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At least 145 records · Page 8

Solving high-dimensional inverse problems using amortized likelihood-free inference with noisy and incomplete data

Here, we present a likelihood-free probabilistic inversion method based on normalizing flows for high-dimensional inverse problems. The proposed method is composed of two complementary networks: a summary network for data compression and an inference network for parameter estimation. The summary network encodes raw observations into a fixed-size vector of summary features, while the inference network generates samples of the approximate posterior distribution of the model parameters based on these summary features. The posterior samples are produced in a deep generative fashion by sampling from a latent Gaussian distribution and passing these samples through an invertible transformation. We construct this invertible transformation by sequentially alternating conditional invertible neural network and conditional neural spline flow layers. The summary and inference networks are trained simultaneously. We apply the proposed method to an inversion problem in groundwater hydrology to estimate the posterior distribution of the log-conductivity field conditioned on spatially sparse time-series observations of the system’s hydraulic head responses. The conductivity field is represented with 706 degrees of freedom in the considered problem. Comparison with the likelihood-based iterative ensemble smoother PEST-IES method demonstrates that the proposed method accurately estimates the parameter posterior distribution and the observations’ predictive posterior distribution at a fraction of the inference time of PEST-IES.

conditional invertible neural network↗

Sound Velocity and Grüneisen Parameter in Shock‐Melted Silica at Deep Earth Pressures

Silica is a primary component of rocky planet interiors and its melt properties are important for understanding planetary formation and differentiation, magma oceans, and the deep mantle. Although well understood in the solid state, the high-pressure behavior of liquid silica is poorly constrained at lower mantle pressures. Using laser interferometry to measure shock wave profiles, we report measured stress-density states and longitudinal sound speeds in shock-synthesized stishovite, from fused silica staring material, and across the solid-liquid phase boundary up to 154 GPa. Our results constrain completion of melt at 80 GPa and show that at pressures relevant to the deep mantles of Earth-sized, rocky planets, the Grüneisen parameter for liquid silica increases with compression. This finding is consistent with a continuous increase in Si-O coordination above six for liquid silica at core-mantle boundary relevant pressures and temperatures.

Ocampo, I. K. [Princeton University, NJ (United St↗

Synthesis, structure, and stability of a novel 2 H -azirine under pressure

We have synthesized 2,3-diphenyl-2H-azirine, a strained unsaturated heterocyclic compound, and examined its high-pressure behavior to above 10 GPa using diamond anvil cell techniques. Single crystal X-ray diffraction at ambient conditions reveals that the crystal structure is hexagonal and consists of interesting helices surrounding voids in the structure. A continuous shift of the Raman and infrared vibrational spectra with increasing pressure is observed, indicating that the molecular structure is preserved to at least 8 GPa at room temperature. High-pressure synchrotron powder X-ray diffraction shows that the hexagonal structure persists, with a smooth compression of the a and c parameters to 10 GPa. The structural stability under pressure is attributed to the reduction in void size within the helical framework despite the inherent strain and reactivity of the molecule. The channels in the structure could encapsulate small molecules for gas or energy storage applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Phase transitions of β-ZnTe(en) 0.5 under hydrostatic pressure

Organic–inorganic hybrid semiconductors have enhanced and distinctive material properties. β-ZnTe(en) 0.5 , which consists of alternating layers of two-monolayer-thick zinc telluride (ZnTe) and ethylenediamine (en), exhibits high crystallinity, stability, and tunable optical properties. Using x-ray diffraction (XRD) and Fourier transform infrared spectroscopy, this study investigated the structural response of β-ZnTe(en) 0.5 to applied hydrostatic pressure. Pressure-induced phase transitions were observed at 2.1 and 3.3 GPa. Shifts in the XRD peaks indicate substantial anisotropy in the pressure response, with the layer stacking direction ( b axis) exhibiting high compressibility. The a and b lattice parameters showed −0.55% strain/GPa and −2.26% strain/GPa, respectively, contradicting theoretical calculations that predicted a more isotropic response. IR spectroscopy revealed abrupt changes in NH 2 and CH 2 vibrational modes corresponding to the phase transitions.

