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At least 541 records · Page 30

Image pattern recognition supporting interactive analysis and graphical visualization

Image Pattern Recognition attempts to infer properties of the world from image data. Such capabilities are crucial for making measurements from satellite or telescope images related to Earth and space science problems. Such measurements can be the required product itself, or the measurements can be used as input to a computer graphics system for visualization purposes. At present, the field of image pattern recognition lacks a unified scientific structure for developing and evaluating image pattern recognition applications. The overall goal of this project is to begin developing such a structure. This report summarizes results of a 3-year research effort in image pattern recognition addressing the following three principal aims: (1) to create a software foundation for the research and identify image pattern recognition problems in Earth and space science; (2) to develop image measurement operations based on Artificial Visual Systems; and (3) to develop multiscale image descriptions for use in interactive image analysis.

Coggins, James M.↗

Multiscale Chirping Modes Driven by Thermal Ions in a Plasma with Reactor-Relevant Ion Temperature

A thermal ion driven bursting instability with rapid frequency chirping, considered as an Alfv´enic ion temperature gradient mode, has been observed in plasmas having reactor-relevant temperature in the DIII-D tokamak. The modes are excited over a wide spatial range from macroscopic device size to micro-turbulence size and the perturbation energy propagates across multiple spatial scales. The radial mode structure is able to expand from local to global in ~ 0.1 ms and it causes magnetic topology changes in the plasma edge, which can lead to a minor disruption event. Since the mode is typically observed in the high ion temperature ≳ 10 keV and high-! plasma regime, the manifestation of the mode in future reactors should be studied with development of mitigation strategies, if needed. In conclusion, this is the first observation of destabilization of the Alfv´en continuum caused by the compressibility of ions with reactor-relevant ion temperature.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Challenges of conventional iterative all-atom and coarse-grained multiscale molecular dynamics

In this work, we evaluate the biomolecular dynamics behaviors when conventionally iterating between all-atom (AA) and coarse-grained (CG) molecular dynamics (MD) simulations over multiple cycles. We implemented the workflow to iterate between AA and CG in OpenMM, namely the iterative multiscale MD (iMMD) simulation workflow. In particular, we aim to identify practical applications for iterating between AA and CG simulations in a conventional manner without any constraints or model modifications. We evaluate the iMMD workflow on four representative systems, spanning folding of two soluble proteins and protein-protein as well as protein-lipid interactions of two membrane proteins. We observe that iteration between AA and CG representations could help the soluble proteins exit undesirable metastable states to fold, resulting from random protein structural distortions due to cycling. Consequently, the most reliable use of iterative AA and CG simulations appears to be to accelerating complex lipid mixing for membrane-bound protein systems rather than sampling protein conformational space. Our work explores the practical usages and limitations for iterative AA and CG simulations using readily available AA and CG force fields. The evaluated iMMD workflow in OpenMM is made available at https://github.com/lanl/iMMD.

59 BASIC BIOLOGICAL SCIENCES↗

Electron Energization and Mixing Observed by MMS in the Vicinity of an Electron Diffusion Region During Magnetopause Reconnection

Measurements from the Magnetospheric Multiscale (MMS) mission are reported to show distinct features of electron energization and mixing in the diffusion region of the terrestrial magnetopause reconnection. At the ion jet and magnetic field reversals, distribution functions exhibiting signatures of accelerated meandering electrons are observed at an electron out-of-plane flow peak. The meandering signatures manifested as triangular and crescent structures are established features of the electron diffusion region (EDR). Effects of meandering electrons on the electric field normal to the reconnection layer are detected. Parallel acceleration and mixing of the inflowing electrons with exhaust electrons shape the exhaust flow pattern. In the EDR vicinity, the measured distribution functions indicate that locally, the electron energization and mixing physics is captured by two-dimensional reconnection, yet to account for the simultaneous four-point measurements, translational invariant in the third dimension must be violated on the ion-skin-depth scale.

