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At least 829 records · Page 46

Twenty-Five Years of Background-Oriented Schlieren: Advances and Novel Applications

Since its introduction in the year 2000, background-oriented schlieren (BOS) has become acornerstone technique for visualizing variable-density flows. In this review, we provide a rigorousexamination of the optical principles underpinning BOS and related refractive-index-basedtechniques, complemented by an appendix linking schlieren imaging to Maxwell’s equations.The core sections delve into the practical aspects of BOS, with detailed discussions on imageprocessing algorithms and critical considerations for experimental setups. We then explorerecent advancements and innovations, including extensions of BOS with tomography, dataassimilation, and event-based imaging. Finally, we present notable applications of BOS inchallenging and unconventional environments, showcasing the method’s versatility and offerinspiration for future research directions.

Background-Oriented Schlieren↗

A high fidelity and user-friendly equation-oriented optimization model for carbon capture using a novel water-lean solvent

Research Triangle Institute (RTI) International and SLB have developed a novel water-lean solvent technology for carbon capture, demonstrating low specific reboiler duty (SRD) values at capture rates exceeding 90%. At the Technology Centre Mongstad (TCM) pilot plant, the technology achieved an SRD of 2.55 GJ/t-CO2 at 95% capture, utilizing an intercooler and a 5°C temperature approach in the lean/rich solvent cross exchanger. To meet varying carbon capture targets for Front End Engineering and Design (FEED) studies and to enable real-time optimization and advanced process control, an efficient optimization model is required. This model needs to minimize energy demand for a given capture rate and determine optimal operating parameters in response to fluctuating flue gas conditions. While an existing Aspen Plus simulation model, developed by RTI and SLB, accurately matches TCM plant data, its sequential modular (SM) strategy is too slow for real-time applications due to recycle streams and tight heat integration inherent in solvent-based carbon capture processes. Although an equation-oriented (EO) modeling strategy is more suitable for optimizing these processes, its adoption has been limited by several factors: feature limitations in Aspen Plus EO mode (e.g., lack of balance block support), a less user-friendly interface for variable identification and loop solving, complex troubleshooting of convergence issues, and the necessity for accurate initial values.

carbon capture↗

Multimodal Characterization of Crystal Structure and Formation in Rubrene Thin Films Reveals Erasure of Orientational Discontinuities

Abstract Multimodal multiscale characterization provide opportunities to study organic semiconducting thin films with multiple length scales, across multiple platforms, to elucidate crystallization mechanisms of the various microstructures that impact functionality. With polarized scanning transmission X‐ray and 4D‐scanning transmission electron microscopy, hybrid crystalline structures in rubrene thin films in which large crystalline domains surround a common nucleus and transition to a spherulite morphology at larger radii is observed. These high‐resolution techniques reveal how azimuthal orientational discontinuities at smaller radii are erased as spherulite morphology takes hold. In situ crystallization in the films with optical microscopy is also captured, discovering the importance of considering the initial temperature increase of a film during thermal annealing over the crystallization timescale. This kinetic information of the radial crystallization rate and of corresponding film heating kinetics is used to estimate the temperature at which the larger crystalline regions transition into a spherulite. By combining the results obtained from the different characterization modes, it is learned that thermal conditions can sensitively affect the crystallization of rubrene and other organic thin films. The observations suggest opportunities for more complex temperature‐dependent processing to maximize hybrid structures’ functionality in organic thin films and demonstrate that multimodal studies deepen the understanding of structure‐function dynamics.

Tan, Jenna A.↗

Atomistic Mechanisms of the Crystallographic Orientation‐Dependent Cu 1.8 S Conductive Channel Formation in Cu 2 S‐Based Memristors

