Browse Articles

Artificial intelligence for automatic diagnosis and pleomorphic morphological characterization of malignant biliary strictures using digital cholangioscopy

Analytical solution for the hydrodynamic resistance of a disk in a compressible fluid layer with odd viscosity on a rigid substrate

Chiral active fluids can exhibit odd viscosity, a property that breaks the time-reversal and parity symmetries. Here, we examine the hydrodynamic flows of a rigid disk moving in a compressible 2D fluid layer with odd viscosity, supported by a thin lubrication layer of a conventional fluid. Using the 2D Green’s function in Fourier space, we derive an exact analytical solution for the flow around a disk of arbitrary size, as well as its resistance matrix. The resulting resistance coefficients break the Onsager reciprocity, but satisfy the Onsager–Casimir reciprocity to any order in odd viscosity.

Potential of digital technologies in counteracting long-standing deficits in hemodialysis machine training

Abstract Before medical professionals are permitted to use a medical device, they first must be instructed in its use. However, it is well known that this method is hazardous for both the staff and the patients due to its inadequate quality. In order to address this problem, we investigated the potential of digital technologies for enhancing medical device training. For this, we designed and implemented several diverse training methods: (1) conventional training by a medical instructor, (2) video-based training, (3) mobile application training on a tablet, (4) virtual reality training, and (5) augmented reality training. Since each method provides identical training content to the user, we compared the resulting learning outcomes between the methods. The findings indicate that virtual and augmented reality training is superior to conventional training. These digital technologies offer the opportunity to reduce the burden on healthcare professionals and increase patient safety.

Publisher’s Note: “Physically interpretable performance metrics for clustering” [J. Chem. Phys. 161, 244106 (2024)]

Cellpose as a reliable method for single-cell segmentation of autofluorescence microscopy images

Ultrafast dynamics of hot carriers: Theoretical approaches based on real-time propagation of carrier distributions

In recent years, computational approaches which couple density functional theory (DFT)-based description of the electron–phonon and phonon–phonon scattering rates with the Boltzmann transport equation have been shown to obtain the electron and thermal transport characteristics of many 3D and 2D semiconductors in excellent agreement with experimental measurements. At the same time, progress in the DFT-based description of the electron–phonon scattering has also allowed to describe the non-equilibrium relaxation dynamics of hot or photo-excited electrons in several materials, in very good agreement with time-resolved spectroscopy experiments. In the latter case, as the time-resolved spectroscopy techniques provide the possibility to monitor transient material characteristics evolving on the femtosecond and attosecond time scales, the time evolution of photo-excited, nonthermal carrier distributions has to be described. Similarly, reliable theoretical approaches are needed to describe the transient transport properties of devices involving high energy carriers. In this review, we aim to discuss recent progress in coupling the ab initio description of materials, especially that of the electron–phonon scattering, with the time-dependent approaches describing the time evolution of the out-of-equilibrium carrier distributions, in the context of time-resolved spectroscopy experiments as well as in the context of transport simulations. We point out the computational limitations common to all numerical approaches, which describe time propagation of strongly out-of-equilibrium carrier distributions in 3D materials, and discuss the methods used to overcome them.

Bone diagenesis and stratigraphic implications from Pleistocene karst systems

Abstract Bone diagenesis is a complex process that modifies bone components in response to burial conditions. These modifications help to understand deposit formation and classify fossils by stratigraphy. The combined techniques of X-ray diffraction with Rietveld refinement and infrared spectroscopy were used to study the bone diagenetic processes along the complete stratigraphic sequence of Galería site (Sierra de Atapuerca, Spain). Eleven chemometric indices considering the different bone components (phosphates, carbonates, organic phase), together with the apatite unit cell parameters and cell volume were evaluated by 9 machine learning algorithms for bone diagenesis/stratigraphic classification. The results showed differences along the stratigraphic sequence due to changes in the apatite structure chemistry (i.e., F− and OH−), producing a gradual shift of the unit cell volume (from 531.9 to 526.1 Å3) from GII to GIV associated with coupled dissolution–precipitation processes. Two diagenetic pathways are indicated: The lowest unit (GII) is characterized by leaching and carbonate loss in bone, suggesting an acidic and wet burial environment with the formation of authigenic phosphate minerals. The uppermost units (GIII-GIV) show bone apatite undergoing F− and CO3 incorporation, suggesting a slightly alkaline and drier environment. These differences enabled the development of classification models to understand deposit formation dynamics and also recontextualize dissociated fossil bones.

Stochastic resonance in vibrational polariton chemistry

In this work, we systematically investigate the impact of ambient noise intensity on the rate modifications of ground-state chemical reactions in an optical cavity under vibrational strong-coupling conditions. To achieve this, we utilize a numerically exact open quantum system approach—the hierarchical equations of motion in twin space, combined with a flexible tree tensor network state solver. Our findings reveal a stochastic resonance phenomenon in cavity-modified chemical reactivities: an optimal reaction rate enhancement occurs at an intermediate noise level. In other words, this enhancement diminishes if ambient noise, sensed by the cavity–molecule system through cavity leakage, is either too weak or excessively strong. In the collective coupling regime, when the cavity is weakly damped, rate enhancement strengthens as more molecules couple to the cavity. In contrast, under strong cavity damping, reaction rates decline as the number of molecules grows.

