arXiv subjects

Orkun Furat

Publications and source records attributed to Orkun Furat.

At least 19 recordsLinked to original sources

arXiv2026

Statistical analysis of virion-cell interactions mediated by peptide nanofibrils and peptide amphiphiles using STEM tomography

Peptide nanofibrils (PNFs) and peptide amphiphiles (PAs) are promising tools for enhancing viral transduction and gene transfer. However, quantitative insight into how their supramolecular architecture governs virion-cell interactions is limited. Here, we introduce a framework for the acquisition, processing, and statistical analysis of scanning transmission electron microscopy (STEM) tomograms to objectively quantify peptide-virion-cell interactions. Using four transduction-enhancing peptides (D4, Vectofusin-1, palmitic acid-PA (pal-PA), and eicosapentaenoic-PA (eic-PA)), peptide aggregate morphology, interfacial contact areas, and the spatial organization of virions with respect to peptides and cells were analyzed using advanced geometric descriptors. All peptides efficiently captured virions, resulting in few free virions, but they differ in how strictly virions were spatially confined near the cell surface. These differences reflect alternative spatial organization strategies, which are likely crucial factors influencing transduction-enhancing efficacy. Our approach provides a novel, generalizable method to evaluate infection-enhancing nanomaterials and guides the rational design of next-generation peptide assemblies for therapeutic viral delivery.

physics.bio-ph↗

arXiv2026

Virtual materials testing of ASSB cathodes combining AI-based stochastic 3D modeling and numerical simulations

The performance of all-solid-state battery (ASSB) cathodes strongly depends on their microstructure. Optimizing the cathode morphology can therefore enhance effective macroscopic properties such as ionic and electronic conductivity. The search for optimized microstructures can be facilitated by virtual materials testing: By integrating image analysis and stochastic microstructure modeling to generate a wide range of realistic 3D microstructures and evaluate their effective macroscopic properties by means of numerical simulations, thereby reducing the need for extensive physical experiments. This approach allows for the investigation of structure-property relationships through parametric regression models that incorporate relevant geometrical descriptors of microstructures such as volume fractions, mean geodesic tortuosities, specific surface areas, and constrictivities. By linking these geometrical descriptors to macroscopic properties, virtual materials testing provides quantitative insight into how microstructure influences material performance. In the present paper, this framework is applied for ASSB cathodes. In addition, by systematically varying model parameters, a broad range of 3D microstructures can be generated, which remain close to the original cathode morphology while inducing targeted changes in selected geometrical descriptors. The resulting database enables the calibration of regression models whose predictive performance is assessed by comparing predicted and simulated effective properties such as the ionic and electronic conductivity, thereby quantifying how accurately combinations of geometrical descriptors can explain and predict variations in effective macroscopic properties.

cond-mat.mtrl-sci↗

arXiv2025

Physics-informed Neural Operators for Predicting 3D Electromagnetic Fields Transformed by Metasurfaces

Metasurfaces, typically realized as arrays of nanopillars, transform electromagnetic (EM) fields depending on their geometry and spatial arrangement. For solving the inverse problem of designing new metasurfaces that transform EM fields in a desirable manner, it is often necessary to explore large design spaces through full-wave simulations that can be computationally demanding. In this work, we demonstrate that neural operators, which are artificial neural network architectures designed to learn operators between function spaces, can effectively approximate the differential operators underlying Maxwell's equations, enabling their use as fast and accurate 3D surrogate models that can predict 3D EM fields transformed by metasurfaces. To calibrate neural operators, we generate synthetic training data consisting of 3D metasurface geometries together with their associated 3D EM fields obtained by numerically solving Maxwell's equations. Using the generated synthetic data, we train physics-informed neural operators to minimize physical inconsistencies of predicted EM fields by incorporating residuals that capture deviations from Maxwell's equations. We observe that a training dataset consisting of fewer than 5000 examples already suffices to achieve reasonable results. In particular, our experiments show that the resulting 3D surrogate model achieves high predictive performance across a wide range of metasurface geometries, including types of structures not encountered during training. Notably, it predicts diffraction efficiencies with relative errors of 3.9 % and provides a 67-fold speedup compared to conventional 3D simulations. Overall, once trained, our 3D surrogate model can rapidly predict EM fields for previously unseen metasurface geometries, which can facilitate efficient gradient-based design of nanostructured materials for EM wave control.

physics.optics↗

arXiv2025

Fitting Generalized Power Diagrams to 3D Image Data: A Prerequisite for Virtual Materials Testing