Chen, Li-Jen↗

Ion Pairing and Redissociaton in Low-Permittivity Electrolytes for Multivalent Battery Applications

Detailed speciation of electrolytes as a function of chemical system and concentration provides the foundation for understanding bulk transport as well as possible decomposition mechanisms. In particular, multivalent electrolytes have shown a strong coupling between anodic stability and solvation structure. Furthermore, solvents that are found to exhibit reasonable stability against alkaline-earth metals generally exhibit low permittivity, which typically increases the complexity of the electrolyte species. To improve our understanding of ionic population and associated transport in these important classes of electrolytes, the speciation of Mg(TFSI)2 in monoglyme and diglyme systems is studied via a multiscale thermodynamic model using first-principles calculations for ion association and molecular dynamics simulations for dielectric properties. The results are then compared to Raman and dielectric relaxation spectroscopies, which independently confirm the modeling insights. We find that the significant presence of free ions in the low-permittivity glymes in the concentration range from 0.02 to 0.6 M is well-explained by the low-permittivity redissociation hypothesis. Here, salt speciation is largely dictated by long-range electrostatics, which includes permittivity increases due to polar contact ion pairs. The present results suggest that other low-permittivity multivalent electrolytes may also reach high conductivities as a result of redissociation.

25 ENERGY STORAGE↗

Prediction of high strain polar phases in antiferroelectric PbZrO 3 from multiscale approach

PbZrO 3 is regarded as the first antiferroelectric and currently under intense reexamination. We propose a multiscale approach that combines classical and first principles density functional theory based simulations to explore polar phases in this material. Application of this approach to PbZrO 3 predicts three polar phases, none of which is the common $R3c$. The lowest energy polar phase - $Cc$ - is metastable at zero Kelvin but can be stabilized by application of electric field. Its structural and polarization response to the electric field is in good agreement with experimental data from the literature. The other two phases are $Ima2$ and $I4cm$ of orthorhombic and tetragonal symmetry, respectively, and predicted to stabilize at finite temperatures and under application of larger electric fields. These two phases exhibit very large strain which is of technological significance.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Recent Advances on Computational Modeling of Supported Single-Atom and Cluster Catalysts: Characterization, Catalyst–Support Interaction, and Active Site Heterogeneity

To satisfy the need for catalyst materials with high activity, selectivity, and stability for energy conversion, material design and discovery guided by theoretical insights are a necessity. In the past decades, the rise in theoretical investigations into the properties of catalyst materials, reaction mechanisms, and catalyst design principles has shed light on the catalysis field. Quantitative structure–activity relationships have been developed through incorporating spectroscopic simulations, electronic structure calculations, and reaction mechanistic studies. Here, in this review, we report the state-of-the-art computational approaches to catalyst materials characterization for supported single-atom and cluster catalysts utilizing spectroscopic simulations, i.e., XANES simulation, and material properties investigation via electronic-structure calculations. Furthermore, approaches regarding reaction mechanisms, focusing on active site heterogeneity, are also discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Grain2mesh: A Python and cubit mesh generator from unprocessed mesoscale images

Predicting bulk behavior from microscale features constitutes a key objective in multiscale modeling research, often involving numerical models composed of finite elements that capture the diversity of constituent phases, shapes, and orientations within the material. The Grain2mesh toolbox allows the user to input unprocessed mesoscopic images for automatic segmentation, pre-processing, quality control, and numerical mesh generation. The numerical mesh generation incorporates Cubit routines to generate robust multi-phase mesh structure for use in computational mechanics solvers. The python classes developed contain detailed documentation and examples to support standard usage and case-specific alternative options.

58 GEOSCIENCES↗

Extraction of Furfural and Furfural/5-Hydroxymethylfurfural from Mixed Lignocellulosic Biomass-Derived Feedstocks