Intraoperative radiotherapy IORT applicators for treatment of small skin lesions a phantom and planning study

Double ionization potential equation-of-motion coupled-cluster approach with full inclusion of 4-hole–2-particle excitations and three-body clusters

The double ionization potential (DIP) equation-of-motion (EOM) coupled-cluster (CC) method with a full treatment of 4-hole–2-particle (4h–2p) correlations and triply excited clusters, abbreviated as DIP-EOMCCSDT(4h–2p), and its approximate form called DIP-EOMCCSD(T)(a)(4h–2p) have been formulated and implemented in the open-source CCpy package available on GitHub. The resulting codes work with both nonrelativistic and spin-free scalar-relativistic Hamiltonians. By examining the DIPs of a few small molecules, for which accurate reference data are available, we demonstrate that the DIP-EOMCCSDT(4h–2p) and DIP-EOMCCSD(T)(a)(4h–2p) approaches improve the results obtained using the DIP-EOMCC methods truncated at 3h–1p or 4h–2p excitations on top of the CC calculations with singles and doubles.

Changes of metabolic syndrome status alter the risks of cardiovascular diseases, stroke and all cause mortality

Dynamic excitons in organic light-emitting systems

Light-emitting molecules have been extensively studied due to their potential and wide variety of applications from optoelectronic devices to biomedical applications. To fully understand and rationalize the light-emitting process for innovation of next-generation applications, it is vital to reveal the dynamic behavior of excitons, where excited electronic states (locally excited, charge transfer, and charge separated states), spin multiplicity, and motion of atomic nucleus are interacting each other. Here, we will show our recent progress on light-emitting systems developed under the “Dynamic Exciton” project in Japan.

Impact of electron cyclotron wave resonance plasma on defect reduction in ZnO thin films

Excess density as a descriptor for electrolyte solvent design

Electrolytes mediate interactions between the cathode and anode and determine the performance characteristics of batteries. The mixtures of multiple solvents are often used in electrolytes to achieve the desired properties, such as viscosity, dielectric constant, boiling point, and melting point. Conventionally, multi-component electrolyte properties are approximated with linear mixing, but in practice, significant deviations are observed. Excess quantities can provide insights into the molecular behavior of the mixture and could form the basis for designing high-performance electrolytes. Here, we investigate the excess density of commonly used Li-ion battery solvents, such as cyclic carbonates, linear carbonates, ethers, and nitriles with molecular dynamics simulations. We additionally investigate electrolytes consisting of these solvents and a salt. The results smoothly vary with mole percent and are fit to permutation-invariant Redlich–Kister polynomials. The mixtures of similar solvents, such as cyclic–cyclic carbonate mixtures, tend to have excess properties that are lower in magnitude compared to the mixtures of dissimilar substances, such as carbonate–nitrile mixtures. We perform experimental testing using our automated test stand, Clio, to provide validation to the observed simulation trends. We quantify the structure similarity using smooth overlap of atomic position fingerprints to create a descriptor for excess density, enabling the design of electrolyte properties. To a first approximation, this will allow us to estimate the deviation of a mixture from ideal behavior based solely upon the structural dissimilarity of the components.

Chlorogenic acid inhibits Pseudomonas toxin pyocyanin and activates mitochondrial UPR to protect host against pathogen infection

Surface polarization strongly influences electrostatics in a nonlocal medium

Electrostatics in the solution phase is governed by free electrical charges such as ions, as well as by bound charges that arise when a polarizable medium responds to an applied field. In a local medium, described by a constant dielectric permittivity, the sign of the far-field electrostatic potential distribution around an object is governed by its electrical charge. We demonstrate significant departures from this expectation in a nonlocal medium characterized by a wave vector-dependent dielectric function. Here, surface polarization due to the solvent, or indeed non-solvent dipoles, may wield significant influence at large distances. The polarization correlation length may not only significantly augment the effective screening length but we also show that the electrical contribution from polarization can compete with and even invert the sign of the electrical potential and the field arising from charge alone. These results hold ramifications for a range of apparently anomalous electrically governed observations, such as underscreening, electrophoretic mobilities of charge-neutral objects, and long-ranged attraction between like-charged entities in water and other solvents.

Bioinformatics analysis and validation of novel biomarkers and competitive endogenous RNA networks involved in pyroptosis in diabetic nephropathy

Strong parity-violation effects induced by large-amplitude motions: A quantum-dynamics study of substituted chiral methanols

An enhanced mechanism is proposed for the large-amplitude-motion-induced parity-violating frequency by integrating the exact quantum dynamics method with the relativistic electronic structure theory. The torsional wavefunctions and parity-violating (PV) frequency shifts are obtained by using the exact quantum dynamics method. The potential energy curve and PV energy along the torsional coordinates are calculated using the extended atomic mean-field two-component Hamiltonian. The predicted PV frequency shift for the torsional transition of CFClBrOH is ∼100 times larger than that of the conventional C–F stretching mode of CHFClBr. The maximum PV frequency shift (3.2 Hz) is obtained in the CHBrIOH molecule.

Performance of homozygosity by descent in two mice lines divergently selected for birth weight environmental variability

Nonempirical dielectric dependent hybrid as an accurate starting point for the single shot <i>G</i>0<i>W</i>0 calculation of chalcopyrite semiconductors

The accuracy of quasiparticle corrections in a single-shot G0W0 calculation relies heavily on the preceding eigensystem of density functional theory (DFT). An incorrect energy spectrum obtained from the DFT calculation can result in an inaccurate quasiparticle G0W0 bandgap. This study explicitly investigates the bandgaps of chalcopyrite semiconductors within G0W0, considering various DFT approximations, including semilocal, hybrid, and nonempirical screened dielectric-dependent hybrid (DDH) as the starting point for G0W0 calculation. The superiority of G0W0 on top of screened DDH is evident in achieving highly accurate bandgaps for chalcopyrite semiconductors. In addition, when the Bethe–Salpeter equation is solved, the optical absorption spectra derived from these calculations are remarkably precise. This study demonstrates that nonempirical G0W0@DDH serves as a cost-effective and precise tool for various applications related to chalcopyrite semiconductors, particularly in cases where a self-consistent GW (scGW) calculation is challenging.