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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 433 records · Page 24

Size effects in 3D–printed polymer–derived, zirconium diboride–reinforced ceramic composites

Preceramic polymers are of interest for use in many manufacturing techniques such as injection molding, ceramic fiber infiltration, and additive manufacturing. However, off-gassing of low molecular weight oligomers occurs when these polymers cure, potentially leading to porosity in the cured part. Here to study how porosity and strength are affected by the size of the printed part, and the presence of a high surface area nano-scale filler, polycarbosilane (PCS) microrods of varying diameter were fabricated via direct ink writing (DIW), an additive manufacturing technique, with two ink formulations containing either zirconium diboride (ZrB 2 ) alone, or ZrB 2 and fumed alumina (FA). Sets of microrods were printed in a range of sizes by using print nozzles of 450, 634, 979, 1 346, or 1 702 μm in diameter, which were thermally cured, pyrolyzed to form ceramic composite microrods, and tested in 3-pt flexure. Porosity increased with increasing diameter, while failure strength decreased. For a given nozzle size, the microrods containing FA displayed lower porosity and higher strength (up to ~500 MPa) compared to the microrods containing only ZrB 2 . Weibull strength analysis was performed on each group of microrods and shows that the addition of FA increased Weibull modulus from 4.63 ± 1.56 to 9.35 ± 0.601. In conjunction with optical microscopy, this analysis indicates two distinct flaw populations in the printed materials, porosity which arises during the curing step and cracking which arises during pyrolysis of the larger specimens.

36 MATERIALS SCIENCE↗

On the Cutting of Metals: A Mechanics Viewpoint

The mechanics of large-strain deformation in cutting of metals is discussed, primarily from viewpoint of recent developments in in situ analysis of plastic flow and microstructure characterization. It is shown that a broad range of deformation parameters can be accessed in chip formation—strains of 1–10, strain rates of 10–10 5 /s, and temperatures up to 0.7T m —and controlled. This range is far wider than achievable by any other single-stage, severe plastic deformation (SPD) process. The resulting extreme deformation conditions produce a rich variety of microstructures in the chip. Four principal types of chip formation—continuous, shear-localized, segmented, and mushroom-type—as elucidated first by Nakayama (1974, “The Formation of ‘Saw-Toothed Chip’ in Metal Cutting,” Proceedings of International Conference on Production Engineering, Tokyo, pp. 572–577) are utilized to emphasize the diverse plastic flow phenomena, especially unsteady deformation modes that prevail in cutting. These chip types are intimately connected with the underlying flow, each arising from a distinct mode and triggered by an instability phenomenon. The role of plastic flow instabilities such as shear banding, buckling, and fracture in mediating unsteady flow modes is expounded, along with consequences of the flow modes and chip types for the cutting. Sinuous flow is shown to be the reason why gummy (highly strain-hardening) metals, although relatively soft, are so difficult to cut. Synthesizing the various observations, a hypothesis is put forth that it is the stability of flow modes that determines the mechanics of cutting. Furthermore, this leads to a flow-stability phase diagram that could provide a framework for predicting chip types and process attributes.

42 ENGINEERING↗

Significance of the Direct Excitation Mechanism for High-Frequency Response of Premixed Flames to Flow Oscillations

Premixed flames are sensitive to flow disturbances, which can arise from acoustic or vortical fluctuations. For transverse instabilities, it is known that a dominant mechanism for flame response is “injector coupling,” whereby pressure oscillations associated with transverse waves excite axial flow disturbances. These axial flow disturbances then excite heat release oscillations. The objective of this paper is to consider another mechanism—the direct sensitivity of the unsteady heat release to transverse acoustic waves—and to compare its significance relative to the induced axial disturbances, in a linear framework. The rate at which the flame adds energy to the disturbance field is quantified using the Rayleigh criterion and evaluated over a range of control parameters, such as flame length and swirl number. The results show that radial modes induce heat release fluctuations that always add energy to the acoustic field, whereas heat release fluctuations induced by mixed radial-azimuthal modes can add or remove energy. These amplification rates are then compared to the flame response from induced axial fluctuations. For combustor-centered flames, these results show that the direct excitation mechanism has negligible amplification rates relative to the induced axial mechanism for radial modes. For transverse modes, the fact that the nozzle is located at a pressure node indicates that negligible induced axial velocity disturbances are excited; as such, the direct mechanism dominates. As a result, for flames that are not centered on pressure nodes, the direct mechanism for mixed modes dominates for certain nozzle locations and flame angles.