Chemical compounds↗

Validation of Calibrated k–ε Model Parameters for Jet-in-Crossflow

Previous efforts determined a set of calibrated, optimal model parameter values for Reynolds-averaged Navier–Stokes (RANS) simulations of a compressible jet in crossflow (JIC) using a $k–ε$ turbulence model. These parameters were derived by comparing simulation results to particle image velocimetry (PIV) data of a complementary JIC experiment under a limited set of flow conditions. Here, a $k–ε$ model using both nominal and calibrated parameters is validated against PIV data acquired from a much wider variety of JIC cases, including a realistic flight vehicle. The results from the simulations using the calibrated model parameters showed considerable improvements over those using the nominal values, even for cases that were not used in the calibration procedure that defined the optimal parameters. This improvement is demonstrated using a number of quality metrics that test the spatial alignment of the jet core, the magnitudes of multiple flow variables, and the location and strengths of vortices in the counter-rotating vortex cores on the PIV planes. These results suggest that the calibrated parameters have applicability well outside the specific flow case used in defining them and that with the right model parameters, RANS solutions for the JIC can be improved significantly over those obtained from the nominal model.

42 ENGINEERING↗

A study of eigenvalue sensitivity for hydrodynamic stability operators

The eigenvalue sensitivity for hydrodynamic stability operators is investigated. Classical matrix perturbation techniques as well as the concept of epsilon-pseudospectra are applied to show that parts of the spectrum are highly sensitive to small perturbations. Applications are drawn from incompressible plane Couette flow, trailing line vortex flow, and compressible Blasius boundary-layer flow. Parameter studies indicate a monotonically increasing effect of the Reynolds number on the sensitivity. The phenomenon of eigenvalue sensitivity is due to the nonnormality of the operators and their discrete matrix analogs and may be associated with large transient growth of the corresponding initial value problem.

Schmid, Peter J.↗

Characteristics of an Elevated Temperature ALN Particulate Reinforced NiAl

High energy milling of NiAl in liquid nitrogen (cryomilling) leads to the formation of a discontinuously AlN particle reinforced aluminide which has shown good potential as a high strength oxidation resistant material. Experiments have demonstrated that cryomilling is repeatable, and materials with reproducible chemistries and mechanical properties result. Furthermore, it is possible to vary the AlN content through control of the milling parameters. Tensile creep as well as compressive creep testing has been undertaken on a lot of NiAl-AlN. While this material is weaker in tension than compression, the tensile strength is respectable: for example, the creep rupture life exceeds 2700 h at 1300 K, 50 MPa. Heat treatment of the particulate reinforced aluminide at 1600 K promotes AlN growth which weakens the material but does not change the deformation mechanism. Cyclic oxidation testing of lots of NiAl-AlN which were cryomilled with and without yttria reveal that Y2O3 promotes better oxidation resistance. However, the presence or absence of yttria had no affect on the mechanical properties.

Whittenberger, J. D.↗

On the Dynamics of TVD Schemes

The dynamics of a class of TVD schemes for model hyperbolic and parabolic equations is studied numerically using a highly parallel supercomputer (CM-5). The objective is to utilize the highly parallel property of the CM-5 to reveal the reliable time step and entropy parameter ranges, and the degree of compressible flux limiters to avoid slow convergence and the production of nonphysical numerical solutions. We choose to study the nonlinear stability property of TVD schemes numerically since it is otherwise not amenable analytically.

Yee, H. C.↗

Prediction of Aerodynamic Coefficients using Neural Networks for Sparse Data

Basic aerodynamic coefficients are modeled as functions of angles of attack and sideslip with vehicle lateral symmetry and compressibility effects. Most of the aerodynamic parameters can be well-fitted using polynomial functions. In this paper a fast, reliable way of predicting aerodynamic coefficients is produced using a neural network. The training data for the neural network is derived from wind tunnel test and numerical simulations. The coefficients of lift, drag, pitching moment are expressed as a function of alpha (angle of attack) and Mach number. The results produced from preliminary neural network analysis are very good.

