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At least 109 records · Page 6

X‐ray characterization of three possible edible oleogelators: Experiment and theory

Abstract Three oleogelator molecules (Triacontane (TC), Stearic acid (SA), and Behenyl Lignocerate (BL)) were studied individually, in pairs, or all together to make an oleogel using triolein as the oil. WAXS, SAXS and USAXS were used to elucidate the solid structures from angstroms to a few micrometers. A two‐dimensional mapping of atomic positions for each molecule was carried out to understand the crystalline multilayer structures formed. We assumed that the molecules were rigidly extended and that they underwent no significant (hindered) rotations so that the free energy is determined by the Lennard‐Jones interactions of closely packed multilayers. TC molecules were predicted to form a tilt angle of , yielding a SAXS line at Å ─1 , in acceptable agreement with the measured . For SA crystals (predicted) yielding a SAXS line at compared to (observed). No mixed crystals were observed for any pair of molecules or when all three were used. USAXS data showed that SA forms large nanocrystals compared to TC and BL. All three combinations of molecular pairs showed basic scatterers smaller or similar to those of individual molecules. The theory presented here, together with the experimental results, showed why no mixed crystals are formed from two or all three molecules. Data from the USAXS region suggested that, when using all three molecules, a more compact fractal structure was obtained, compared with those if one or two of the molecules were used.

Chemistry↗

Heterogeneity of soil structure and fertility during desertification of alpine grassland in northwest Sichuan

Abstract The variations of soil structure and soil physical–chemical properties in the process of alpine grassland desertification were revealed, and the indicators of grassland desertification were put forward in order to deepen the understanding of the law of degradation succession and development of alpine grassland. It was used to provide scientific basis for ecological restoration and improvement of ecological service function of alpine grassland. With severe desertification alpine grassland as the core in the Hongyuan County, Tibetan Qiang Autonomous Prefecture of Ngawa, Sichuan Province, China, along both the directions of wetland and arid grassland, the heterogeneity of soil structure and soil fertility in both directions was studied by the analysis of the mean weight diameter (MWD), geometric mean diameter (GMD), >0.25 mm aggregate content ( R 0.25 ), fractal dimension ( D ), soil bulk density, soil moisture content, and soil nutrients. Our results showed that MWD, GMD, and R 0.25 all gradually increased, but the D decreased with the reduction in the degree of desertification in the arid grassland and wetland, resulting in the strong stability of soil structure. The decreasing rate of the D in the direction of arid grassland was faster than that of wetland. Therefore, soil structure stability and erosion resistance in the direction of arid grassland were stronger than that of wetland soil; the D had different response to aggregates with different particle sizes. The aggregate less than 0.25 mm ( r = 0.981, P < 0.01) and 1–2 mm ( r = −0.79, P < 0.01) had the largest responses in the direction of the arid grassland and wetland, respectively; the aggregate more than 1 mm and 1–2 mm can be used as indicators to evaluate desertification of the soil in the direction of the arid grassland and wetland, respectively. The higher the content of the indicating aggregates, the weaker the degree of the desertification.

Ma, Li↗

Report on the AAPM grand challenge on deep generative modeling for learning medical image statistics