This paper reviews algorithmic and modeling approaches for fitting generalized power diagrams to three-dimensional image data, a key step in virtual materials testing (VMT). Beyond their practical relevance to materials science, these tessellation models connect to several active areas of applied mathematics, including optimization, computational geometry, stochastic modeling, and optimal transport. Their formulation combines concepts from convex analysis and geometric clustering, offering a rich interplay between theory and computation. We survey recent applications and quantitatively compare algorithmic strategies for fitting Voronoi diagrams, power diagrams, and generalized balanced power diagrams (GBPDs), including linear and nonlinear programming, stochastic optimization via the cross-entropy method, and gradient-based approaches. Comparative results on real datasets illustrate trade-offs between algorithmic complexity and model accuracy.

cs.CV↗

arXiv2025

Quantitative characterization of hydrophobic agglomeration at different mixing intensities using a copula-based probabilistic modeling approach

The agglomeration of small poorly wetted alumina particles in a stirred tank is investigated. For different experimental conditions, two bivariate probability densities for the area-equivalent diameter and aspect ratio of primary particles and agglomerates, respectively, are determined, using 2D image data from an inline camera system. Throughout each experiment, these densities do not change since the geometries of primary particles are unaffected by the experimental conditions, while large agglomerates fragment into multiple smaller ones, which results in an equilibrium state regarding the distribution of agglomerate descriptors. Mixtures of these densities are used to model the contents of the stirred tank at each time step of the experiments. Analytical functions, whose parameters characterize the agglomeration dynamics, are fitted to the time-dependent weights of these mixtures. This enables a quantitative comparison of agglomeration processes, highlighting the impact of mixing intensity on the joint distribution of agglomerate descriptors.

cond-mat.soft↗

arXiv2025

Statistical learning of structure-property relationships for transport in porous media, using hybrid AI modeling

The 3D microstructure of porous media, such as electrodes in lithium-ion batteries or fiber-based materials, significantly impacts the resulting macroscopic properties, including effective diffusivity or permeability. Consequently, quantitative structure-property relationships, which link structural descriptors of 3D microstructures such as porosity or geodesic tortuosity to effective transport properties, are crucial for further optimizing the performance of porous media. To overcome the limitations of 3D imaging, parametric stochastic 3D microstructure modeling is a powerful tool to generate many virtual but realistic structures at the cost of computer simulations. The present paper uses 90,000 virtually generated 3D microstructures of porous media derived from literature by systematically varying parameters of stochastic 3D microstructure models. Previously, this data set has been used to establish quantitative microstructure-property relationships. The present paper extends these findings by applying a hybrid AI framework to this data set. More precisely, symbolic regression, powered by deep neural networks, genetic algorithms, and graph attention networks, is used to derive precise and robust analytical equations. These equations model the relationships between structural descriptors and effective transport properties without requiring manual specification of the underlying functional relationship. By integrating AI with traditional computational methods, the hybrid AI framework not only generates predictive equations but also enhances conventional modeling approaches by capturing relationships influenced by specific microstructural features traditionally underrepresented. Thus, this paper significantly advances the predictive modeling capabilities in materials science, offering vital insights for designing and optimizing new materials with tailored transport properties.

cond-mat.mtrl-sci↗

arXiv2025

Stochastic modeling of particle structures in spray fluidized bed agglomeration using methods from machine learning

Agglomeration is an industrially relevant process for the production of bulk materials in which the product properties depend on the morphology of the agglomerates, e.g., on the distribution of size and shape descriptors. Thus, accurate characterization and control of agglomerate morphologies is essential to ensure high and consistent product quality. This paper presents a pipeline for image-based inline agglomerate characterization and prediction of their time-dependent multivariate morphology distributions within a spray fluidized bed process with transparent glass beads as primary particles. The framework classifies observed objects in image data into three distinct morphological classes--primary particles, chain-like agglomerates and raspberry-like agglomerates--using various size and shape descriptors. To this end, a fast and robust random forest classifier is trained. Additionally, the fraction of primary particles belonging to each of these classes, either as individual primary particles or as part of a larger structure in the form of chain-like or raspberry-like agglomerates, is described using parametric regression functions. Finally, the temporal evolution of bivariate size and shape descriptor distributions of these classes is modeled using low-parametric regression functions and Archimedean copulas. This approach improves the understanding of agglomerate formation and allows the prediction of process kinetics, facilitating precise control over class fractions and morphology distributions.

stat.AP↗

arXiv2025

Generative adversarial framework to calibrate excursion set models for the 3D morphology of all-solid-state battery cathodes