42 ENGINEERING↗

Describing the Mechanism of Instability Suppression Using a Central Pilot Flame With Coupled Experiments and Simulations

Pilot flames are commonly used to extend combustor operability limits and suppress combustion oscillations in low-emissions gas turbines. Combustion oscillations, a coupling between heat release rate oscillations and combustor acoustics, can arise at the operability limits of low-emissions combustors where the flame is more susceptible to perturbations. While the use of pilot flames is common in land-based gas turbine combustors, the mechanism by which they suppress instability is still unclear. In this study, we consider the impact of a central jet pilot on the stability of a swirl-stabilized flame in a variable-length, single-nozzle combustor. Previously, the pilot flame was found to suppress the instability for a range of equivalence ratios and combustor lengths. We hypothesize that combustion oscillation suppression by the pilot occurs because the pilot provides hot gases to the vortex breakdown region of the flow that recirculate and improve the static, and hence dynamic, stability of the main flame. This hypothesis is based on a series of experimental results that show that pilot efficacy is a strong function of pilot equivalence ratio but not pilot flow rate, which would indicate that the temperature of the pilot products as well as the combustion intensity of the pilot flame play more of a role in oscillation stabilization than the length of the pilot flame relative to the main flame. Further, the pilot-flame efficacy increases with pilot-flame equivalence ratio until it matches the main-flame equivalence ratio; at pilot equivalence ratios greater than the main equivalence ratio, the pilot-flame efficacy does not change significantly with pilot equivalence ratio. To understand these results, we use large-eddy simulation (LES) to provide a detailed analysis of the flow in the region of the pilot flame and the transport of radical species in the region between the main flame and pilot flame. Furthermore, the simulation, using a flamelet/progress variable-based chemistry tabulation approach and standard eddy viscosity/diffusivity turbulence closure models, provides detailed information that is inaccessible through experimental measurements.

42 ENGINEERING↗

Observation of N-rich solid-electrolyte interphase by ToF-SIMS.

Formation of a stable solid electrolyte interphase (SEI) between lithium electrodes and electrolyte upon multiple charge/discharge cycles is crucial to a long-term lithium-ion battery performance. Addition of LiNO3 to lithium bis (fluorosulfonyl) imide/poly(ethylene oxide) (LiFSI/PEO) electrolyte leads to a durable SEI that is electrically insulating yet highly conductive to Li ions, chemically and electrochemically stable, physically uniform, and mechanically robust. ToF-SIMS was used here in combination with sputtering by a gaseous cluster ion beam (GCIB) to examine how the addition of a small proportion of LiNO3 to the LiFSI/PEO electrolyte affects the SEI composition. Negative ion ToF-SIMS spectra of the cycled samples display an intense m/z 26 peak associated with the SEI. Exact mass assignments and isotopic ratios indicate that this peak should be assigned as (CN-)-C-12, with little to no negative secondary ion signal arising from (LiF-)-Li-7. This CN- signal appears to arise from an N-rich portion of the SEI adjacent to the Li electrode that is depleted in LiF relative to the bulk electrolyte. The dearth of LiF- (and LiF+ from the positive ion spectra) is unexpected because LiF has been identified in the SEI in similar samples. Finally, GCIB sputtering indicates that the SEI adheres more strongly to the Li electrode than to the LiFSI/PEO electrolyte.

Shavandi, Seyedeh Reyhaneh↗

Laser-damage performance of gallium-alloy liquid metal mirrors

We explore the characteristics and laser-damage behavior of gallium-based liquid metal alloy mirrors under exposure to ns laser pulses. One of the key advantages of using liquid metal mirrors is the self-healing potential following perturbations arising from exposure to high-power laser pulses. In this work, key performance metrics, such as reflectivity and the laser-damage initiation mechanism and initiation threshold, were investigated using fused-silica cells filled with three different liquid metal Ga alloys. The results suggest that irreversible modification (damage) under 355-nm, 6-ns pulses are associated with the formation of gallium oxide, taking place at a fluence significantly higher than that for damage initiation in conventional metal mirrors. This behavior is believed to arise from the different damage initiation mechanism in liquid metal mirrors requiring increased laser absorbed energy for an irreversible modification of the material surface to occur. As a result, this exploratory work is the first of its kind and highlights some favorable performance characteristics of gallium-alloy metal mirrors.