Achieving multiple types of resistive switching in a single material with controlled ionic motion is a key challenge in neuromorphic computing, traditionally addressed by combining materials with distinct switching behaviors. Here, Cu 2-x S is identified as a promising candidate to overcome this limitation due to its hierarchical phase transitions. Using in situ biasing experiments, reversible and non-reversible phase transitions (and resistive switching) are demonstrated in γ-Cu 2 S by controlling the compliance current. The formation of parallel high-digenite Cu 1.8 S channels, orientated along the γ-Cu 2 S [201] crystallographic direction, drives the nonvolatile resistive switching. These channels emerge via an intermediate δ-Cu 2 S phase and are stabilized at room temperature by residual strains, alongside β-Cu 2 S phase. In conclusion, the work clarifies the complex, electrically triggered phase transformations in γ-Cu 2 S, and highlights the potential of Cu 2-x S as a versatile material for neuromorphic computing.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Scan‐Path‐ and Initial‐State‐Dependent Superdomain Switching in (111)‐Oriented PZT

Polarization switching in ferroelectric materials arises from the collective evolution of complex domain hierarchies, yet deterministic control over these processes remains challenging. Here, we investigate scan-path- and initial-state-dependent switching in epitaxial (111)-oriented PbZr 0.2 Ti 0.8 O 3 thin films using automated AFM-based writing combined with quantitative 3D piezoresponse force microscopy. We show that the scan trajectory acts as an experimentally accessible control parameter for superdomain formation. Box-in-box raster scans reproducibly stabilize ordered stripe superdomains with a reduced subset of symmetry-allowed variants, whereas spiral trajectories generate frustrated mixed-variant states with a broader distribution of final microstructures. Automated pulsing experiments further show that the local superdomain configuration at the nucleation site strongly influences the final written morphology. Phase-field modeling qualitatively reproduces the contrast between representative initial-state geometries and supports the role of compatibility constraints among competing ferroelastic pathways. These findings establish scan-path and initial-state engineering as practical handles to program ferroic order in hierarchical ferroelectric domain structures.

Vasudevan, Rama K. [Oak Ridge National Laboratory ↗

Application of an equation‐oriented framework to formulate and estimate parameters of chemical looping reaction models

Abstract Accurate, predictive reaction models are critical for the design and optimization of chemical looping combustion (CLC) reactors. The formulation and estimation of kinetic parameters for these reaction models using a first‐principles equation‐oriented (EO) approach is particularly beneficial as large amounts of experimental data spanning process‐relevant conditions can be used to estimate parameters in a computationally tractable way. This work demonstrates the application of a novel EO framework to develop reduction reaction kinetic models of an iron‐based CLC oxygen carrier (OC). An optimization problem is formulated to estimate kinetic parameters that provide the best fit to the experimental data. The model predicts the state of the OC with mean square error values of 2.5%–4.4% across the full range of validation data, including multiple reduction cycles.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A complementarity-based vapor-liquid equilibrium formulation for equation-oriented simulation and optimization

Vapor-Liquid Equilibrium (VLE) is a cornerstone of computer aided process engineering (CAPE). Embedded within process system models, VLE calculations are inherently procedural with non-smooth behavior that frequently require discrete decisions. Traditionally, these features resist the incorporation of VLE within efficient, large-scale equation-oriented (EO) process simulation and optimization strategies. On the other hand, recent reformulation of VLE models through the incorporation of complementarity constraints has broadened its scope to deal seamlessly with phase transitions and even supercritical excursions in process simulation and optimization. In this study, we extend these VLE complementarity models to EO frameworks where procedural thermodynamic property libraries are still required. Here, we develop an efficient, non-intrusive, and intuitive “square-flash” equation system that has been implemented within the IDAES Integrated Platform (IDAES-IP). Further, the effectiveness of this modular approach is demonstrated on case studies for non-ideal flash calculations and distillation optimization with disappearing phases and supercritical transitions.

97 MATHEMATICS AND COMPUTING↗

Conformational analysis of diols: Role of the linker on the relative orientation of hydroxyl groups

The conformational flexibility of three covalently linked alcohol dimers, composed of xanthenol units and diphenyl ether (DPE(OH) 2 ), 9,9-dimethylxanthene (XAN(OH) 2 ), or biphenyl (BP(OH) 2 ) linkers was studied. The relative orientation of the two alcohol units (In-In, In-Out, and Out-Out conformers) in the model compounds was investigated using NMR spectroscopy, X-ray crystallography, and density functional theory (DFT) calculations. Diols containing rigid linkers, such as XAN(OH) 2 and BP(OH) 2 , favor the formation of an In-In conformer in solution, and the interconversion between different conformers was slow on the NMR timescale. Interestingly, XAN(OH) 2 adopted an In-Out conformation in the crystalline solid state, possibly due to additional intermolecular interactions. More flexible DPE(OH) 2 was found to freely interconvert on the NMR timescale. This study provides important structural information that can be utilized in catalysis, metal-ligation, and other applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Coconut oil derived five‐component synthetic oviposition deterrent for oriental fruit fly, Bactrocera dorsalis