This paper presents a computational method for generating virtual 3D morphologies of functional materials using low-parametric stochastic geometry models, i.e., digital twins, calibrated with 2D microscopy images. These digital twins allow systematic parameter variations to simulate various morphologies, that can be deployed for virtual materials testing by means of spatially resolved numerical simulations of macroscopic properties. Generative adversarial networks (GANs) have gained popularity for calibrating models to generate realistic 3D morphologies. However, GANs often comprise of numerous uninterpretable parameters make systematic variation of morphologies for virtual materials testing challenging. In contrast, low-parametric stochastic geometry models (e.g., based on Gaussian random fields) enable targeted variation but may struggle to mimic complex morphologies. Combining GANs with advanced stochastic geometry models (e.g., excursion sets of more general random fields) addresses these limitations, allowing model calibration solely from 2D image data. This approach is demonstrated by generating a digital twin of all-solid-state battery (ASSB) cathodes. Since the digital twins are parametric, they support systematic exploration of structural scenarios and their macroscopic properties. The proposed method facilitates simulation studies for optimizing 3D morphologies, benefiting not only ASSB cathodes but also other materials with similar structures.

stat.ML↗

arXiv2025

Stereological 3D modeling of nano-scale catalyst particles using TEM projections

Catalysis, particularly heterogeneous catalysis, is crucial in the chemical industry and energy storage. Approximately 80% of all chemical products produced by heterogeneous catalysis are produced by solid catalysts, which are essential for the synthesizing of ammonia, methanol, and hydrocarbons. Despite extensive use, challenges in catalyst development remain, including enhancing selectivity, stability, and activity. These effective properties are influenced by the nanoscale morphology of the catalysts, whereby the size of the nanoparticles is only one key descriptor. To investigate the relationship between nanoparticle morphology and catalytic performance, a comprehensive 3D analysis of nano-scale catalyst particles is necessary. However, traditional imaging techniques for a representative recording of this size range, such as transmission electron microscopy (TEM), are mostly limited to 2D. Thus, in the present paper, a stochastic 3D model is developed for a data-driven analysis of the nanostructure of catalyst particles. The calibration of this model is achieved using 2D TEM data from two different length scales, allowing for a statistically representative 3D modeling of catalyst particles. Furthermore, digital twins of catalyst particles can be drawn for the stochastic 3D model for virtual materials testing, enhancing the understanding of the relationship between catalyst nanostructure and performance.

cond-mat.mtrl-sci↗

arXiv2024

Stochastic 3D reconstruction of cracked polycrystalline NMC particles using 2D SEM data

Li-ion battery performance is strongly influenced by their cathodes' properties and consequently by the 3D microstructure of the particles the cathodes are comprised of. During calendaring and cycling, cracks develop within cathode particles, which may affect performance in multiple ways. On the one hand, cracks reduce internal connectivity such that electron transport within cathode particles is hindered. On the other hand, intra-particle cracks can increase the cathode reactive surface. Due to these contradictory effects, it is necessary to quantitatively investigate how battery cycling effects cracking and how cracking in-turn influences battery performance. Thus, it is necessary to characterize the 3D particle morphology with structural descriptors and quantitatively correlate them with effective battery properties. Typically, 3D structural characterization is performed using image data. However, informative 3D imaging techniques are time-consuming, costly and rarely available, such that analyses often have to rely on 2D image data. This paper presents a novel stereological approach for generating virtual 3D cathode particles that exhibit crack networks that are statistically equivalent to those observed in 2D sections of experimentally measured particles. Consequently, more easily available 2D image data suffices for deriving a full 3D characterization of cracked cathodes particles. In future research, the virtually generated 3D particles will be used as geometry input for spatially resolved electro-chemo-mechanical simulations, to enhance our understanding of structure-property relationships of cathodes in Li-ion batteries.

cond-mat.mtrl-sci↗

arXiv2024

A length-scale insensitive cohesive phase-field interface model: application to concurrent bulk and interface fracture simulation in Lithium-ion battery materials