47 OTHER INSTRUMENTATION↗

Ancient origins of allosteric activation in a Ser-Thr kinase

A myriad of cellular events are regulated by allostery; therefore, evolution of this process is of fundamental interest. Here, we use ancestral sequence reconstruction to resurrect ancestors of two colocalizing proteins, Aurora A kinase and its allosteric activator TPX2 (targeting protein for Xklp2), to experimentally characterize the evolutionary path of allosteric activation. Autophosphorylation of the activation loop is the most ancient activation mechanism; it is fully developed in the oldest kinase ancestor and has remained stable over 1 billion years of evolution. As the microtubule-associated protein TPX2 appeared, efficient kinase binding to TPX2 evolved, likely owing to increased fitness by virtue of colocalization. Subsequently, TPX2-mediated allosteric kinase regulation gradually evolved. Surprisingly, evolution of this regulation is encoded in the kinase and did not arise by a dominating mechanism of coevolution.

Science & Technology - Other Topics↗

Seasonality and longer-term development generate temporal dynamics in the Populus microbiome

ABSTRACT Temporal variation in community composition is central to our understanding of the assembly and functioning of microbial communities, yet the controls over temporal dynamics for microbiomes of long-lived plants, such as trees, remain unclear. Temporal variation in tree microbiomes could arise primarily from seasonal (i.e., intra-annual) fluctuations in community composition or from longer-term changes across years as host plants age. To test these alternatives, we experimentally isolated temporal variation in plant microbiome composition using a common garden and clonally propagated plants, and we used amplicon sequencing to characterize bacterial/archaeal and fungal communities in the leaf endosphere, root endosphere, and rhizosphere of two Populus spp. over four seasons across two consecutive years. Microbial community composition differed among seasons and years (which accounted for up to 21% of the variation in microbial community composition) and was correlated with seasonal dissimilarity in climatic conditions. However, microbial community dissimilarity was also positively correlated with time, reflecting longer-term compositional shifts as host trees aged. Together, our findings demonstrate that temporal patterns in tree microbiomes arise from both seasonal fluctuations and longer-term changes, which interact to generate unique seasonal patterns each year. In addition to shedding light on two important controls over the assembly of plant microbiomes, our results also suggest future studies of tree microbiomes should account for background temporal dynamics when testing the drivers of spatial patterns in microbial community composition and temporal responses of plant microbiomes to environmental change. IMPORTANCE Microbiomes are integral to the health of host plants, but we have a limited understanding of the factors that control how the composition of plant microbiomes changes over time. Especially little is known about the microbiome of long-lived trees, relative to annual and non-woody plants. We tested how tree microbiomes changed between seasons and years in poplar (genus Populus ), which are widespread and ecologically important tree species that also serve as important biofuel feedstocks. We found the composition of bacterial, archaeal, and fungal communities differed among seasons, but these seasonal differences depended on year. This dependence was driven by longer-term changes in microbial composition as host trees developed across consecutive years. Our findings suggest that temporal variation in tree microbiomes is driven by both seasonal fluctuations and longer-term (i.e., multiyear) development.

59 BASIC BIOLOGICAL SCIENCES↗

A Tailored Convolutional Neural Network for Nonlinear Manifold Learning of Computational Physics Data Using Unstructured Spatial Discretizations

In this work, we propose a nonlinear manifold learning technique based on deep convolutional autoencoders that is appropriate for model order reduction of physical systems in complex geometries. Convolutional neural networks have proven to be highly advantageous for compressing data arising from systems demonstrating a slow-decaying Kolmogorov n-width. However, these networks are restricted to data on structured meshes. Unstructured meshes are often required for performing analyses of real systems with complex geometry. Our custom graph convolution operators based on the available differential operators for a given spatial discretization effectively extend the application space of deep convolutional autoencoders to systems with arbitrarily complex geometry that are typically discretized using unstructured meshes. We propose sets of convolution operators based on the spatial derivative operators for the underlying spatial discretization, making the method particularly well suited to data arising from the solution of partial differential equations. We demonstrate the method using examples from heat transfer and fluid mechanics and show better than an order of magnitude improvement in accuracy over linear methods.