Abstract Background The findings of the 2023 AAPM Grand Challenge on Deep Generative Modeling for Learning Medical Image Statistics are reported in this Special Report. Purpose The goal of this challenge was to promote the development of deep generative models for medical imaging and to emphasize the need for their domain‐relevant assessments via the analysis of relevant image statistics. Methods As part of this Grand Challenge, a common training dataset and an evaluation procedure was developed for benchmarking deep generative models for medical image synthesis. To create the training dataset, an established 3D virtual breast phantom was adapted. The resulting dataset comprised about 108 000 images of size 512 512. For the evaluation of submissions to the Challenge, an ensemble of 10 000 DGM‐generated images from each submission was employed. The evaluation procedure consisted of two stages. In the first stage, a preliminary check for memorization and image quality (via the Fréchet Inception Distance [FID]) was performed. Submissions that passed the first stage were then evaluated for the reproducibility of image statistics corresponding to several feature families including texture, morphology, image moments, fractal statistics, and skeleton statistics. A summary measure in this feature space was employed to rank the submissions. Additional analyses of submissions was performed to assess DGM performance specific to individual feature families, the four classes in the training data, and also to identify various artifacts. Results Fifty‐eight submissions from 12 unique users were received for this Challenge. Out of these 12 submissions, 9 submissions passed the first stage of evaluation and were eligible for ranking. The top‐ranked submission employed a conditional latent diffusion model, whereas the joint runners‐up employed a generative adversarial network, followed by another network for image superresolution. In general, we observed that the overall ranking of the top 9 submissions according to our evaluation method (i) did not match the FID‐based ranking, and (ii) differed with respect to individual feature families. Another important finding from our additional analyses was that different DGMs demonstrated similar kinds of artifacts. Conclusions This Grand Challenge highlighted the need for domain‐specific evaluation to further DGM design as well as deployment. It also demonstrated that the specification of a DGM may differ depending on its intended use.

Radiology, Nuclear Medicine & Medical Imaging↗

Cover crops and poultry litter impact on soil structural stability in dryland soybean production in southeastern United States

Abstract This study explored the efficacy of soil aggregate indices in quantifying soil structural development, utilizing 5‐year field experiment data from the Southeastern United States. The experiment utilized a split‐plot design with cover crops (native vegetation as control, cereal rye (Secale cerealeL.), winter wheat (Triticum aestivum), hairy vetch (Vicia villosa), and mustard (Brassica rapa) plus cereal rye as the main factor and fertilizer source (no fertilizer as control, inorganic fertilizer with phosphorus, potassium, and elemental sulfur, and poultry litter) as the secondary factor. Aggregate size fractions were determined using the wet‐sieving method, and aggregate stability index (ASI), mean weight diameter (MWD), geometric mean diameter (GMD), and fractal dimension (FD) were calculated to assess soil structural stability. Main effects results indicated that cereal rye (55.11%) and poultry litter (50.97%) exhibited the highest ASI values. The highest MWD, GMD, and FD were observed under mustard plus cereal rye (1.187 mm), cereal rye (0.462 mm), and hairy vetch (2.573), respectively. Principal component analysis revealed that cover crops significantly improved soil aggregate structure and stability, overcoming limitations of sole fertilization practices. Regression analysis suggested that ASI, MWD, and GWD positively correlated with soil organic carbon, whereas FD negatively correlated with MWD, GMD, and ASI. Principal component analysis exhibited that FD decreased with increasing soil organic carbon, ASI, MWD, and GMD, demonstrating that lower FD values indicate enhanced soil aggregation and structure. Assessed indices, FD included, effectively gauged soil structural stability. These metrics should be prioritized in managerial decisions to support soil productivity and health in agricultural systems.

Agriculture↗

Self-organized criticality in multi-pulse gamma-ray bursts

The variability in multi-pulse gamma-ray bursts (GRBs) may help to reveal the mechanism of underlying processes from the central engine. To investigate whether the self-organized criticality (SOC) phenomena exist in the prompt phase of GRBs, we statistically study the properties of GRBs with more than 3 pulses in each burst by fitting the distributions of several observed physical variables with a Markov Chain Monte Carlo approach, including the isotropic energy E iso , the duration time T, and the peak count rate P of each pulse. Our sample consists of 454 pulses in 93 GRBs observed by the CGRO/BATSE satellite. The best-fitting values and uncertainties for these power-law indices of the differential frequency distributions are: α$^{d}_{E}$ = 1.54±0.09, α$^{d}_{T}$ = 1.82±$^{+0.14}_{0.15}$ and α$^{d}_{P}$ = 2.09$^{+0.18}_{–0.19}$, while the power-law indices in the cumulative frequency distributions are: α$^{c}_{E}$ = 1.44$^{+0.08}_{–0.10}$, α$^{c}_{T}$ = 1.75$^{+0.141}_{–0.13}$ and α$^{c}_{P}$ = 1.99$^{+0.16}_{–0.19}$. We find that these distributions are roughly consistent with the physical framework of a Fractal-Diffusive, Self-Organized Criticality (FD-SOC) system with the spatial dimension S = 3 and the classical diffusion β=1. The results of this study support that the jet responsible for the GRBs should be magnetically dominated and magnetic instabilities (e.g., kink model, or tearing-model instability) lead the GRB emission region into the SOC state.