A new cohesive phase-field (CPF) interface fracture model is proposed on the basis of the Euler-Lagrange equation of the phase-field theory and the interface fracture energy check w.r.t. that of the cohesive zone model. It employs an exponential function for the interpolation of fracture energy between the bulk phase and the interface, while the effective interface fracture energy $\tilde{G}_i$ is derived in such a way that the integrated phase-field fracture energy across the diffusive interface region remains consistent with the sharp interface fracture energy $G_i$ defined in the classical cohesive zone model. This consistency is the key to ensure that the numerical results remain insensitive to the choice of length-scale parameters, particularly the regularized interface thickness $L$ and the regularized fracture surface thickness $b$. By employing this energy consistency check, various CPF interface models in the literature are reviewed. Besides the length-scale insensitivity, the proposed CPF interface model offers further advantages. Thanks to the fact that the exponential interpolation function can be obtained conveniently from the relaxation solution of an Allen-Cahn equation, the proposed CPF model is advantageous over other models with high flexibility in handling structures containing complicated interface topology. In order to demonstrate this merit and to check the length-scale insensitivity in multiphysics context, the proposed CPF interface model is employed further to derive a thermodynamically consistent chemo-mechanical model relevant to Lithium-ion battery materials. Finite element simulation results of the concurrent bulk and interface fracture in polycrystalline electrode particles, reconstructed from images with segmented interfaces, confirm the expected computational advantages and the length-scale insensitivity in chemo-mechanical context.

cond-mat.mtrl-sci↗

arXiv2024

Generating multi-scale NMC particles with radial grain architectures using spatial stochastics and GANs

Understanding structure-property relationships of Li-ion battery cathodes is crucial for optimizing rate-performance and cycle-life resilience. However, correlating the morphology of cathode particles, such as in NMC811, and their inner grain architecture with electrode performance is challenging, particularly, due to the significant length-scale difference between grain and particle sizes. Experimentally, it is currently not feasible to image such a high number of particles with full granular detail to achieve representivity. A second challenge is that sufficiently high-resolution 3D imaging techniques remain expensive and are sparsely available at research institutions. To address these challenges, a stereological generative adversarial network (GAN)-based model fitting approach is presented that can generate representative 3D information from 2D data, enabling characterization of materials in 3D using cost-effective 2D data. Once calibrated, this multi-scale model is able to rapidly generate virtual cathode particles that are statistically similar to experimental data, and thus is suitable for virtual characterization and materials testing through numerical simulations. A large dataset of simulated particles with inner grain architecture has been made publicly available.

physics.app-ph↗

arXiv2024

Virtual reassembling of 3D fragments for the data-driven analysis of fracture mechanisms in composite materials

This paper introduces a novel method for characterizing fracture mechanisms in composite materials using 3D image data gained by computed tomography (CT) measurements. In mineral liberation, the understanding of these mechanisms is crucial, particularly whether fractures occur along the boundaries of mineral phases (intergranular fracture) and/or within mineral phases (transgranular fracture). Conventional techniques for analyzing fracture mechanisms are focused on globally comparing the surface exposure of mineral phases extracted from image measurements before and after fracture. Instead, we present a virtual reassembling algorithm based on image registration techniques, which is applied to 3D data of composite materials before and after fracture in order to determine and characterize the individual fracture surfaces. This enables us to conduct a local quantitative analysis of fracture mechanisms by voxelwise comparing adjacent regions at fracture surfaces. A quantitative analysis of fracture mechanisms is especially important in the context of geometallurgical recycling processes. As primary deposits are decreasing worldwide, the focus is shifting to secondary raw materials containing low concentrations of valuable elements such as lithium. To extract these elements, they can be enriched as engineered artificial minerals in the slag phase of appropriately designed cooling processes. The subsequent liberation through comminution processes, such as crushing, is essential for the extraction of valuable minerals. A better understanding of crushing processes, especially fracture mechanisms in slags, is crucial for the success of recycling. The reassembling algorithm presented in this paper is evaluated through a simulation study, followed by an application to a naturally occurring ore and a slag resulting from a recycling process.

cond-mat.mtrl-sci↗

arXiv2024

Investigating the influence of particle size and shape on froth flotation based benefication of lithium-rich minerals in slags

The demand for lithium, as well as other critical resources, needed for electrochemical energy storage is expected to grow significantly in the future. Slags obtained from pyrometallurgical recycling represent a promising resource of valuable materials, among them lithium and rare earth elements found in artificial minerals particulate phases. This study investigates the flotation separation of engineered artificial minerals (EnAMs) in slags, such as lithium aluminate and gehlenite as valuable and gangue phases, respectively. Flotation experiments are carried out in a Partridge-Smith cell using oleic acid (OA) as a benchmark surfactant. Particle characterization is performed using SEM-based Mineral Liberation Analysis (MLA), which provides particle discrete information. From this information, bivariate Tromp functions based on non-parametric kernel density estimation are computed to characterize the separation behavior with respect to particle descriptors. This approach enables investigating the influence of particle size and shape on separation behavior of EnAMs. Furthermore, these results allow for the optimization of flotation experiments for enriching Li-bearing EnAMs.