97 MATHEMATICS AND COMPUTING↗

Sparse Approximate Multifrontal Factorization with Butterfly Compression for High-Frequency Wave Equations

In this work, we present a fast and approximate multifrontal solver for large-scale sparse linear systems arising from finite-difference, finite-volume or finite-element discretization of high-frequency wave equations. The proposed solver leverages the butterfly algorithm and its hierarchical matrix extension for compressing and factorizing large frontal matrices via graph-distance guided entry evaluation or randomized matrix-vector multiplication-based schemes. Complexity analysis and numerical experiments demonstrate $\mathcal{O}(N\log^2 N)$ computation and $\mathcal{O}(N)$ memory complexity when applied to an $N\times N$ sparse system arising from 3D high-frequency Helmholtz and Maxwell problems.

97 MATHEMATICS AND COMPUTING↗

Train Like a (Var)Pro: Efficient Training of Neural Networks with Variable Projection

Deep neural networks (DNNs) have achieved state-of-the-art performance across a variety of traditional machine learning tasks, e.g., speech recognition, image classification, and segmentation. The ability of DNNs to efficiently approximate high-dimensional functions has also motivated their use in scientific applications, e.g., to solve partial differential equations and to generate surrogate models. In this paper, we consider the supervised training of DNNs, which arises in many of the above applications. We focus on the central problem of optimizing the weights of the given DNN such that it accurately approximates the relation between observed input and target data. Devising effective solvers for this optimization problem is notoriously challenging due to the large number of weights, nonconvexity, data sparsity, and nontrivial choice of hyperparameters. To solve the optimization problem more efficiently, we propose the use of variable projection (VarPro), a method originally designed for separable nonlinear least-squares problems. Our main contribution is the Gauss--Newton VarPro method (GNvpro) that extends the reach of the VarPro idea to nonquadratic objective functions, most notably cross-entropy loss functions arising in classification. These extensions make GNvpro applicable to all training problems that involve a DNN whose last layer is an affine mapping, which is common in many state-of-the-art architectures. In our four numerical experiments from surrogate modeling, segmentation, and classification, GNvpro solves the optimization problem more efficiently than commonly used stochastic gradient descent (SGD) schemes. Finally, GNvpro finds solutions that generalize well, and in all but one example better than well-tuned SGD methods, to unseen data points.

97 MATHEMATICS AND COMPUTING↗

FLAG Review 2019: Flavour Lattice Averaging Group (FLAG)

Abstract We review lattice results related to pion, kaon, D -meson, B -meson, and nucleon physics with the aim of making them easily accessible to the nuclear and particle physics communities. More specifically, we report on the determination of the light-quark masses, the form factor $$f_+(0)$$ f + ( 0 ) arising in the semileptonic $$K \rightarrow \pi $$ K → π transition at zero momentum transfer, as well as the decay constant ratio $$f_K/f_\pi $$ f K / f π and its consequences for the CKM matrix elements $$V_{us}$$ V us and $$V_{ud}$$ V ud . Furthermore, we describe the results obtained on the lattice for some of the low-energy constants of $$SU(2)_L\times SU(2)_R$$ S U ( 2 ) L × S U ( 2 ) R and $$SU(3)_L\times SU(3)_R$$ S U ( 3 ) L × S U ( 3 ) R Chiral Perturbation Theory. We review the determination of the $$B_K$$ B K parameter of neutral kaon mixing as well as the additional four B parameters that arise in theories of physics beyond the Standard Model. For the heavy-quark sector, we provide results for $$m_c$$ m c and $$m_b$$ m b as well as those for D - and B -meson decay constants, form factors, and mixing parameters. These are the heavy-quark quantities most relevant for the determination of CKM matrix elements and the global CKM unitarity-triangle fit. We review the status of lattice determinations of the strong coupling constant $$\alpha _s$$ α s . Finally, in this review we have added a new section reviewing results for nucleon matrix elements of the axial, scalar and tensor bilinears, both isovector and flavor diagonal.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

