Detailed total scattering analysis of disorder in ZIF-8
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Metz, Peter C.↗
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Parameter estimation for X-ray scattering analysis with Hamiltonian Markov Chain Monte Carlo
Bayesian-inference-based approaches, in particular the random-walk Markov Chain Monte Carlo (MCMC) method, have received much attention recently for X-ray scattering analysis. Hamiltonian MCMC, a state-of-the-art development in the field of MCMC, has become popular in recent years. It utilizes Hamiltonian dynamics for indirect but much more efficient drawings of the model parameters. We described the principle of the Hamiltonian MCMC for inversion problems in X-ray scattering analysis by estimating high-dimensional models for several motivating scenarios in small-angle X-ray scattering, reflectivity, and X-ray fluorescence holography. Hamiltonian MCMC with appropriate preconditioning can deliver superior performance over the random-walk MCMC, and thus can be used as an efficient tool for the statistical analysis of the parameter distributions, as well as model predictions and confidence analysis.
73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
Users manual for AUTOMESH-2D: A program of automatic mesh generation for two-dimensional scattering analysis by the finite element method
AUTOMESH-2D is a computer program specifically designed as a preprocessor for the scattering analysis of two dimensional bodies by the finite element method. This program was developed due to a need for reproducing the effort required to define and check the geometry data, element topology, and material properties. There are six modules in the program: (1) Parameter Specification; (2) Data Input; (3) Node Generation; (4) Element Generation; (5) Mesh Smoothing; and (5) Data File Generation.
Hua, Chongyu↗
FLASSH 1.0: Full Law Analysis Scattering System Hub
Nuclear technologies, such as thermal reactors and critical systems, are driven by reaction rates which are directly dependent on thermal neutrons. The ability to calculate reaction rates is directly linked to the capability to predict and understand the cross sections. For atoms bound within a material structure, the available modes of energy exchange are captured in the Thermal Scattering Law (TSL, i.e. S(α,β)). The TSL is fundamentally a material property and can be defined explicitly to account for the excitation and deexcitation of the lattice energy states. This work describes the development of the Full Law Analysis Scattering System Hub (FLASSH) which calculates the TSL and cross sections. FLASSH is a modern code which has been designed to produce accurate TSL evaluations, remove historical approximations, and improve formulations while making advance physics accessible and simple to use.
73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
Electromagnetic Scattering Analysis of Large Size Asteroids/Comets for Reflection/Transmission Tomography (RTT)
A precise knowledge of the interior structure of asteroids, comets, and Near Earth Objects (NEO) is important to assess the consequences of their impacts with the Earth and develop efficient mitigation strategies. Knowledge of their interior structure also provides opportunities for extraction of raw materials for future space activities. Low frequency radio sounding is often proposed for investigating interior structures of asteroids and NEOs. For designing and optimizing radio sounding instrument it is advantageous to have an accurate and efficient numerical simulation model of radio reflection and transmission through large size bodies of asteroid shapes. In this presentation we will present electromagnetic (EM) scattering analysis of electrically large size asteroids using (1) a weak form formulation and (2) also a more accurate hybrid finite element method/method of moments (FEM/MOM) to help estimate their internal structures. Assuming the internal structure with known electrical properties of a sample asteroid, we first develop its forward EM scattering model. From the knowledge of EM scattering as a function of frequency and look angle we will then present the inverse scattering procedure to extract its interior structure image. Validity of the inverse scattering procedure will be presented through few simulation examples.
Deshpande, Manohar↗
Structural Changes during the Growth of Atomically Precise Metal Oxido Nanoclusters from Combined Pair Distribution Function and Small-Angle X-ray Scattering Analysis
The combination of in situ pair distribution function (PDF) analysis and small-angle X-ray scattering (SAXS) enables analysis of the formation mechanism of metal oxido nanoclusters and cluster–solvent interactions as they take place. Herein, we demonstrate the method for the formation of clusters with a [Bi 38 O 45 ] core. Upon dissolution of crystalline [Bi 6 O 5 (OH) 3 (NO 3 ) 5 ]∙3 H 2 O in DMSO, an intermediate rapidly forms, which slowly grows to stable [Bi 38 O 45 ] clusters. To identify the intermediate, we developed an automated modeling method, where smaller [Bi x O y ] structures based on the [Bi 38 O 45 ] framework are tested against the data. [Bi 22 O 26 ] was identified as the main intermediate species, illustrating how combined PDF and SAXS analysis is a powerful tool to gain insight into nucleation on an atomic scale. PDF also provides information on the interaction between nanoclusters and solvent, which is shown to depend on the nature of the ligands on the cluster surface.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Uncertainty-Aware Machine Learning for Small-Angle X-ray Scattering Analysis in Autonomous Experimentation