cond-mat.soft↗

arXiv2024

Investigating the multidimensional separation behavior of particles in a cyclosizer setting -- A case study on calcite, fluorite and magnesite

Particle separation is typically investigated regarding one particulate property only. Virtually all separation processes, however, act on various particle properties in different ways. Modern particle analytical modalities enable a statistically meaningful multidimensional particle characterization. Within this study, individual particle fractions of magnesite, calcite and fluorite (-71 $\mu m$) are processed via the turbulent cross-flow separator cascade Cyclosizer (M16, MARC Technologies Pty Ltd), consisting of 5 hydrocyclones, thus producing 5 different product streams. Particle characterization is achieved via dynamic image analysis from which information on the particle shape and size is obtained. Using this data, bivariate Tromp functions are computed, which show the combined effect of the particle descriptors of roundness and area-equivalent diameter on the separation behavior. While the first cyclones recover predominantly coarse particles with high roundness values, fine particles with varying roundness are recovered in the latter cyclones.

cond-mat.soft↗

arXiv2024

Application of multivariate Tromp functions for evaluating the joint impact of particle size, shape and wettability on the separation of ultrafine particles via flotation

Froth flotation predominantly separates particles according to their differences in wettability. However, other particle properties such as size, shape or density significantly influence the separation outcome as well. Froth flotation is most efficient for particles within a size range of about $20-200\mu m$, but challenges arise for very fine or coarse particles that are accompanied by low recoveries and poor selectivity. While the impact of particle size on the separation behavior in flotation is well-known by now, the effect of particle shape is less studied and varies based on the investigated zone (suspension or froth) and the separation apparatus used. A multidimensional perspective on the separation process, considering multiple particle properties, enhances the understanding of their collective influence. In this paper the two-dimensional case is studied, i.e., a parametric modeling approach is applied to determine bivariate Tromp functions from scanning electron microscopy-based image data of the feed and the separated fractions. With these functions it is possible to characterize the separation behavior of particle systems. Using a model system of ultrafine ($<10\mu m$) particles, consisting of differently shaped glass particles with different wettability states as the floatable and magnetite as the non-floatable fraction, allows for investigating the influence of particle size, shape and wettability, on the separation. In this way, the present paper contributes to a better understanding of the complex interplay between certain property vectors for the case of ultrafine particles. Furthermore, it demonstrates the benefits of using multivariate Tromp functions for evaluating separation processes, and points out the limitations of SEM based image measurements by means of mineral liberation analysis (MLA) for the studied particle size fraction.

cond-mat.mtrl-sci↗

arXiv2023

An AFM-based approach for quantification of guest particle deformation during mechano-fusion

During the mechano-fusion process for dry particle coating, (hetero)-aggregates are formed consisting of host particles which are coated by smaller guest particles. During this process, the latter are exposed to intense particle-particle interactions and particle-wall impacts, which lead to deformation of the guest particles original shape. These deformations on the nano- and microscale can heavily influence the effective macroscopic properties of the resutling coated particles. We present a method to quantify the shape deformation of guest particles during mechano-fusion based on measurements acquired by atomic force microscopy before and after mechano-fusion. To this end, we reconstruct the 3D shape of guest particles by means of an ellipsoidal fit, constrained by the known volume of the guest particles. Using these reconstructed shapes, we can quantify the degree of deformation by comparing the aspect ratios of the ellipsoidal fits before and after mechano-fusion. Such a quantification enhances the understanding of how process-related parameters influence the geometric descriptors of the involved particles, which in turn impact the overall macroscopic properties of the material.

cond-mat.mtrl-sci↗

arXiv2023

Determination of droplet size from wide-angle light scattering image data using convolutional neural networks

Wide-angle light scattering (WALS) offers the possibility of a highly temporally and spatially resolved measurement of droplets in spray-based methods for nanoparticle synthesis. The size of these droplets is a critical variable affecting the final properties of synthesized materials such as hetero-aggregates. However, conventional methods for determining droplet sizes from WALS image data are labor-intensive and may introduce biases, particularly when applied to complex systems like spray flame synthesis (SFS). To address these challenges, we introduce a fully automatic machine learning-based approach that employs convolutional neural networks (CNNs) in order to streamline the droplet sizing process. This CNN-based methodology offers further advantages: it requires few manual labels and can utilize transfer learning, making it a promising alternative to conventional methods, specifically with respect to efficiency. To evaluate the performance of our machine learning models, we consider WALS data from an ethanol spray flame process at various heights above the burner surface (HABs), where the models are trained and cross-validated on a large dataset comprising nearly 35000 WALS images.

cs.CV↗