79 ASTRONOMY AND ASTROPHYSICS↗

Single molecule characterization of anomalous transport in a thin, anisotropic film

Here, the diffusion of small, charged molecules incorporated in an anisotropic polyelectrolyte multilayers (PEMs) was tracked in three dimensions by combining single-molecule fluorescence localization (to characterize lateral diffusion) with Förster resonance energy transfer (FRET) between diffusing molecules and the supporting surface (to measure diffusion in the surface-normal direction). Analysis of the surface-normal diffusion required model-based statistical analysis to account for the inherently noisy FRET signal. Combining these distinct single-molecule methods, which are inherently sensitive to different length scales, permitted simultaneous characterization of severely anisotropic diffusion, which was more than three orders of magnitude slower in the surface-normal direction. We hypothesize that the anomalously slow surface-normal diffusion was related to the periodic distribution of charge in the PEM, which created electrostatic barriers. The motion was strongly subdiffusive, with anomalous temporal scaling exponents in lateral and normal directions, suggesting a connection to the transient, random fractal conformation of polymer chains in the film’s matrix.

36 MATERIALS SCIENCE↗

Onset dynamics of air-water menisci on rock fracture surfaces

Information on menisci dynamics and equilibrium contact angles, θ e , is needed for modeling multiphase flow of fluids in geologic formations. The wettability of fracture faces is relevant to applications such as waterflooding in enhanced oil recovery and evaluation of caprock integrity for geologic carbon sequestration. We investigated the vertical capillary rise of air-water menisci on exposed fracture faces for a sandstone, a shale, and three granites. The experimental design approximated that employed in the Wilhelmy plate method. Replicate fracture faces were prepared by fracturing cylindrical rock cores using the Brazilian method and splitting the fractured cores apart along their fracture planes. Meniscus onset was imaged from a cross-sectional perspective using dynamic neutron radiography, and quantified with change point analysis. An existing model for meniscus onset fitted the experimental data very well (median R 2 = 0.96). Capillary rise was typified by t 2/3 scaling (where t is time), followed by a constant equilibrium height, z e . The average time taken for the menisci to reach z e was 0.39 s, with no differences between rock types. The menisci achieved a greater vertical extent on the fracture faces of the sedimentary rocks as compared to those of the granites. Apparent θ e values were calculated from the best fit estimates of z e using the Wilhelmy plate equation for a smooth and planar vertical surface. Despite the fractal roughness of some of the fracture faces, there was a significant linear relationship (R 2 = 0.80) between the apparent θ e values and intrinsic θ e values measured on polished surfaces of the same rocks using the sessile drop method. The regression equation indicated the apparent θ e values were consistently greater than the intrinsic values. This overestimation may be due to averaging of pixels at the air-water-solid interface, a required step in the image analysis. Further exploration of the range of applicability and measurement accuracy of this proposed new technique would be valuable.

58 GEOSCIENCES↗

A Modeling framework for flocculated cohesive sediment transport in the current bottom boundary layer

Cohesive sediment transport, where its settling velocity is controlled by the flocculation process, is a crucial component in determining biochemical cycles, fate of pollutants, and morphodynamics in many aquatic ecosystems. In this study, a modeling framework is presented to investigate how flocculation influences cohesive sediment transport in the current bottom boundary layer in dilute conditions, consistent with the calibration range of the flocculation model. From a local analysis of floc dynamics in homogenous turbulence, we identify that the floc size distribution is mainly controlled by floc cohesion and yield strength. The uncertainty in fractal dimension plays a minor role for the floc size but it influences the resulting floc density and settling velocity. The transport analysis in the current boundary layer shows that the flocculation process alters the vertical distribution of the settling velocity and hence the sediment concentration with a strong dependence on cohesion, floc yield strength, and floc structure. When the flocs are more susceptible to breaking, a well-mixed concentration profile is obtained. In contrast, for flocs with higher cohesion or yield strength, higher concentration with a sharp gradient is observed close to the bed. Overall, the settling velocity exhibits a low vertical variability within 20 % of the depth-averaged value except near the bed. Further, this suggests that using a depth-averaged settling velocity yields acceptable predictions of the sediment concentration profiles, especially for flocs with lower cohesion.