Small-angle X-ray scattering (SAXS) is a powerful high-throughput characterization tool for probing nanoscale structure in native sample environments, providing real-time morphological information such as nanoparticle size and shape during synthesis. However, automated SAXS data analysis for extracting meaningful structural parameters is non-trivial and remains a bottleneck in closed-loop experimentation towards autonomous materials discovery, which demands fast, reliable, and uncertainty-aware data analysis. Here, we develop a machine-learning approach for automated SAXS analysis tailored to closed-loop nanoparticle synthesis. A Random Forest (RF) regression model is trained on 100,000 synthetic SAXS curves generated from polydisperse spherical nanoparticles with realistic background contributions. Using normalized one-dimensional SAXS intensity profiles as input, the RF model directly predicts nanoparticle radius, size polydispersity, and background parameters, while the ensemble standard deviation across trees provides built-in uncertainty quantification (UQ). On synthetic data, we show that combining fit-quality metrics (R 2 , MAE) with thresholds on prediction uncertainty reliably identifies accurate parameter estimates without access to ground truth. We then apply the trained model to 365 experimental SAXS profiles of citrate-reduced gold nanoparticles synthesized using an automated droplet-flow microreactor with in situ SAXS at a synchrotron beamline, classifying the results into high- and low-confidence subsets based on UQ metrics. Finally, we integrate RF-based SAXS analysis into a simulated closed-loop optimization campaign using Gaussian process Bayesian optimization to minimize nanoparticle polydispersity, benchmarking against conventional automated Levenberg–Marquardt fitting. The RF-guided campaign exhibits substantially faster convergence and lower relative opportunity cost (∼0.07 vs ∼0.3), demonstrating that uncertainty-aware machine-learning SAXS analysis significantly enhances the efficiency and robustness of autonomous nanomaterials synthesis workflows.
Bayesian optimization↗
Concurrent electromagnetic scattering analysis
The computational power of the hypercube parallel computing architecture is applied to the solution of large-scale electromagnetic scattering and radiation problems. Three analysis codes have been implemented. A Hypercube Electromagnetic Interactive Analysis Workstation was developed to aid in the design and analysis of metallic structures such as antennas and to facilitate the use of these analysis codes. The workstation provides a general user environment for specification of the structure to be analyzed and graphical representations of the results.
Patterson, Jean E.↗
Electromagnetic scattering analysis on a hypercube parallel architecture
The applicability of a parallel architecture to the solution of large electromagnetic scattering problems is demonstrated. Two techniques, finite difference and the method of moments, are used to provide insight into the comparative speedups which can be attained for several algorithms. The flexibility of the hypercube architecture for different analysis algorithms is illustrated.
Patterson, Jean E.↗
Unveiling mesoscopic structures in distorted lamellar phases through deep learning-based small angle neutron scattering analysis
Hypothesis: The formation of distorted lamellar phases, distinguished by their arrangement of crumpled, stacked layers, is frequently accompanied by the disruption of long-range order, leading to the formation of interconnected network structures commonly observed in the sponge phase. Nevertheless, traditional scattering functions grounded in deterministic modeling fall short of fully representing these intricate structural characteristics. Our hypothesis posits that a deep learning method, in conjunction with the generalized leveled wave approach used for describing structural features of distorted lamellar phases, can quantitatively unveil the inherent spatial correlations within these phases. Experiments and Simulations: This report outlines a novel strategy that integrates convolutional neural networks and variational autoencoders, supported by stochastically generated density fluctuations, into a regression analysis framework for extracting structural features of distorted lamellar phases from small angle neutron scattering data. To evaluate the efficacy of our proposed approach, we conducted computational accuracy assessments and applied it to the analysis of experimentally measured small angle neutron scattering spectra of AOT surfactant solutions, a frequently studied lamellar system. Findings: The findings unambiguously demonstrate that deep learning provides a dependable and quantitative approach for investigating the morphology of wide variations of distorted lamellar phases. It is adaptable for deciphering structures from the lamellar to sponge phase including intermediate structures exhibiting fused topological features. In conclusion, this research highlights the effectiveness of deep learning methods in tackling complex issues in the field of soft matter structural analysis and beyond.
36 MATERIALS SCIENCE↗
Transient scattering analysis for a circular disk
The backscattered fields of a perfectly conducting circular disk are analyzed from a transient signature viewpoint. The significant dominant scattering mechanisms are identified for both principal polarizations at a variety of angles. Particular attention is given to the edge wave. The backscattered field behavior due to an incident plane wave on a perfectly conducting disk is presented. Good agreement was obtained between the eigenfunction and geometric theory of diffraction solutions. The expected mechanisms from first-, second-, and third-order diffractions with an accurate edge wave representation are demonstrated through the use of transient signatures. The most significant error in the geometric theory of diffraction (GTD) solution occurs in time where the nonprincipal plane double diffraction term exists.