Rajkumar, T.↗

High Pressure X-Ray Diffraction Studies on Nanocrystalline Materials

Application of in situ high pressure powder diffraction technique for examination of specific structural properties of nanocrystals based on the experimental data of SiC nanocrystalline powders of 2 to 30 nrn diameter in diameter is presented. Limitations and capabilities of the experimental techniques themselves and methods of diffraction data elaboration applied to nanocrystals with very small dimensions (< 30 nm) are discussed. It is shown that due to the complex structure, constituting a two-phase, core/surface shell system, no unique lattice parameter value and, consequently, no unique compressibility coefficient can satisfactorily describe the behavior of nanocrystalline powders under pressure. We offer a tentative interpretation of the distribution of macro- and micro-strains in nanoparticles of different grain size.

Palosz, B.↗

Failure Criteria for FRP Laminates in Plane Stress

A new set of six failure criteria for fiber reinforced polymer laminates is described. Derived from Dvorak's fracture mechanics analyses of cracked plies and from Puck's action plane concept, the physically-based criteria, denoted LaRC03, predict matrix and fiber failure accurately without requiring curve-fitting parameters. For matrix failure under transverse compression, the fracture plane is calculated by maximizing the Mohr-Coulomb effective stresses. A criterion for fiber kinking is obtained by calculating the fiber misalignment under load, and applying the matrix failure criterion in the coordinate frame of the misalignment. Fracture mechanics models of matrix cracks are used to develop a criterion for matrix in tension and to calculate the associated in-situ strengths. The LaRC03 criteria are applied to a few examples to predict failure load envelopes and to predict the failure mode for each region of the envelope. The analysis results are compared to the predictions using other available failure criteria and with experimental results. Predictions obtained with LaRC03 correlate well with the experimental results.

Davila, Carlos G.↗

Inlet Vortex Generator Design for the X-59 Low Boom Flight Demonstrator

An array of vortex generators was designed for the X-59 Low Boom Flight Demonstrator aircraft inlet. Prior to the a High Speed Inlet Distortion Test, concern regarding potentially high measurements of steady state or dynamic distortion prompted an effort to examine the use of passive flow control to reduce distortion levels. Design of experiments methodology was used to develop two matrices of vortex generators placed inside the inlet serpentine duct and upstream of the inlet on the compression surface, varying on several geometric parameters. Reynolds-Averaged Navier-Stokes simulations were performed using the FUN3D flow solver at Mach 1.45 to analyze the impact of each configuration on total pressure recovery, circumferential distortion, and radial distortion. Results from simulations of the baseline aircraft are compared with data acquired in the NASA Glenn Research Center’s 8- by 6-foot Supersonic Wind Tunnel. A vortex generator configuration with vanes placed upstream of the inlet terminal shock was shown to significantly increase total pressure recovery and decrease circumferential distortion with no penalty to radial distortion levels. Inlet mass flow sweeps at Mach 1.45, 0.6, and 0.3 indicated no detrimental effects from the vanes at off-design conditions.

