This study focuses on developing a model for the precise determination of ultrasound image density and classification using convolutional neural networks (CNNs) for rapid, timely, and accurate identification of hypoxic-ischemic encephalopathy (HIE). Image density is measured by comparing two regions of interest on ultrasound images of the choroid plexus and brain parenchyma using the Delta E CIE76 value. These regions are then combined and serve as input to the CNN model for classification. The classification results of images into three groups (Normal, Moderate, and Intensive) demonstrate high model efficiency, with an overall accuracy of 88.56%, precision of 90% for Normal, 85% for Moderate, and 88% for Intensive. The overall F-measure is 88.40%, indicating a successful combination of accuracy and completeness in classification. This study is significant as it enables rapid and accurate identification of hypoxic-ischemic encephalopathy in newborns, which is crucial for the timely implementation of appropriate therapeutic measures and improving long-term outcomes for these patients. The application of such advanced techniques allows medical personnel to manage treatment more efficiently, reducing the risk of complications and improving the quality of care for newborns with HIE.

The noncovalent interactions between the σ-hole region outside the halogen atom and the nitrogen atom of pyridine and its para-substituted derivatives are the focus of this work. Based on the analyses of the electrostatic potentials, YCF3 (Y = Cl, Br, I) act as halogen bond donors, XC5H4N (X = CH3, H, Cl, CN, NO2) act as halogen bond acceptors, and the binary halogen-bonded complexes XC5H4N···YCF3 have been designed and investigated by B3LYP-D3/aug-cc-pVDZ calculations together with the aug-cc-pVDZ-PP basis set for iodine. When the halogen bond acceptor remains unchanged, the interactions between C5H5N and YCF3 (Y = Cl, Br, I) increase with the order of Y = Cl, Br, and I. When the halogen donor ICF3 is fixed, the halogen bonding interactions decrease along the sequence of X = CH3, H, Cl, CN, NO2. Therefore, the halogen bond of the CH3C5H4N···ICF3 complex is the strongest. The interactions between Lewis acid YCF3 (Y = Cl, Br, I) and pyridine and para-substituted pyridine are closed-shell and noncovalent interactions. On the one hand, when the halogen bond acceptor XC5H4N is fixed, with the increase of halogen atomic number, the strength of halogen bond increases; on the other hand, when the halogen bond donor ICF3 is fixed, as the electron-withdrawing ability of the electron-withdrawing group (X) increases, the halogen bond gradually weakens.

The \"windmill\" pattern cyclic halogen polymers (XBr)3 (X = Cl, Br, I) and (BrY)n (n = 3-6, Y = Cl, Br, I) have been investigated using the density functional theory. Due to the anisotropic distribution of its electron density, the halogen atom can form halogen-bonded interactions by functioning as both electron donor sites and electron acceptor sites. For (XBr)3 (X = Cl, Br, I) trimers, the Cl···Cl interaction is the weakest, and the I···I interaction is the strongest. For (BrY)n (n = 3-6, Y = Cl, Br, I), the Br···Br halogen bonds are the strongest in (BrY)4 tetramers. We predict that the iodine-4 synthon may allow creation of a self-assembled island during crystal growth. The angle formed by the electron-depleted sigma-hole, the halogen atom and the electron-rich equatorial belt perpendicular to the bond direction, together with the halogen-bond angle, can be used to explain the geometries and strength of the halogen-bond interactions. © 2018 Wiley Periodicals, Inc.

The density and the spectral fingerprint of a compounded blend or composite vary widely depending on the type of the components and their composition. However, the currently used polymer separation techniques, such as density-based and optical sorting systems are not suitable for recovering these materials fully due to the physical-chemical bonding between the components. The application of a novel separation principle creates the opportunity to enrich the blend fractions to neat, homogeneous zones in a melted state by utilising centrifugal force. In this study three different types of plastics: high density polyethylene, polystyrene and polyethylene terephthalate were deeply investigated in order to understand the separability of their blends as a function of rotation time and melt temperature. The results showed that the separation of polymer mixtures and blends depends strongly on the viscosity and bulk density at a given temperature, and the initial particle size also has a significant impact.