Abstract BACKGROUND Bactrocera dorsalis, oriental fruit fly (OFF), is one of the most destructive agricultural pests. Although bait sprays can effectively control OFF,resistance development has been a concern. We evaluated the oviposition deterrent activity of coconut free fatty acids (CFFA), a mixture of eight coconut oil‐derived fatty acids known to repel hematophagous insects and deter their feeding and oviposition, against OFF females. RESULTS In laboratory 72‐h two‐choice assays using guava‐juice infused‐agar as an oviposition substrate, CFFA deterred OFF oviposition in a dose‐dependent manner with the greatest reduction of 87% at 20 mg dose compared to the control. When the eight CFFA components were tested individually, four compounds (caprylic, capric, oleic, and linoleic acids) significantly reduced OFF oviposition (‘negative‐compounds’), two (lauric and myristic acids) had no effect (‘neutral‐compounds’), and two (palmitic and stearic acids) stimulated OFF oviposition (‘positive‐compounds’). In two‐choice tests, the ‘negative‐compounds’ blend failed to elicit the same level of oviposition reduction as CFFA at equivalent concentrations found in CFFA. Adding the two ‘neutral‐compounds’ recovered the oviposition deterrence similar to CFFA. Subsequent subtraction tests showed that four ‘negative‐compounds’ plus lauric acid was as effective as CFFA in reducing OFF oviposition in guava‐juice agar. This five‐component key‐deterrent blend also reduced OFF oviposition by 95 and 72% on papaya and tomato fruit, respectively. CONCLUSION CFFA acts as an oviposition deterrent for OFF. Given that CFFA compounds are generally regarded as safe for humans and the environment, CFFA and its bioactive components have potential use in behavioral control strategies against OFF. © 2023 Society of Chemical Industry. This article has been contributed to by U.S. Government employees and their work is in the public domain in the USA.

Agriculture↗

Effects of Surface Orientation and Termination Plane on Glass‐to‐Crystal Transformation of Lithium Disilicate by Molecular Dynamics Simulations

Glass‐to‐crystal transformation of lithium disilicate is studied using molecular dynamics simulations using an effective partial charge potential. The structural evolution of the interface between glassy and crystalline lithium disilicate is analyzed to simulate crystallization of glass on pre‐existing crystal seeds. Besides previously used atomic number density, the distribution of Q n species (Si tetrahedra with n bridging oxygen) is shown to be an effective parameter for following this transformation quantitatively. The early stages of crystal growth are significantly affected by the orientation and termination of the surface of adjacent crystal, as indicated by calculated atomic density, partial ordering, atomic segregation, and an increase in Q 3 concentration. In particular, under‐coordinated Si within the outer crystal layer is found to be most effective in transforming the amorphous structure toward crystallinity. The increase in Q 3 in the glass close to interface region most clearly shows the initial stage of lithium disilicate crystal growth.

Sun, Wei↗

Identifying build orientation of 3D-printed materials using convolutional neural networks

The advent of additive manufacturing (AM) processes brought with it intense research into various materials and manufacturing processes. At the same time, the need for validation of material properties, as well as study and forecasting of aging, has arisen. Modern imaging techniques, like X-ray computed tomography (XCT), are a convenient vehicle for such studies; however, the large datasets they produce require novel analysis techniques to efficiently extract critical information. Here, we present our work on developing a 3D extension of the ResNet architecture to distinguish between two build orientations of tensile bars produced by AM. Using only information from XCT, our method achieves a 99.3% correct classification at a misidentification of 1%.