Vortex generators↗

Inlet Vortex Generator Design for the X-59 Low Boom Flight Demonstrator

An array of vortex generators was designed for the X-59 Low Boom Flight Demonstrator aircraft inlet. Prior to the a High Speed Inlet DistortionTest, concern regarding potentially high measurements of steady state or dynamic distortion prompted an effort to examine the use of passive flow control to reduce distortion levels. Design of experiments methodology was used to develop two matrices of vortex generators placed inside the inlet serpentine duct and upstream of the inlet on the compression surface, varying on several geometric parameters. Reynolds- Averaged Navier-Stokes simulations were performed using the FUN3D flow solver at Mach 1.45 to analyze the impact of each configuration on total pressure recovery, circumferential distortion, and radial distortion. Results fromsimulations of the baseline aircraft are compared with data acquired in the NASA Glenn Research Center’s 8- by 6-foot SupersonicWind Tunnel. A vortex generator configuration with vanes placed upstream of the inlet terminal shock was shown to significantly increase total pressure recovery and decrease circumferential distortion with no penalty to radial distortion levels. Inlet mass flow sweeps at Mach 1.45, 0.6, and 0.3 indicated no detrimental effects from the vanes at off-design conditions.

Vortex generators↗

A laboratory-scale compression feed screw for characterizing continuous feeding of dense granular materials

Compression feed screws are commonly used in biorefineries for the continuous feeding of biomass feedstock into reactors. Developing methods to assess the feasibility of feeding granular materials in a compression feed screw is critical for reducing solids handling issues during operation. A laboratory-scale compression feed screw has been built to measure critical process parameters of the feeding operation, namely the driving torque and the mass flow rate. The process parameters of two granular materials, microcrystalline cellulose Avicel PH-200 and milled corn stover are measured using the laboratory-scale feeder. The results show that a larger torque is required to feed corn stover than Avicel PH-200, even though the former consists of more compressible particles. Further, the device can capture real-time fluctuations in the process parameters during operation. Here, the laboratory-scale feeder can be used to compare the feeding of different granular materials and the measured parameters can be used to validate predictive models for a compression screw feeding process.

09 BIOMASS FUELS↗

Some Results Relevant to Statistical Closures for Compressible Turbulence

For weakly compressible turbulent fluctuations there exists a small parameter, the square of the fluctuating Mach number, that allows an investigation using a perturbative treatment. The consequences of such a perturbative analysis in three different subject areas are described: 1) initial conditions in direct numerical simulations, 2) an explanation for the oscillations seen in the compressible pressure in the direct numerical simulations of homogeneous shear, and 3) for turbulence closures accounting for the compressibility of velocity fluctuations. Initial conditions consistent with small turbulent Mach number asymptotics are constructed. The importance of consistent initial conditions in the direct numerical simulation of compressible turbulence is dramatically illustrated: spurious oscillations associated with inconsistent initial conditions are avoided, and the fluctuating dilatational field is some two orders of magnitude smaller for a compressible isotropic turbulence. For the isotropic decay it is shown that the choice of initial conditions can change the scaling law for the compressible dissipation. A two-time expansion of the Navier-Stokes equations is used to distinguish compressible acoustic and compressible advective modes. A simple conceptual model for weakly compressible turbulence - a forced linear oscillator is described. It is shown that the evolution equations for the compressible portions of turbulence can be understood as a forced wave equation with refraction. Acoustic modes of the flow can be amplified by refraction and are able to manifest themselves in large fluctuations of the compressible pressure.

Ristorcelli, J. R.↗

MODELLING OF ADDITIVE MANUFACTURING – COMPRESSION MOLDING PROCESS USING COMPUTATIONAL FLUID DYNAMICS

A computational fluid dynamics model has been developed to predict the behavior of a printed strands during a novel material extrusion additive manufacturing and compression molding process. While the traditional additive manufacturing process enables control over the fiber orientation within the part, it would also result in high void content. On the other hand, compression molding produces parts with low porosity levels at rapid processing cycle time but lacks control over the microstructure. The novel additive manufacturing – compression molding (AM-CM) integrating both these processes offers control over both the microstructure and porosity to manufacturing high performance composite parts. The numerical model developed here enables to analyze the effect of processing parameters on the behaviour of printed layer that is subsequently compressed and to determine the optimal printing parameters for high-performance composite part design.