We present a combined in silico and experimental study on the extraction of furfural and 5-hydroxymethylfurfural (HMF) in aqueous–organic biphasic systems. We predict the liquid–liquid equilibria and furfural/HMF partition coefficients of over 2200 water-organic biphasic systems using the multiscale COSMO-RS model and measure experimentally single-component (furfural) and mixture (furfural and HMF) partition coefficients at room and dehydration reaction-relevant temperatures in 28 solvents. We find the experimental data to be within a factor of 2 from the COSMO-RS predictions. Even though furfural and HMF have chemical similarity, the slight differences in molecular structure render the separation of furfural easier by the supply of more solvents of higher partition coefficient for extraction. We leverage this molecular difference and experimentally demonstrate that with an additional extraction step, using dichloromethane or toluene, we can selectively extract furfural from furfural-HMF mixtures, which can coexist in lignocellulosic biomass dehydration products, despite their partition coefficients being generally correlated. We complement solvent selection criteria for biphasic lignocellulosic biomass processes with a simple mass balance extraction model for determining volume ratios in multistage extraction. Lastly, the molecular nature of the preferential furfural extraction is rationalized using COSMO-RS σ-profile analysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Multiscale Analysis of Delamination of Carbon Fiber-Epoxy Laminates with Carbon Nanotubes

A multi-scale analysis is presented to parametrically describe the Mode I delamination of a carbon fiber/epoxy laminate. In the midplane of the laminate, carbon nanotubes are included for the purposes of selectively enhancing the fracture toughness of the laminate. To analyze carbon fiber epoxy carbon nanotube laminate, the multi-scale methodology presented here links a series of parameterizations taken at various length scales ranging from the atomistic through the micromechanical to the structural level. At the atomistic scale molecular dynamics simulations are performed in conjunction with an equivalent continuum approach to develop constitutive properties for representative volume elements of the molecular structure of components of the laminate. The molecular-level constitutive results are then used in the Mori-Tanaka micromechanics to develop bulk properties for the epoxy-carbon nanotube matrix system. In order to demonstrate a possible application of this multi-scale methodology, a double cantilever beam specimen is modeled. An existing analysis is employed which uses discrete springs to model the fiber bridging affect during delamination propagation. In the absence of empirical data or a damage mechanics model describing the effect of CNTs on fracture toughness, several tractions laws are postulated, linking CNT volume fraction to fiber bridging in a DCB specimen. Results from this demonstration are presented in terms of DCB specimen load-displacement responses.

Riddick, Jaret C.↗

Comparison of the Distribution of the In Situ Ring Current Density Based on Magnetic Field Observations From THEMIS, MMS and Cluster

Abstract We review and extend previous work on the ring current density distribution by applying the curlometer technique to multi‐spacecraft magnetic field data on different spatial scales, directly comparing the results of three space missions: Time History of Events and Macroscale Interactions during Substorms (THEMIS), The Magnetospheric Multiscale (MMS) and Cluster, that have so far accrued decades of data on a range of spatial separation scales. We suggest that the statistical results of Cluster data over two decades can illustrate well the overall form of the ring current (in the ring plane), but can underestimate the current density, while THEMIS (partially) and MMS are able to observe the detailed structure of the ring current and indeed show different behavior on some (smaller) spatial scales. These results suggest that, in addition to the local time and radial form, reported previously, the morphology of the ring current may also depend on magnetic latitude, as influenced by the tilt angle between the inner and outer magnetic fields.

Tan, X. [School of Space and Earth Sciences Beihan↗

Machine Learning for Joint Quality Control

The use of lightweight material combinations has been highly demanded in manufacturing automotive structures. However, making robust dissimilar material joints of such lightweight materials is still challenging. A significant barrier to achieving high-quality and repeatable joint performance is a deficient understanding of the relationship between the welding process, joint attributes, and joint performance. In this context, welding factors refer to material, equipment, environment, and process parameters, while joint features comprise specific microstructural attributes of the weld such as nugget size, heat affected zone (HAZ) topology, intermetallic layer thickness, and sheet thickness reduction. Joint performance is quantified in terms of strength (e.g., tensile shear, coach peel, cross-tension), weld size, and hardness, among other factors. While there have been many attempts to establish this process-structure-property relationship by developing a model derived from the associated physics and first principles, the complexity of the joining processes compounded by the complex interactions with different materials in an automotive assembly line environment, has hindered the usefulness of such attempts. The complexity is further exacerbated using different stacking materials, especially comprising dissimilar material combinations. In practice, the common approach has been the laborious process of creating welds, characterizing them, and then physically testing them through experimentation. With the emergence of artificial intelligence (AI) methods, an alternative pathway to eliciting the desired process-structure-property relationship at an accelerated pace is to use a data-driven approach by employing machine-learning (ML) techniques. This approach is benefitted by the availability of large streams of data, generated through years of research and testing by original equipment manufacturers, in the form of material, process, environmental, equipment, microstructural, and bulk-scale performance information from multimodal, multiscale sensors making measurements from laboratory-scale to production-scale processes. During Phase I efforts, which ended in fiscal year (FY) 2021, the Oak Ridge National Laboratory and Pacific Northwest National Laboratory (ORNL/PNNL) team demonstrated the effectiveness of different ML/AI frameworks in modeling complex relationships between resistance spot welding (RSW) process parameters, weld attributes, and joint properties using a subset of data from General Motors (GM). In FY 2022, the project team further refined and expanded their respective ML models to analyze additional welds with new weld stack-ups and materials to enhance the ML model predictive capability. ORNL extended its unified deep neural networks (DNN) ML training and prediction framework with new data streams of process parameters, and PNNL extended its model describing RSW process parameters’ associations with weld attributes. In FY 2023, the project team completed the development of the AI/ML architecture for analyzing aluminum/steel joints manufactured by GM via RSW and transitioned into the inline welding quality monitoring task for steel/steel RSW joints provided by GM.