36 MATERIALS SCIENCE↗

Quantized Grain Boundary States Promote Nanoparticle Alignment During Imperfect Oriented Attachment

Oriented attachment (OA) has become a well-recognized mechanism for the growth of metal, ceramic, and biomineral crystals. While many computational and experimental studies of OA have shown that particles can attach with some misorientation then rotate to remove adjoining grain boundaries, the underlying atomistic pathways for this “Imperfect OA” process remain the subject of debate. In this paper, molecular dynamics and in situ TEM were used to probe the crystallographic evolution of up to 30 gold and copper nanoparticles during aggregation. It was found that Imperfect OA occurs because (1) grain boundaries become quantized when their size is comparable to the separation between constituent dislocations and (2) kinetic barriers associated with the glide of grain boundary dislocations are small. In support of these findings, TEM experiments show the formation of a single crystal aggregate after annealing 9 initially misoriented, agglomerated particles with evidence of dislocation slip and twin formation during particle/grain alignment. These observations motivate future work on assembled nanocrystals with tailored defects and call for a revision of Read-Shockley models for grain boundary energies in nanocrystalline materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A Comparison of Solid Electrolyte Interphase Formation and Evolution on Highly Oriented Pyrolytic and Disordered Graphite Negative Electrodes in Lithium–Ion Batteries

The presence and stability of solid electrolyte interphase (SEI) on graphitic electrodes is vital to the performance of lithium-ion batteries (LIBs). However, the formation and evolution of SEI remain the least understood area in LIBs due to its dynamic nature, complexity in chemical composition, heterogeneity in morphology, as well as lack of reliable in situ/operando techniques for accurate characterization. In addition, chemical composition and morphology of SEI are not only affected by the choice of electrolyte, but also by the nature of the electrode surface. While introduction of defects into graphitic electrodes has promoted their electrochemical properties, how such structural defects influence SEI formation and evolution remains an open question. In this work, utilizing nondestructive operando electrochemical atomic force microscopy (EChem-AFM) the dynamic SEI formation and evolution on a pair of representative graphitic materials with and without defects, namely, highly oriented pyrolytic and disordered graphite electrodes, are systematically monitored and compared. Complementary to the characterization of SEI topographical and mechanical changes during electrochemical cycling by EChem-AFM, chemical analysis and theoretical calculations are conducted to provide mechanistic insights underlying SEI formation and evolution. The results provide guidance to engineer functional SEIs through design of carbon materials with defects for LIBs and beyond.

25 ENERGY STORAGE↗

Automatic Digitization and Orientation of Scanned Mesh Data for Floor Plan and 3D Model Generation

This paper describes a novel approach for generating accurate floor plans and 3D models of building interiors using scanned mesh data. Unlike previous methods, which begin with a high resolution point cloud from a laser range-finder, our approach begins with triangle mesh data, as from a Microsoft HoloLens. It generates two types of floor plans, a “pen-and-ink” style that preserves details and a drafting-style that reduces clutter. It processes the 3D model for use in applications by aligning it with coordinate axes, annotating important objects, dividing it into stories, and removing the ceiling. Its performance is evaluated on commercial and residential buildings, with experiments to assess quality and dimensional accuracy. Our approach demonstrates promising potential for automatic digitization and orientation of scanned mesh data, enabling floor plan and 3D model generation in various applications such as navigation, interior design, furniture placement, facilities management, building construction, and HVAC design.

Sharma, Ritesh↗

Orientation reversal and the Chern-Simons natural boundary

We show that the fundamental property of preservation of relations, underlying resurgent analysis, provides a new perspective on crossing a natural boundary, an important general problem in theoretical and mathematical physics. This reveals a deeper rigidity aspect of resurgence in a quantum field theory path integral. The physical context here is the non-perturbative completion of complex Chern-Simons theory that associates to a 3-manifold a collection of q-series invariants labeled by Spinc structures, for which crossing the natural boundary corresponds to orientation reversal of the 3-manifold. Our new resurgent perspective leads to a practical numerical algorithm that generates q-series which are dual to unary q-series composed of false theta functions. Until recently, these duals were only known in a limited number of cases, essentially based on Ramanujan’s mock theta functions, and the common belief was that the duals might not even exist in the general case. Resurgence analysis identifies as primary objects Mordell integrals: up to changes of variables, they are Laplace transforms of resurgent functions. Their unique Borel summed transseries decomposition on either side of the Stokes line is simply the unique decomposition into real and imaginary parts. In turn, the latter are combinations of unary q-series in terms of q and its modular counterpart $\overset{\sim }{q}$ , and are resurgent by construction. The Mordell integral is analytic across the natural boundary of the q and $\overset{\sim }{q}$ series, and uniqueness of a similar decomposition which preserves algebraic relations on the other side of the boundary defines the unique boundary crossing of the q series. We demonstrate that this continuation can be efficiently implemented numerically. In the cases where unique mock modular identities are known, they are found by this numerical procedure, but the procedure can go well beyond the known list of identities. A particularly interesting feature of the resurgent approach is that it reveals new aspects, and is very different from other known approaches based on indefinite theta series, Appell-Lerch sums, and representation theory of logarithmic vertex operator algebras.