Seta, Berin↗

Kinetic and temperature sensitivity properties of soil exoenzymes through the soil profile down to one-meter depth at a temperate coniferous forest (Blodgett, CA)

This dataset contains data on kinetic and temperature sensitivity parameters of the exoenzymes β-glucosidase (BG), leucine/leucyl aminopeptidase (LAP) and acid phosphatase (AP) across a soil profile down to 90 cm depth at Blodgett forest, CA, USA. These data were generated to determine if kinetic and thermal properties of microbial exoenzymes involved in organic matter decomposition varied with soil depth, following variation in soil properties and microbial communities, as part of the study: Alves et al. (2021). Kinetic Properties of Microbial Exoenzymes Vary with Soil Depth but Have Similar Temperature Sensitivities Through the Soil Profile. Frontiers in Microbiology 12:3618. https://doi.org/10.3389/fmicb.2021.735282. This research was performed within the framework of the TES Belowground Biogeochemistry SFA project, in particular association with a long-term field warming experiment of the whole soil profile at Blodgett forest. Samples for this work were collected from locations representative of the field experimental plots. Potential enzyme activity rates were measured using laboratory fluorometric assays with soils collected at 0-10, 10-20, 30-40, 50-60, 60-70 and 80-90 cm deep in biological triplicates (i.e., three soil cores collected at different representative locations). Assays with each soil were conducted over a gradient of eight substrate concentrations per enzyme, and incubated at 4, 10, 16, 25, 35 or 50°C. Enzyme Michaelis-Menten kinetics were modeled over the eight substrate concentrations at each temperature, and the temperature sensitivity of the kinetic parameters was modeled over the six temperatures using linear Arrhenius/Q10 and non-linear Macromolecular Rate Theory (MMRT) models. The dataset includes the fully processed enzyme activity rate data used to model Michaelis-Menten kinetics, calculated kinetic and temperature sensitivity parameters, and basic soil and microbial biomass chemistry for each sample. All data is provided for each individual biological replicate, and kinetic and temperature sensitivity parameters are also provided as means of the biological replicates. The dataset also includes all raw measurement data and code used to parse, combine and perform the analyses described by Alves et al. (2021). For file descriptions, see the file-level metadata files: “enzymes_dataProcessed_flmd.xlsx” (processed data); “enzymes_dataRaw_flmd.xlsx” (compressed raw data and metadata); and “enzymes_code_flmd.xlsx” (compressed code). The experimental design, list of parameters measured, soil and microbial biomass chemistry data, and means of biological replicates for kinetic and temperature sensitivity parameters are also provided as human-readable tables in file “enzymeTraits_design_results_tables.xlsx”.

54 ENVIRONMENTAL SCIENCES↗

Effect of cell compression on the performance and the structure of proton exchange membrane water electrolyzer (PEMWE) assembly

Here, in the field of water electrolysis, the proton exchange membrane water electrolyzer (PEMWE) is currently the most advanced technology for producing hydrogen without emitting CO 2 . Although PEMWE plants are already in operation, further research is needed to improve cell efficiency and reduce the use of rare materials, such as iridium oxide catalysts for the oxygen evolution reaction (OER). One of the main causes of performance loss in PEMWE is the relatively low electric conductivity of the porous transport layer (PTL) and of the anode catalyst layer, which results in ohmic losses and low catalyst utilization during high current density operation. The objective of this study is to investigate how optimization of the PTL and electrode interface can increase the cell performance. To this end, we tested different cell assemblies using fibrous and sintered PTLs, decreasing membrane thickness, reducing iridium loading, and inserting a microporous layer to increase contact surface area. Electrochemical characterization of each cell configuration was systematically performed at various compression levels as the pressure is a crucial parameter influencing the electrode/PTL contact area. In parallel, X-ray microcomputed tomography (micro-CT) was employed to investigate the effects of cell hydration and compression on the structure of PEMWE components. This study combining electrochemistry and micro-CT imaging presents how optimizing the electrode/PTL contact surface area, minimizes ohmic losses, and enables PEMWE operation with low iridium loading at high current densities.

Catalyst - PTL interface↗