36 MATERIALS SCIENCE↗

A mesoscale gravity wave event observed during CCOPE. III - Wave environment and probable source mechanisms

The multiscale environment of gravity wave events and the probable mechanisms of their origin are examined on the basis of observations taken during the Cooperative Convective Precipitation Experiment in extreme eastern Montana, during the period from 1200 UTC July 11, 1981, to 0500 UTC July 12. During this time, two distinct gravity wave episodes were diagnosed. The results of the analysis of the evolving structures in the subsynoptic-scale and mesoscale environments indicate that the observed mesoscale gravity waves were generated by geostrophic adjustment processes, with additional energy supplied through interaction with the critical level; their coherence was maintained through a ducting mechanism.

Koch, Steven E.↗

Complexity and Intermittent Turbulence in Space Plasmas

Sporadic and localized interactions of coherent structures arising from plasma resonances can be the origin of "complexity" of the coexistence of non- propagating spatiotemporal fluctuations and propagating modes in space plasmas. Numerical simulation results are presented to demonstrate the intermittent character of the non-propagating fluctuations. The technique of the dynamic renormalization-group is introduced and applied to the study of scale invariance of such type of multiscale fluctuations. We also demonstrate that the particle interactions with the intermittent turbulence can lead to the efficient energization of the plasma populations. An example related to the ion acceleration processes in the auroral zone is provided.

Chang, Tom↗

New geomorphic data on the active Taiwan orogen: A multisource approach

A multisource and multiscale approach of Taiwan morphotectonics combines different complementary geomorphic analyses based on a new elevation model (DEM), side-looking airborne radar (SLAR), and satellite (SPOT) imagery, aerial photographs, and control from independent field data. This analysis enables us not only to present an integrated geomorphic description of the Taiwan orogen but also to highlight some new geodynamic aspects. Well-known, major geological structures such as the Longitudinal Valley, Lishan, Pingtung, and the Foothills fault zones are of course clearly recognized, but numerous, previously unrecognized structures appear distributed within different regions of Taiwan. For instance, transfer fault zones within the Western Foothills and the Central Range are identified based on analyses of lineaments and general morphology. In many cases, the existence of geomorphic features identified in general images is supported by the results of geological field analyses carried out independently. In turn, the field analyses of structures and mechanisms at some sites provide a key for interpreting similar geomorphic featues in other areas. Examples are the conjugate pattern of strike-slip faults within the Central Range and the oblique fold-and-thrust pattern of the Coastal Range. Furthermore, neotectonic and morphological analyses (drainage and erosional surfaces) has been combined in order to obtain a more comprehensive description and interpretation of neotectonic features in Taiwan, such as for the Longitudinal Valley Fault. Next, at a more general scale, numerical processing of digital elevation models, resulting in average topography, summit level or base level maps, allows identification of major features related to the dynamics of uplift and erosion and estimates of erosion balance. Finally, a preliminary morphotectonic sketch map of Taiwan, combining information from all the sources listed above, is presented.