FLAG Review 2021

Abstract We review lattice results related to pion, kaon, D -meson, B -meson, and nucleon physics with the aim of making them easily accessible to the nuclear and particle physics communities. More specifically, we report on the determination of the light-quark masses, the form factor $$f_+(0)$$ f + ( 0 ) arising in the semileptonic $$K \rightarrow \pi $$ K → π transition at zero momentum transfer, as well as the decay constant ratio $$f_K/f_\pi $$ f K / f π and its consequences for the CKM matrix elements $$V_{us}$$ V us and $$V_{ud}$$ V ud . Furthermore, we describe the results obtained on the lattice for some of the low-energy constants of $$SU(2)_L\times SU(2)_R$$ S U ( 2 ) L × S U ( 2 ) R and $$SU(3)_L\times SU(3)_R$$ S U ( 3 ) L × S U ( 3 ) R Chiral Perturbation Theory. We review the determination of the $$B_K$$ B K parameter of neutral kaon mixing as well as the additional four B parameters that arise in theories of physics beyond the Standard Model. For the heavy-quark sector, we provide results for $$m_c$$ m c and $$m_b$$ m b as well as those for the decay constants, form factors, and mixing parameters of charmed and bottom mesons and baryons. These are the heavy-quark quantities most relevant for the determination of CKM matrix elements and the global CKM unitarity-triangle fit. We review the status of lattice determinations of the strong coupling constant $$\alpha _s$$ α s . We consider nucleon matrix elements, and review the determinations of the axial, scalar and tensor bilinears, both isovector and flavor diagonal. Finally, in this review we have added a new section reviewing determinations of scale-setting quantities.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Determining the Length Scale of Transport Impedances in Li-Ion Electrodes: Li(Ni 0.33 Mn 0.33 Co 0.33 )O 2

Battery cathodes are complex multiscale, multifunctional materials. The length scale at which the dominant impedance arises may be difficult to determine even with the most advanced experimental characterization efforts, and thus modeling can play an important role in analysis. Discharge and voltage relaxation curves, interrogated with theory, are used to distinguish between transport impedance that arise on the scale of the active crystal and on the scale of agglomerates (secondary particles) comprised of nanoscale crystals. Model-selection algorithms are applied to determine that the agglomerate scale is dominant in the Li Ni 0.33 Mn 0.33 Co 0.33 O 2 electrode studied here. Furthermore, conditions where the agglomerate and crystal-scale models yield distinct simulation results are demonstrated, providing approaches that can be applied to other systems.

25 ENERGY STORAGE↗

High-Current Density Durability of Pt/C and PtCo/C Catalysts at Similar Particle Sizes in PEMFCs

The durability of carbon supported PtCo-alloy based nanoparticle catalysts play a key role in the longevity of proton-exchange membrane fuel cells (PEMFC) in electric vehicle applications. To improve its durability, it is important to understand and mitigate the various factors that cause PtCo-based cathode catalyst layers (CCL) to lose performance over time. These factors include i) electrochemical surface area (ECSA) loss, ii) specific activity loss, iii) H + /O 2 -transport changes and iv) Co 2+ contamination effects. We use a catalyst-specific accelerated stress test (AST) voltage cycling protocol to compare the durability of Pt and PtCo catalysts at similar average nanoparticle size and distribution. Our studies indicate that while Pt and PtCo nanoparticle catalysts suffer from similar magnitudes of electrochemical surface area (ECSA) losses, PtCo catalyst shows a significantly larger cell voltage loss at high current densities upon durability testing. The distinctive factor causing the large cell voltage loss of PtCo catalyst appears to be the secondary effects of the leached Co 2+ cations that contaminate the electrode ionomer. A 1D performance model has been used to quantify the cell voltage losses arising from various factors causing degradation of the membrane electrode assembly (MEA).