Dominek, Allen K.↗
Neutron Total Scattering Analysis of Materials for the Nuclear Fuel Cycle
Here, this paper reviews recent experimental efforts at the University of Tennessee and Oak Ridge National Laboratory to comprehensively characterize the structural details of materials relevant for the nuclear fuel cycle by employing advanced neutron scattering techniques. For the study of nuclear ceramics, neutron scattering offers distinct advantages over traditional laboratory or synchrotron X-ray diffraction, including enhanced sensitivity to elements with a low atomic mass, such as oxygen, nitrogen, and carbon. The key to these efforts is the recent advancement in the neutron scattering infrastructure at the high-flux diffractometers at the Spallation Neutron Source. The high neutron flux at these instruments enables neutron total scattering, a nondestructive bulk technique that simultaneously captures both short-range structural effects through pair distribution function analysis and long-range order through diffraction pattern analysis. This approach is particularly important for a comprehensive description of defective, disordered, or amorphous nuclear materials. The case studies presented here include analyses of the local defect structure in hyperstoichiometric uranium oxides and short-range order of ion-irradiated ceramics. This advanced analytical methodology will improve our understanding of the behavior of materials in extreme environments and contribute to the development of more resilient nuclear materials.
Neutron scattering↗
Electromagnetic Scattering Analysis of Arbitrarily Shaped Material Cylinder by FEM-BEM Method
A hybrid method that combines the finite element method (FEM) and the boundary element method (BEM) is developed to analyze electromagnetic scattering from arbitrarily shaped material cylinders. By this method, the material cylinder is first enclosed by a fictitious boundary. Maxwell's equations are then solved by FEM inside and by BEM outside the boundary. Electromagnetic scattering from several arbitrarily shaped material cylinders is computed and compared with results obtained by other numerical techniques.
Deshpande, M. D.↗
Electromagnetic scattering analysis of a three-dimensional-cavity-backed aperture in an infinite ground plane using a combined finite element method/method of moments approach
A combined finite element method/method of moments (FEM/MoM) approach is used to analyze the electromagnetic scattering properties of a three-dimensional-cavity-backed aperture in an infinite ground plane. The FEM is used to formulate the fields inside the cavity, and the MoM (with subdomain bases) in both spectral and spatial domains is used to formulate the fields above the ground plane. Fields in the aperture and the cavity are solved using a system of equations resulting from the combination of the FEM and the MoM. By virtue of the FEM, this combined approach is applicable to all arbitrarily shaped cavities with inhomogeneous material fillings, and because of the subdomain bases used in the MoM, the apertures can be of any arbitrary shape. This approach leads to a partly sparse and partly full symmetric matrix, which is efficiently solved using a biconjugate gradient algorithm. Numerical results are presented to validate the analysis.
Reddy, C. J.↗
Small-Angle X-ray Scattering Analysis of Colloidal Crystals and Replica Materials Made from L-Arginine-Stabilized Silica Nanoparticles
Colloidal crystals made from sub-100 nm silica nanoparticles have provided a versatile platform for the template-assisted synthesis of three-dimensionally interconnected semiconducting, metallic, and magnetic replicas. However, the detailed structure of these materials has not yet been characterized. Here, we investigated the structures of colloidal crystalline films and germanium replicas by scanning electron microscopy and small angle X-ray scattering. The structures of colloidal crystals made by evaporative assembly depends on the size of L-arginine-capped silica nanoparticles. Particles smaller than ~31 nm diameter assemble into non-close-packed arrangements (bcc) whereas particles larger than 31 nm assemble into random close-packed structures with disordered hexagonal phase. Polycrystalline films of these materials retain their structures and long-range order upon infiltration at high temperature and pressure, and the structure is preserved in Ge replicas. The shear force during deposition and dispersity of silica nanoparticles contributes to the size-based variation in the structure and to the size of crystal domains in the colloidal crystal films.
36 MATERIALS SCIENCE↗
The Influence of Structural Dynamics in Two-Dimensional Hybrid Organic–Inorganic Perovskites on Their Photoluminescence Efficiency — Neutron Scattering Analysis
Two-dimensional hybrid organic–inorganic perovskites (HOIPs) have emerged as promising materials for light-emitting diode applications. In this study, by using time-of-flight neutron spectroscopy we identified and quantitatively separated the lattice vibrational and molecular rotational dynamics of two perovskites, butylammonium lead iodide (BA)2PbI4 and phenethyl-ammonium lead iodide (PEA) 2 PbI 4 . By examining the corresponding temperature dependence, we found that the lattice vibrations, as evidenced by neutron spectra, are consistent with the lattice dynamics obtained from Raman scattering. We revealed that the rotational dynamics of organic molecules in these materials tend to suppress their photoluminescence quantum yield (PLQY) while the vibrational dynamics did not show predominant correlations with the same. Additionally, we observed photoluminescence emission peak splitting for both systems, which becomes prominent above certain critical temperatures where the suppression of PLQY begins. This study suggests that the rotational motions of polarized molecules may lead to a reduction in exciton binding energy or the breaking of degeneracy in exciton binding energy levels, enhancing non-radiative recombination rates, and consequently reducing photoluminescence yield. These findings offer a deeper understanding of fundamental interactions in 2D HOIPs and could guide the design of more efficient light-emitting materials for advanced technological applications.
Rajeev, Haritha Sindhu [Univ. of Virginia, Charlot↗
Halo-independent dark matter electron scattering analysis with in-medium effects
Not Available
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