the expansion parameter 𝑄 must be well chosen for the coefficients to exhibit a regular convergence pattern—a property we exploit to obtain posterior distributions for such quantities. Third, the assumption of GP stationarity across lab energy and scattering angle is not generally met; this necessitates adjustments in future work. We provide a workflow and interpretive guide for our analysis framework, and show what can be inferred about probability distributions for 𝑄, the EFT breakdown scale Λ 𝑏 , the scale associated with soft physics in the 𝜒⁢EFT potential 𝑚 eff , and the GP hyperparameters. All our results can be reproduced using a publicly available Jupyter notebook, which can be straightforwardly modified to analyze other 𝜒⁢EFT NN potentials.

Bayesian methods↗

Identification of key steps in the evolution of anaerobic methanotrophy in Candidatus Methanovorans (ANME-3) archaea

Despite their large environmental impact and multiple independent emergences, the processes leading to the evolution of anaerobic methanotrophic archaea (ANME) remain unclear. This work uses comparative metagenomics of a recently evolved but understudied ANME group, “Candidatus Methanovorans” (ANME-3), to identify evolutionary processes and innovations at work in ANME, which may be obscured in earlier evolved lineages. We identified horizontal transfer of hdrA homologs and convergent evolution in carbon and energy metabolic genes as potential early steps in Methanovorans evolution. We also identified the erosion of genes required for methylotrophic methanogenesis along with horizontal acquisition of multiheme cytochromes and other loci uniquely associated with ANME. The assembly and comparative analysis of multiple Methanovorans genomes offers important functional context for understanding the niche-defining metabolic differences between methane-oxidizing ANME and their methanogen relatives. Furthermore, this work illustrates the multiple evolutionary modes at play in the transition to a globally important metabolic niche.

59 BASIC BIOLOGICAL SCIENCES↗

UHT-CAMANCHE: Ultra-High Temperature Ceramic Additively Manufactured Compact Heat Exchangers

The conceptual basis for this project is the convergence of advanced ultra-high temperature ceramic materials and additive manufacturing technologies to produce compact ceramic heat exchangers with complex internal flow path geometries. Task areas were broadly divided into materials and manufacturing development, heat exchanger design, component testing, and techno-economic analysis. Technical challenges included the design and commissioning of new test facilities, improving feature resolution and deposition rate of ceramic additive manufacturing techniques, establishing process-structure-property relationships in additively manufactured ultra-high temperature ceramics, and assessing high temperature materials compatibility in CO 2 environments. The primary candidate material evaluated in this work is a composite comprising zirconium diboride (ZrB2) with 30 vol. % silicon carbide (SiC) which was selected based on its desirable combination of high temperature mechanical properties, high thermal and electrical conductivities, and oxidation resistance. High solids loaded ZrB2-SiC pastes suitable for extrusion-based additive manufacturing were developed for the first time as part of this work. Materials compatibility studies indicate this material oxidizes in CO 2 to form a protective borosilicate scale which transforms to pure silica above 1000°C. Parts made by additive manufacturing displayed enlarged grain sizes produced by pressureless sintering as compared to hot-press sintering. Increases in microstructural coarseness have outsized effect on oxidation performance up to 1400°C due to incomplete oxidation of coarse large diameter SiC particles resulting in lower amounts of silica that apparently inhibit protective scale formation. Additive manufacturing as a forming technique did not appear to significantly affect thermal conductivity, hardness, or elastic modulus, though flexural strength was reduced by half or more as compared to traditionally hot-pressed materials. This effect was attributed to the presence of strength-limiting flaws (ca. 40 microns in size) originating from extrudate inhomogeneities that could potentially be eliminated with further process improvements. Attempts to attain economies of scale for production of multi-kilowatt scale heat exchangers by ceramic additive manufacturing proved difficult. Lack of automation and a modest extrusion rate while retaining fine feature resolution made the overall process labor intensive and limited experimental throughput. A number of full-scale components were taken through post-process heat treatments including drying, binder burnout, and sintering; however, none survived without significant flaws or cracks. Therefore, no operational data from a newly installed heat exchanger test loop were able to be obtained during the performance period. Continued research and development is recommended to improve economic feasibility of ceramic additive manufacturing by standardizing the use of advanced sensors, artificial intelligence, and automation tools to reduce associated labor costs and accelerate production rates. The materials and manufacturing techniques demonstrated in this work are likely to find applications in defense and energy applications.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Fourier transform methods in local gravity modeling