08 HYDROGEN↗

Visualization Quality Assessment

Understanding how inaccuracies in visualizations affect users’ perception and understanding of scientific data is hard. Inaccuracies in visualizations are quite common and could arise from a range of sources such as errors in the original dataset arising from compression artifacts, errors in the capturing device, noise during transmission of the data, effects due to the algorithm being used to convert data to visualization images, images generated from neural networks, and sources we have yet to discover. Many image quality assessment metrics have been developed to quantify image errors. However, these are usually focused on “natural images” rather than visualizations of scientific data. Common image quality assessment metrics (IQAs) include MSE, PSNR, perceptual metrics such SSIM, FSIM as well as perceptual metrics using deep learning approaches. However, a critical part of understanding how errors are perceived by humans, and subsequently developing more accurate quality assessment metrics, is through user evaluation studies. The goal of this software is to develop a visualization quality assessment (VQA) process that will enable the generation of VQAs that can be used to quantify errors in scientific data visualizations. The VQA development process will include software to support user evaluation experimental design, analysis of visualization differences against standard quality metrics, and the ability to develop additional VQA metrics specific to scientific visualization images.

Grosset, Andre↗

Earth System Reanalysis in Support of Climate Model Improvements

Recent climate model developments, established through increased model resolution, have led to substantial improvements in model simulations of the time-evolving, coupled Earth system and its subcomponents. However, regardless of resolution, climate models will always produce climate features and variability that differ from the real world and will be prone to biases. This is due to many remaining uncertainties, such as in parametric and structural model uncertainty, in the initial conditions prescribed, and in the prescribed (scenario) forcing which varies on decadal to centennial timescales. Further model improvements are expected to arise specifically from improved representation of physical processes realized through model-data fusion. This will create an unprecedented opportunity to better exploit a large array of Earth observations, from in situ measurements to weather radars and satellite observations, as the resolved scales of the models approach those of the observations. For this, climate DA will be the central tool to bring models and observations into consistency, by improving initial conditions, inferring uncertain model parameters and structure, and quantifying uncertainty. Generally, there will be advantages and complementarities of adjoint-based smoother approaches, ensemble-based filter approaches, or new ML-inspired approaches. Yet, the ever-increasing model resolution will present growing challenges arising from computational cost, calling for new ways of performing data assimilation and model optimization. Using the complementarity in a hybrid approach, blending tools and concepts from variational, ensemble and ML methods might be what is required in the future. In this context ML could be important to handle non-linear responses, and to better approximate non-Gaussian distributions.

54 ENVIRONMENTAL SCIENCES↗

A Theory for the Balance between Warm Rain and Ice Crystal Processes of Precipitation in Mixed-Phase Clouds

Abstract Mixed-phase clouds contain both supercooled cloud liquid and ice crystals. In principle, precipitation may be initiated either by the liquid phase or by the ice phase. Ice crystals may grow by vapor diffusion to become snow (“ice crystal process”), forming “cold” precipitation. Equally, cloud droplets, when large enough, coalesce to form “warm” precipitation by the “warm rain process.” Warm rain could be supercooled and freeze as “warm” graupel. In the present paper, a new simplified theoretical analysis is provided to examine the microphysical system consisting of three species of hydrometeor, namely, cloud liquid, “cold ice” (crystals, snow), and “warm rain” (frozen or supercooled). This is obtained by nondimensionalizing and simplifying the evolution equations for the mass of each species. Analytical formulas are given for equilibria. Feedback analysis shows that the sign of the feedback is linked to the abundance of precipitation, with a neutral surface in the 3D phase space. The system’s precipitation amount explodes while in the initial unstable regime, crossing the neutral surface and approaching the equilibrium point that is a stable attractor. Positive and negative feedbacks are elucidated. In a standard case, the cold ice mass is about 1000 times larger than the warm rain mass. To illustrate the physical behavior of the theory, sensitivity tests are performed with respect to environmental conditions (e.g., aerosol, updraft speed) and microphysical parameters (e.g., riming and sedimentation rates for cold ice). Cold ice prevails, especially in fast ascent, due to its low bulk density, favoring slow sedimentation and a wide cross-sectional area for riming. Significance Statement The theory elucidates how the ice phase can prevail in the precipitation from any mixed-phase clouds with supercooled cloud liquid and crystals. The ice phase radically suppresses cloud liquid by riming when active and “wins” the competition against coalescence. This prevalence of ice is shown to arise from the low bulk density of snow. The cloud is viewed as a system of negative and positive feedbacks that prevail in realms of stability and instability in a 3D phase space.

Meteorology & Atmospheric Sciences↗