Deffontaines, B.↗

Elucidating and Mitigating High-Voltage Degradation Cascades in Cobalt-Free LiNiO 2 Lithium-Ion Battery Cathodes

LiNiO 2 (LNO) is a promising cathode material for next-generation Li-ion batteries due to its exceptionally high capacity and cobalt-free composition that enables more sustainable and ethical large-scale manufacturing. However, its poor cycle life at high operating voltages over 4.1 V impedes its practical use, thus motivating efforts to elucidate and mitigate LiNiO 2 degradation mechanisms at high states of charge. Here, a multiscale exploration of high-voltage degradation cascades associated with oxygen stacking chemistry in cobalt-free LiNiO 2 , is presented. In this work, lattice oxygen loss is found to play a critical role in the local O3–O1 stacking transition at high states of charge, which subsequently leads to Ni-ion migration and irreversible stacking faults during cycling. This undesirable atomic-scale structural evolution accelerates microscale electrochemical creep, cracking, and even bending of layers, ultimately resulting in macroscopic mechanical degradation of LNO particles. By employing a graphene-based hermetic surface coating, oxygen loss is attenuated in LNO at high states of charge, which suppresses the initiation of the degradation cascade and thus substantially improves the high-voltage capacity retention of LNO. Overall, this study provides mechanistic insight into the high-voltage degradation of LNO, which will inform ongoing efforts to employ cobalt-free cathodes in Li-ion battery technology.

25 ENERGY STORAGE↗

Development of a One-Domain Volume-Averaged Navier–Stokes Solver

The interaction between a high-enthalpy flow and a thermal protection material is inherently multiscale and multiphysics. In conventional aerothermal analyses, the external flow and material response are generally modeled using separate computational domains coupled through boundary conditions at the material surface. Although this approach has supported many practical applications, it requires assumptions about the location and behavior of the interface and may become difficult to apply when material decomposition, internal reactions, and surface recession substantially alter the porous structure. This report presents the development of a one-domain formulation in which the free-fluid and porous-material regions are represented within a single computational domain. The formulation is based on the volume-averaged Navier–Stokes (VANS) equations, derived from the governing equations for reacting, compressible flow and condensed material. Volume averaging transfers the influence of the unresolved material microstructure to the macroscale equations through effective transport properties, interfacial source terms, and dispersion fluxes. Particular attention is given to regions in which porosity and permeability vary rapidly, including the diffuse transition between a porous material and the surrounding fluid. The resulting equations are implemented in the Porous-material Analysis Toolbox based on OpenFOAM (PATO). The report describes the pressure–velocity coupling strategy used by the solver, examines spatial filtering techniques for deriving effective properties, and evaluates the influence of a smoothly varying interface permeability. Numerical demonstrations include canonical porous-flow configurations, a flow-tube configuration representative of FiberForm® permeability experiments, and the oxidation of a porous carbon material. The purpose of this work is to establish a mathematical and computational foundation for a unified treatment of flow and thermal protection material response. The present formulation is intended to support the progressive inclusion of additional physical processes, including multicomponent transport, finite-rate gas–surface chemistry, pyrolysis, internal oxidation, and material recession. It also provides a framework for connecting pore-scale simulations and microstructural characterization with macroscale aerothermal-response calculations. This report is intended for researchers and engineers working in computational fluid dynamics, porous-media transport, material response, and thermal protection system modeling. It documents both the theoretical development and the initial numerical assessment of the one-domain approach, while identifying the closure of effective and dispersion terms as an important subject for continued investigation.

Ablation↗

Multiscale modeling of shear banding in metallic glasses (Final report)

Metallic glasses (MGs) possess remarkably high strength but suffer from minimal tensile ductility due to the formation of catastrophic shear bands. The goal of this research project is to develop an understanding of the microstructures and deformation mechanisms that control shear banding in MGs, which will enable the development of MGs with enhanced plasticity. Two scientific objectives have been pursued. (1) Understand the underlying mechanisms of shear banding phenomena in presence of nanoscale heterogeneities in MGs. (2) Understand the evolution of MG heterogenous structure upon thermomechanical stimuli for plasticity enhancement through controlling and distributing multiple shear bands.

36 MATERIALS SCIENCE↗