54 ENVIRONMENTAL SCIENCES↗

Hinderance of C-S-H sheet piling during first drying using a shrinkage reducing agent: A SAXS study

The role of a shrinkage reducing agent (SRA) in the hardened cement paste during a first desorption process was investigated by measuring the small-angle X-ray scattering (SAXS). Fractal disc analysis and Guinier approximation were adopted to interpret the SAXS profiles. We experimentally confirmed that the presence of SRA molecules mitigated the piling of calcium-silicate hydrate (C-S-H) sheets, which could be monitored by the increase in the thickness of the disc, representing the agglomeration of C-S-H sheets. In addition, the basal spacing of C-S-H did not change during the drying. By contrast, the diameter of the discs monotonically decreased and showed a similar trend to that of samples lacking SRA. Based on these findings, we concluded that SRA molecules were on the surface of the C-S-H sheets and mitigated the piling, facilitating water removal from the C-S-H agglomeration in the RH range of 80–40%.

36 MATERIALS SCIENCE↗

Structural evolution during gelation of pea and whey proteins envisaged by time-resolved ultra-small-angle x-ray scattering (USAXS)

Hydrogels from plant proteins commonly exhibit inferior gel strength compared to those from dairy proteins partially due to their distinct gel networks. How protein aggregates to form such networks in response to heat remains largely unknown. In this work, pea (PPI) and whey (WPI) protein isolate gels were produced at the same protein content and similar heating/cooling rate. The process was monitored using rheology, microscopy and in situ ultra-small-angle x-ray scattering (USAXS). Rheology showed an initial decrease in G' and G'' in PPI followed by a steady increase when the temperature surpassed ~60 °C whereas a much higher temperature (~80 °C) was required for WPI, both using 2 °C/min heating rate. Microscopy showed a coarse and heterogenous network in PPI, whereas for WPI, the network was finer and more continuous. In both gels, nano-sized spherical or ellipsoidal particles were present as the basic constituents. USAXS found individual protein was dominant in PPI or WPI solution at temperature below 57 °C. Their proportions decreased together with appearance of aggregates with an average R g of 9–10 nm in PPI and 6–7 nm in WPI at higher temperature. The size of the aggregates changed slightly during further heating and cooling, but their proportions increased. Power law exponents revealed the aggregates were mass fractals for WPI and PPI gels, and they became more compact during heating. Our findings suggested formation of primary aggregates in protein gel networks is a more organized process and provided theoretical guidance for production of high protein food gels with desirable texture.

59 BASIC BIOLOGICAL SCIENCES↗

Soft interface instability and gas flow channeling in low-permeability deformable media

Understanding gas percolation through a clay layer or a shale formation is of great importance for the development of a geologic repository for nuclear waste disposal, a subsurface system for gas storage, and an engineering approach for hydrocarbon extraction from unconventional reservoirs. Gas injection experiments have revealed complex dynamic behaviours of gas percolation through water saturated compacted bentonite, characterized by a high breakthrough pressure, rapid breakthrough, a pressure/stress decay after the breakthrough, a relatively high migration rate, high-frequency periodic/nonperiodic variations in flow rate, stepwise rate reductions during relaxation, and low gas saturation over the whole process, all indicating channelling nature of the processes. Using linear stability analyses, we show that this channelling can autonomously emerge from the instability of the deformable interface between the injected gas and the compacted bentonite matrix driven by local stress concentration, pore dilation, and hydrologic gradient. Channel patterns formed would possess a fractal geometry. We further show that, once a percolating channel is established, the gas injected would percolate through the channel in a chain of gas bubbles, also due to the interface instability, resulting in periodic/chaotic variations in gas flow rate. Our work provides a unified explanation for key features observed for gas percolation in low-permeability deformable media. The work also suggests a possibility of designing an engineered barrier system for a nuclear waste repository that can have controllable gas release while limit water transport.

