SGTools: a suite of tools for processing and analyzing large data sets from in situ X-ray scattering experiments

In situ synchrotron small-angle X-ray scattering (SAXS) is a powerful tool for studying dynamic processes during material preparation and application. The processing and analysis of large data sets generated from in situ X-ray scattering experiments are often tedious and time consuming. However, data processing software for in situ experiments is relatively rare, especially for grazing-incidence small-angle X-ray scattering (GISAXS). This article presents an open-source software suite (SGTools) to perform data processing and analysis for SAXS and GISAXS experiments. The processing modules in this software include (i) raw data calibration and background correction; (ii) data reduction by multiple methods; (iii) animation generation and intensity mapping for in situ X-ray scattering experiments; and (iv) further data analysis for the sample with an order degree and interface correlation. This article provides the main features and framework of SGTools. The workflow of the software is also elucidated to allow users to develop new features. Three examples are demonstrated to illustrate the use of SGTools for dealing with SAXS and GISAXS data. Finally, the limitations and future features of the software are also discussed.

Quantitative Neutron Dark-Field Imaging of Milk: A Feasibility Study

Scattering studies of milk and milk products, which are highly relevant food products on the global market, are often utilized and reported in literature to investigate and understand the subtle microscopic structural differences between dairy samples. These structural features determine the physical properties and ultimately the texture of milk products and, thus, also influence the consumer’s experience. Small-angle neutron scattering is a prominent example, which enables observations of length scales, which convey proteins and fat globules in food-grade milk. In addition, deuteration enables contrast variations between the constituents of dairy products. In this study, we investigate the potential of probing small-angle neutron scattering from milk samples through quantitative neutron dark-field imaging using grating interferometry, to establish the feasibility of studying, in particular, fat globules and milk gel structures with this spatially resolved scattering technique.

Low Energy Ar+ Ions Scattering from SiO2 (001)<Ῑ10> Surface under Grazing Incidence

This article presents the results of computer modeling of small-angle scattering of Ar+ ions from the surface of the SiO2 thin film under bombardment by low-energy. The study of the trajectory of the scattered ions showed that the trajectories with two focuses are observed not only near the center of the semichannel but also nearby the surface of the atomic chain. An increase in the value of the initial energy of incident particles leads to a narrowing of the trajectory of the scattered ions, which leads to the appearance of low-intensity peaks in the energy spectrum of the scattered ions.

Small Angle Neutron Scattering Reveals Wood Nanostructural Features in Decay Resistant Chemically Modified Wood

While it is known that modifying the hydroxyls in wood can improve the decay resistance; what is often missing in the literature is whether these modifications alter wood nanostructure, and how these changes correlate to the improved decay resistance. Here, we used small angle neutron scattering (SANS) to probe the effects of alkylene oxide modifications on wood nanostructure. Southern pine wood samples were chemically modified to various weight percentage gains (WPG) using four different alkylene oxides: propylene oxide (PO), butylene oxide (BO), epichlorohydrin (EpH), and epoxybutene (EpB). After modification, the samples were water leached for 2 weeks to remove any unreacted reagents or homopolymers and then equilibrium moisture content (EMC) was determined at 90% relative humidity (RH) and 27°C. Laboratory soil block decay evaluations against the brown rot fungus Gloeophyllum trabeum were performed to determine weight loss and biological efficacy of the modifications. To assist in understanding the mechanism, SANS was used to study samples that were fully immersed in deuterium oxide (D2O). These measurements revealed that the modifications altered the water distribution inside the cell wall, and the most effective modifications reduced the microfibril swelling and preserved the microfibril structure even after being subject to 12 weeks of brown rot exposure.

Open-Bundle Structure as the Unfolding Intermediate of Cytochrome c′ Revealed by Small Angle Neutron Scattering

The dynamic structure changes, including the unfolding, dimerization, and transition from the compact to the open-bundle unfolding intermediate structure of Cyt c′, were detected by a small-angle neutron scattering experiment (SANS). The structure of Cyt c′ was changed into an unstructured random coil at pD = 1.7 (Rg = 25 Å for the Cyt c′ monomer). The four-α-helix bundle structure of Cyt c′ at neutral pH was transitioned to an open-bundle structure (at pD ~13), which is given by a numerical partial scattering function analysis as a joint-clubs model consisting of four clubs (α-helices) connected by short loops. The compactly folded structure of Cyt c′ (radius of gyration, Rg = 18 Å for the Cyt c′ dimer) at neutral or mildly alkaline pD transited to a remarkably larger open-bundle structure at pD ~13 (Rg = 25 Å for the Cyt c′ monomer). The open-bundle structure was also supported by ab initio modeling.

Gelation Behavior and the Stability of Multicomponent Sterol-Based Oleogels

Novel fat mimetic materials, such as oleogels, are advancing the personalization of healthier food products and can be developed from low molecular weight compounds such as γ oryzanol and β-sitosterol. Following molecular assembly, the formation of a tubular system ensues, which seems to be influenced by elements such as the oleogelators’ concentration and ratio, cooling rates, and storage periods. Sterol-based oleogels were formulated under distinct environmental conditions, and a comprehensive study aimed to assess the effects of the mentioned factors on oleogel formation and stability, through visual observation and by using techniques such as small-angle X-ray scattering, X-ray diffraction, confocal Raman spectroscopy, rheology, and polarized microscopy. The long, rod-like conformations, identified by small-angle X-ray scattering, showed that different cooling rates influence oleogels’ texture. Raman spectra showed that the stabilization time is associated with the interfibrillar aggregation, which occurred differently for 8 and 10 wt%, with a proven relationship between ferulic acid and the tubular formation. This report gives fundamental insight into the critical point of gelation, referring to the time scale of the molecular stabilization. Our results verify that understanding the structuring mechanisms of oleogelation is decisive for the processing and manufacturing of novel foods which integrate oleogels in their structure.

Morphology and Rheology of a Cool-Gel (Protein) Blended with a Thermo-Gel (Hydroxypropyl Methylcellulose)

This study investigates the morphological and rheological properties of blended gelatin (GA; a cooling-induced gel (cool-gel)) and hydroxypropyl methylcellulose (HPMC; a heating-induced gel (thermo-gel)) systems using a fluorescence microscope, small angle X-ray scattering (SAXS), and a rheometer. The results clearly indicate that the two biopolymers are immiscible and have low compatibility. Moreover, the rheological behavior and morphology of the GA/HPMC blends significantly depend on the blending ratio and concentration. Higher polysaccharide contents decrease the gelling temperature and improve the gel viscoelasticity character of GA/HPMC blended gels. The SAXS results reveal that the correlation length (ξ) of the blended gels decreases from 5.16 to 1.89 nm as the HPMC concentration increases from 1 to 6%, which suggests that much denser networks are formed in blended gels with higher HPMC concentrations. Overall, the data reported herein indicate that the gel properties of gelatin can be enhanced by blending with a heating-induced gel.