For inorganic benzenes C3N3X3 and B3O3X3 (X = H, F, CN), the positive electrostatic potentials (π-hole) were discovered above and below the inorganic benzene ring center. Then, the π-hole interactions between the inorganic benzenes and NCH have been designed and investigated by MP2/aug-cc-pVDZ calculations. In this paper, the termolecular complexes B3O3X3···NCH···NCH, C3N3X3···NCH···NCH (X = H, F, CN) were also designed to illustrate the enhancing effects of the H···N hydrogen bond on the π-hole interactions. The π-hole interaction energy was influenced by the strength of different electron-withdrawing substituents of inorganic benzenes, gradually increasing in the order of X = H, F, CN. What\'s more, the π electron densities account for 71~88% of the total electron densities, indicating the strength of interaction energy is mainly determined by π-type electron densities. Graphical abstract The termolecular complexes B3O3X3···NCH···NCH, C3N3X3···NCH···NCH (X = H, F, CN) were designed to illustrate the enhancing effects of the H···N hydrogen bond on the π-hole interactions.

Similar to σ-hole interactions, the π-hole interaction has attracted much attention in recent years. According to the positive electrostatic potentials above and below the surface of inorganic heterocyclic compounds S2N2 and three SN2P2 isomers (heterocyclic compounds 1-4), and the negative electrostatic potential outside the X atom of XH3 (X = N, P, As), S2N2/SN2P2⋯XH3 (X = N, P, As) complexes were constructed and optimized at the MP2/aug-cc-pVTZ level. The X atom of XH3 (X = N, P, As) is almost perpendicular to the ring of the heterocyclic compounds. The π-hole interaction energy becomes greater as the trend goes from 1⋯XH3 to 4⋯XH3. These π-hole interactions are weak and belong to \"closed-shell\" noncovalent interactions. According to the energy decomposition analysis, of the three attractive terms, the dispersion energy contributes more than the electrostatic energy. The polarization effect also plays an important role in the formation of π-hole complexes, with the contrasting phenomena of decreasing electronic density in the π-hole region and increasing electric density outside the X atom of XH3 (X = N, P, As). Graphical abstract Computed density difference plots for the complexes 3⋯NH 3 (a 1), 3⋯PH 3 (b 1), 3⋯AsH 3 (c 1) and electron density shifts for the complexes 3⋯NH 3 (a 2), 3⋯PH 3 (b 2),3⋯AsH 3 (c 2) on the 0.001 a.u. contour.

The three-dimensional visualization model of human body duct is based on virtual anatomical structure reconstruction with duct angiography, which realizes virtual model transferred from two-dimensional, planar and static images into three-dimensional, stereoscopic and dynamic ones repectively. In recent years, the multi-duct segmentation and division of the same specimen (or organ) is the focus of attention shared by surgeons and clinical anatomists. On the basis of 4.22 g/cm3 body bone density, this study has screened out metal oxide contract agent with different density for infusion and modeling, as well as compared and analyzed the effects of three-dimensional image of CT virtual bronchoscopy (CTVB), three-dimensional image of CT maximum intensity projection and three-dimensional model. This experiment result showed synchronously infusing multi-duct of same specimen (or organ) with contrast agent in different densities could reconstruct three-dimensional models of all ducts once only and adjust threshold to develop single or multiple ducts. It was easier to segment and observe the duct structure, anastomosis, directions and crossing in different parts, which was beyond comparison with three-dimensional image of CTVB. Although the existing three-dimensional duct reconstruction techniques still cannot be applied in living bodies temporarily, this study focused on a creative design of ducts segmentation in different density, which proposed a new experimental idea for developing multi-duct three-dimensional model in living body in the future. It will play a significant role in disease diagnosis and individual design in surgical treatment program. Therefore, this study observes the three-dimensional status of human duct with the application of contrast agent fillers in different density, combined with three-dimensional reconstruction technology. It provides an innovative idea and method for constructing three-dimensional model of digital multi-duct specimen, and the ultimate goal is to develop the digitized virtual human and precise medical treatment better and faster.

The positive electrostatic potentials (ESP) outside the σ-hole along the extension of OP bond in OPH3 and the negative ESP outside the nitrogen atom along the extension of the CN bond in NCX could form the Group V σ-hole interaction OPH3 ⋯NCX. In this work, the complexes NCY⋯OPH3 ⋯NCX and OPH3 ⋯NCX⋯NCY (X, YF, Cl, Br) were designed to investigate the enhancing effects of Y⋯O and X⋯N halogen bonds on the P⋯N Group V σ-hole interaction. With the addition of Y⋯O halogen bond, the VS, max values outside the σ-hole region of OPH3 becomes increasingly positive resulting in a stronger and more polarizable P⋯N interaction. With the addition of X⋯N halogen bond, the VS, min values outside the nitrogen atom of NCX becomes increasingly negative, also resulting in a stronger and more polarizable P⋯N interaction. The Y⋯O halogen bonds affect the σ-hole region (decreased density region) outside the phosphorus atom more than the P⋯N internuclear region (increased density region outside the nitrogen atom), while it is contrary for the X⋯N halogen bonds.