Bentonite↗

The evolution of coal porosity during pyrolysis

Gasification of coal, municipal waste, or other organic materials is a potential hydrogen source that entails complex thermal decomposition and transport processes. This study provides a multiscale analysis of these processes for sub-bituminous (Usibelli, Healy, Alaska) and lignite (Center, North Dakota) coals and provides data useful for process design. The chemistry, mineralogy, and pore structures of pyrolyzed coal and their evolution with thermal decomposition are discussed. Samples pyrolyzed at 200–1000 °C were analyzed by small-angle neutron scattering; ultra-small, small-, and wide-angle X-ray scattering; and other complementary techniques. Scanning electron microscopy showed new pores in the high-temperature-pyrolyzed material. Upon heating, the coals became progressively denser, and the concentration of hydrogen decreased. Changes in pore volume fell into three temperature ranges: an initial, low-temperature range that, for the Usibelli coal, involved an increase in overall porosity; a mid-temperature range associated with pore volume loss; and a high-temperature range associated with significant porosity increase and char formation. This transformation was paralleled by changes in fractal dimension and correlation length. The higher the pyrolysis temperature the greater the small-pore-volume fraction and overall surface area became. Pyrolysis increased the lateral size of coal crystallites, decreased the amorphous fraction, and increased the aromatics fraction and overall coal rank. Comparisons of neutron and X-ray scattering data and subsequent water uptake studies showed that pre-dried coals can re-hydrate relatively rapidly upon exposure to air, which can significantly affect the porosity calculated from small-angle-scattering data. Fits to the cumulative porosity curves provide a method for modeling the physical and chemical transformation of hydrogen-containing feedstock during gasification.

Anovitz, Lawrence {Larry} [ORNL] (ORCID:0000000226↗

Correlation of optical properties with particle size, morphology, and polymorph of fine- and nano-particle formulations of titanium dioxide powders

Titanium dioxide (TiO 2 ) particulates are known to exhibit different visible and infrared optical properties compared to the bulk material, showing strong dependence on particle size, crystal structure, and morphology. In this study, the optical properties, sizes, and morphologies of TiO 2 particles from two different sources (nano and fine powders) having a) nominally different particle sizes and b) various crystal polymorph mixture fractions are compared using a combination of single particle mass spectrometry, optical spectroscopies, and aerosol characterization methods. The nano sample was found to be largely particles of the anatase polymorph (88% by mass), while the fine sample was found to consist largely of rutile particles (95% by mass). Two distinct particle morphologies (fractal and compact) were found in each powder sample and could be identified and separated in-situ based on particle aerodynamic properties. The attenuation of near-infrared, visible and ultraviolet light by TiO 2 particles shows strong dependence on particle morphology. Furthermore, while the fine particles were found to have larger near-infrared (675–800 nm) extinction coefficients by mass than the nanoparticles, the reverse was true in the ultraviolet and visible regions (370–675 nm). However, for polydisperse particles with different sizes and shapes, the optical behaviors are not straightforward to directly correlate to a combination of physical parameters.

Lockwood, Schuyler P. [Pacific Northwest National ↗

Correlating inter-particle forces and particle shape to shear-induced aggregation/fragmentation and rheology for dilute anisotropic particle suspensions: A complementary study via capillary rheometry and in-situ small and ultra-small angle X-ray scattering