New algorithms were derived for computing terrain corrections, all components of the attraction of the topography at the topographic surface and the gradients of these attractions. These algoriithms utilize fast Fourier transforms, but, in contrast to methods currently in use, all divergences of the integrals are removed during the analysis. Sequential methods employing a smooth intermediate reference surface were developed to avoid the very large transforms necessary when making computations at high resolution over a wide area. A new method for the numerical solution of Molodensky's problem was developed to mitigate the convergence difficulties that occur at short wavelengths with methods based on a Taylor series expansion. A trial field on a level surface is continued analytically to the topographic surface, and compared with that predicted from gravity observations. The difference is used to compute a correction to the trial field and the process iterated. Special techniques are employed to speed convergence and prevent oscillations. Three different spectral methods for fitting a point-mass set to a gravity field given on a regular grid at constant elevation are described. Two of the methods differ in the way that the spectrum of the point-mass set, which extends to infinite wave number, is matched to that of the gravity field which is band-limited. The third method is essentially a space-domain technique in which Fourier methods are used to solve a set of simultaneous equations.

Harrison, J. C.↗

Three-Dimensional Navier-Stokes Simulation of Space Shuttle Main Propulsion 17-inch Disconnect Valves

A steady incompressible three-dimensional viscous flow analysis has been conducted for the Space Shuttle external tank/orbiter propellant feed line disconnect flapper valves with upstream elbows. The Navier-Stokes code, INS3D, is modified to handle interior obstacles and a simple turbulence model. The flow solver is tested for stability and convergence in the presence of interior flappers. An under-relaxation scheme has been incorporated to improve the solution stability. Important flow characteristics such as secondary flows, recirculation, vortex and wake regions, and separated flows are observed. Computed values for forces, moments, and pressure drop are in satisfactory agreement with water flow test data covering a maximum tube Reynolds number of 3.5 million. The predicted hydrodynamical stability of the flappers correlates well with the measurements.

Kandula, M.↗

Advancement of Bi-Level Integrated System Synthesis (BLISS)

Bi-Level Integrated System Synthesis (BLISS) is a method for optimization of an engineering system, e.g., an aerospace vehicle. BLISS consists of optimizations at the subsystem (module) and system levels to divide the overall large optimization task into sets of smaller ones that can be executed concurrently. In the initial version of BLISS that was introduced and documented in previous publications, analysis in the modules was kept at the early conceptual design level. This paper reports on the next step in the BLISS development in which the fidelity of the aerodynamic drag and structural stress and displacement analyses were upgraded while the method's satisfactory convergence rate was retained.

Sobieszczanski-Sobieski, J.↗

Advancement of Bi-Level Integrated System Synthesis (BLISS)

Bi-Level Integrated System Synthesis (BLISS) is a method for optimization of an engineering system, e.g., an aerospace vehicle. BLISS consists of optimizations at the subsystem (module) and system levels to divide the overall large optimization task into sets of smaller ones that can be executed concurrently. In the initial version of BLISS that was introduced and documented in previous publications, analysis in the modules was kept at the early conceptual design level. This paper reports on the next step in the BLISS development in which the fidelity of the aerodynamic drag and structural stress and displacement analyses were upgraded while the method's satisfactory convergence rate was retained.

Sobieszczanski-Sobieski, Jaroslaw↗

Advancement of Bi-Level Integrated System Synthesis (BLISS)

Bi-Level Integrated System Synthesis (BLISS) is a method for optimization of an engineering system, e.g., an aerospace vehicle. BLISS consists of optimizations at the subsystem (module) and system levels to divide the overall large optimization task into sets of smaller ones that can be executed concurrently. In the initial version of BLISS that was introduced and documented in previous publications, analysis in the modules was kept at the early conceptual design level. This paper reports on the next step in the BLISS development in which the fidelity of the aerodynamic drag and structural stress and displacement analyses were upgraded while the method's satisfactory convergence rate was retained.

Sobieszczanski-Sobieski, Jaroslaw↗