Chern-Simons theories↗

Dot tracking methodology for background-oriented schlieren (BOS)

We propose here a dot tracking methodology for processing background-oriented schlieren (BOS) images. The technique improves the accuracy, precision and spatial resolution compared to conventional cross-correlation algorithms. Our methodology utilizes the prior information about the dot pattern such as the location, size and number of dots to provide near 100% yield even for high dot densities (20 dots/32 × 32 pixels) and is robust to image noise. Furthermore, we propose an improvement to the displacement estimation step in the tracking process, especially for noisy images, using a “correlation correction”, whereby we combine the spatial resolution benefit of the tracking method and the smoothing property of the correlation method to increase the dynamic range of the overall measurement process. We evaluate the performance of the method with synthetic BOS images of buoyancy-driven turbulence rendered using ray-tracing simulations, and experimental images of flow in the exit plane of a converging–diverging nozzle. The results show that the improved spatial resolution results in a better accuracy of the tracking method compared to correlation-based methods in regions with sharp displacement gradients, and the correlation correction step reduces the noise floor of the measurement, resulting in a fourfold improvement in the dynamic range.

42 ENGINEERING↗

Uncertainty amplification due to density/refractive index gradients in background-oriented schlieren experiments

Here, we theoretically analyze the effect of density/refractive index gradients on the measurement precision of background-oriented schlieren (BOS) experiments by deriving the Cramer–Rao lower bound (CRLB) for the 2D centroid estimation process. A model is derived for the diffraction limited image of a dot viewed through a medium containing density gradients that includes the effect of the experimental parameters such as the magnification and f-number. It is shown using the model that nonlinearities in the density gradient field lead to blurring of the dot image. This blurring amplifies the effect of image noise on the centroid estimation process, leading to an increase in the CRLB and a decrease in the measurement precision. The ratio of position uncertainties of a dot in the reference and gradient images is shown to be a function of the ratio of the dot diameters and dot intensities. We termed this parameter the amplification ratio (A F ), and a methodology for reporting position uncertainties in tracking-based BOS measurements is proposed. The theoretical predictions of the dot position estimation variance from the CRLB are compared to ray tracing simulations, and agreement is obtained. The uncertainty amplification is also demonstrated on experimental BOS images of flow induced by a spark discharge, where it is seen that regions of high amplification ratio correspond to regions of density gradients. This analysis elucidates the dependence of the position uncertainty on density and refractive index gradient-induced distortion parameters, provides a methodology for accounting its effect on uncertainty quantification and provides a framework for optimizing experiment design.

42 ENGINEERING↗

Uncertainty-based weighted least squares density integration for background-oriented schlieren

We propose an improved density integration methodology for Background-Oriented Schlieren (BOS) measurements that overcomes the noise sensitivity of the commonly used Poisson solver. Here, the method employs a weighted least-squares (WLS) optimization of the 2D integration of the density gradient field by solving an over-determined system of equations. Weights are assigned to the grid points based on density gradient uncertainties to ensure that a less reliable measurement point has less effect on the integration procedure. Synthetic image analysis with a Gaussian density field shows that WLS constrains the propagation of random error and reduces it by 80% in comparison to Poisson for the highest noise level. Using WLS with experimental BOS measurements of flow induced by a spark plasma discharge shows a 30% reduction in density uncertainty in comparison to Poisson, thereby increasing the overall precision of the BOS density measurements.

42 ENGINEERING↗