Predicting the stability of suspensions composed of anisotropic particles is difficult due to the complexity and interplay of hydrodynamic and colloidal forces. For example, it is not well understood how non-spherical particle shapes affect suspension-rheological responses. This study presents evidence showing how the stacking of boehmite platelets dispersed in aqueous solution leads to moderate shear thinning, even at low boehmite mass fractions. Wide angle X-ray, small angle X-ray, and ultra-small angle X-ray scattering were used to simultaneously monitor changes to the size and fractal dimensions of boehmite aggregates from 6 – 10,000 Å as the sample was recirculated through an in situ capillary rheometer. The latter also provided simultaneous measurements of the viscosity of the suspensions. Computational fluid dynamics modeling of the apparatus was used to provide a more rigorous analysis of the fluid flow. In addition to shear-induced aggregation/fragmentation correlated to a complicated balance between hydrodynamic and colloidal forces, the results indicate that orientationally-dependent interactions, arising from non-spherical boehmite aggregate sub-units, may explain the relatively large experimental viscosity when the hydrodynamic force is small compared to colloidal forces. Ultimately, the results from this study can provide a foundation for future work investigating particle shape effects on colloidal and hydrodynamics forces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Simulation of radioactive plume transport in the atmosphere including dynamics of particle aggregation and breakup

Accurate prediction of the atmospheric transport of debris particles relies heavily on our knowledge of the size distribution of the particles within a debris cloud. Assuming a fixed particle size during simulations is not always viable since the size distribution of the debris can change during transport. Various microphysical processes, such as aggregation and breakup, influence debris particles and dictate any changes to the size distribution. To track those changes that can occur, a population balance model can be adopted and instituted within a model framework. Nonetheless, many of the models that simulate the transport of radioactive debris following a device-driven fission incident have historically neglected to consider these processes. As such, this work describes our effort to develop a modeling framework capable of simulating the transport and deposition of a radioactive plume generated from a fission incident with a dynamic population balance including particle aggregation and breakup. Herein the impact of aggregation and breakup, individually and collectively, on the particle size distribution is explored using the developed framework. When simulating aggregation, for example, six mechanisms, including Brownian coagulation, the convective enhancement to Brownian coagulation, van der Waals-viscous force correction for Brownian coagulation, gravitational collection, turbulent inertial motion, and turbulent shear, are considered. Brownian coagulation and its corrections have, as one would expect, a large impact on relatively small aggregates. Aggregates with a diameter that is less than or equal to 1.0 μm, for instance, comprise 50.6 vol % of all aggregates in the absence of aggregation and 31.2 vol % when Brownian coagulation and its corrections are considered. Gravitational collection and, to a much lesser extent, turbulent shear and turbulent inertial motion are, conversely, of great importance to relatively large aggregates (i.e., diameter greater than 3.0 μm). Additionally, the individual effects of atmospheric and particle parameters, such as wind speed and particle density, are examined. Of the parameters examined, turbulent energy dissipation and aggregate fractal dimension (i.e., aggregate shape with lower values representing more irregular particles) were of substantial importance since both terms directly impact aggregate stability and, by extension, the breakup rate. Large-scale transport and deposition simulations in a dry atmosphere are also presented and discussed as a proof of concept.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗

Multivariate degradation modeling using generalized cauchy process and application in life prediction of dye-sensitized solar cells

Recently, the Generalized Cauchy (GC) process has been applied to capture a Long Memory (LM) phenomenon in product degradation modeling and life prediction. Compared with the traditional fractional Brownian motion that captures the LM using a single Hurst parameter, the GC process has two free parameters (Hurst and fractal dimension parameters) that flexibly capture both global LM and local irregularity. However, all existing GC-based degradation models are for a single Degradation Characteristic (DC). In this article, motivated by a real degradation problem of dye-sensitized solar cells that jointly exhibits multiple DCs, global LM, local irregularity and DC-wise cross-correlation, we propose a novel GC-based Multivariate Degradation Model (GC-MDM) to simultaneously capture the aforementioned effects. A maximum likelihood estimation approach is developed to estimate parameters of the GC-MDM. Subsequently, product life prediction based on the GC-MDM is developed. The proposed GC-MDM is validated through a simulation study and a physical experiment of dye-sensitized solar cells. Furthermore, results show that the proposed GC-MDM fundamentally improves the life prediction accuracy in comparison with conventional degradation models which significantly misestimate the uncertainty of product life.

14 SOLAR ENERGY↗