Local Structural Parameters Research Articles

Revealing the Role of Ruthenium on the Performance of P2-Type Na0.67Mn1-xRuxO2 Cathodes for Na-Ion Full-Cells.

Herein, P2-type layered manganese and ruthenium oxide is synthesized as an outstanding intercalation cathode material for high-energy density Na-ion batteries (NIBs). P2-type sodium deficient transition metal oxide structure, Na0.67Mn1-xRuxO2 cathodes where x varied between 0.05 and 0.5 are fabricated. The partially substituted main phase where x = 0.4 exhibits the best electrochemical performance with a discharge capacity of ≈170mAhg-1. The in situ X-ray Absorption Spectroscopy (XAS) and time-resolved X-ray Diffraction (TR-XRD) measurements are performed to elucidate the neighborhood of the local structure and lattice parameters during cycling. X-ray photoelectron spectroscopy (XPS) revealed the oxygen-rich structure when Ru is introduced. Density of States (DOS) calculations revealed the Fermi-Level bandgap increases when Ru is doped, which enhances the electronic conductivity of the cathode. Furthermore, magnetization calculations revealed the presence of stronger Ru─O bonds and the stabilizing effect of Ru-doping on MnO6 octahedra. The results of Time-of-flight secondary-ion mass spectroscopy (TOF-SIMS) revealed that the Ru-doped sample has more sodium and oxygenated-based species on the surface, while the inner layers mainly contain Ru-O and Mn-O species. The full cell study demonstrated the outstanding capacity retention where the cell maintained 70% of its initial capacity at 1C-rate after 500 cycles.

Numerical analysis of catalytic reaction kinetics in methanol steam reformer with variable cross-sectional channel

ABSTRACT Methanol steam reforming (MSR) is a hydrogen production method recognized for its low harmful emissions and high cost-effectiveness. In this study, a three-dimensional numerical model of MSR within channels of variable cross-section. A quantitative relationship between local equilibrium constants and channel structural parameters was established based on the partial pressures of the components. Additionally, the mechanisms by which variable cross-sectional channel structural parameters regulate MSR reaction performance were quantitatively analyzed, considering fluid dynamics, hydrogen production efficiency, and chemical kinetics rates. The results indicate that the kinetic rate of MSR and local equilibrium constants are significantly influenced by the modulation of variable cross-sectional channel structural parameters, with a maximum variation of 50.6%. A positive correlation between methanol conversion rate and the local equilibrium constant of MSR was observed. Utilizing channel structural parameters to enhance MSR led to an 8.75% increase in methanol conversion rate within the same reaction volume. These conclusions may provide theoretical support for regulating volumetric reactions through variable cross-sectional channel structural parameters.

Pressure-induced collapsed tetragonal transition in optimally Na-doped CaFe2As2\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$${\ ext{CaFe}}_{2} {\ ext{As}}_{2}$$\\end{document}

A comprehensive first-principles study on electronic structure of optimally doped Ca0.33Na0.67Fe2As2\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$${\\hbox {Ca}_{0.33}\\hbox {Na}_{0.67}\\hbox {Fe}_2\\hbox {As}_2}$$\\end{document} under hydrostatic pressures in the presence of magnetic configurations is presented. A magneto-structural transition from a tetragonal to a collapsed tetragonal phase at 3 GPa hydrostatic pressure is predicted in double-stripe antiferromagnetic configuration that corroborates experimental observations. As the system enters the non-superconducting collapsed phase, significant deviations occur in the local structural parameters compared to those at optimal Tc\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$${\\it{T}}_{c}$$\\end{document} values. This transition coincides with a sharp decrease in As density of states (DOS), accompanied by Fe magnetic moment collapse and substantial Fe square plane charge density modification. The structural transition induces a comprehensive reconstruction of the electronic structure, marked by distorted FeAs4\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$\\hbox {FeAs}_{4}$$\\end{document} tetrahedra, potentially leading to unfavourable nesting conditions, and complete suppression of magnetism, correlating with the observed disappearance of superconductivity. Increasing pressure leads to a rise in crystal field splitting, influencing the spin-state transition in Ca0.33Na0.67Fe2As2\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$${\\hbox {Ca}_{0.33}\\hbox {Na}_{0.67}\\hbox {Fe}_2\\hbox {As}_2}$$\\end{document}, ultimately resulting in a shift from tetragonal to non-magnetic collapsed tetragonal phase as the Fe2+\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$\\hbox {Fe}^{2+}$$\\end{document} spin state transitions to a low spin state. This demonstrates the intricate interplay between crystal field splitting, external pressure, and spin dynamics, highlighting the significant impact of magneto-volume effects on the structural phase of material under pressure.

No more doubts about four NH-tautomers formation: 5,10-diaryl-corroles case theoretical study

The possibility of four NH-tautomers formation in asymmetrically substituted 5,10-diaryl-corrole free bases has been studied. The molecular conformation optimization has been carried out for four NH-tautomers in both the ground singlet S0 and the lowest excited triplet T1 states with the density functional theory, and the sets of integral and local structure parameters have been evaluated. The results unambiguously demonstrate that each of the four NH-tautomers has its unique molecular conformation. However, the ground state energies of the NH-tautomers were found to differ strongly as a function of the rotation degree of freedom of aryl substituents. Almost the same ground state energies of all NH-tautomers have been found for the substitution with sterically constrained mesityl groups. In contrast, a large energy gap has been revealed between two pairs of NH-tautomers in case of substitution with freely rotating phenyl groups. Therefore, in the former case, the relative populations of all four NH-tautomers are of the same order of magnitude and all four NH-tautomers coexist, but only two NH-tautomers are expected in the latter at room temperatures. The aromaticity degree and the [Formula: see text]-conjugation pathways have been evaluated for each of four NH-tautomers in both ground S0 and lowest excited triplet T1 states, and similar behavior was found for the pairs of NH-tautomers those protons are localized either in the dipyrromethene fragment or in the dipyrrole fragment of the macrocycle. All NH-tautomers were found to be aromatic in the ground state, but the inversion of aromaticity takes place in the lowest triplet T1 state for all of them. Finally, the energies of the four frontier molecular orbitals have been compared and analyzed in the framework of possible spectral differences between the NH-tautomers.

Probing Bond Length and Compositional Disorder in β‐(AlxGa1−x)2O3 Alloys Using Extended X‐Ray Absorption Fine Structure Spectroscopy

Local structure of β‐(AlxGa1−x)2O3 alloys with Al contents is determined from extended X‐ray absorption fine structure spectroscopy (EXAFS). A model to fit the EXAFS data for monoclinic β‐(AlxGa1−x)2O3 is suggested to independently determine local structure parameters. An increase in compositional disorder corresponding to the near neighbors (NNs) for lower Al contents establishes that the Al atom does occupy tetrahedron sites in addition octahedron sites even for smaller Al contents. NNs and next‐nearest neighbor (NNN) bond lengths corresponding to tetrahedron and octahedron coordinated gallium (Ga) atoms with surrounding oxygen (O) atoms as well as tetrahedron–tetrahedron/octahedron–octahedron coordinated GaGa atoms on average decrease with Al content up to x = 33.3% and then they saturates with further increase in Al content. However, tetrahedron–octahedron coordinated GaGa atoms move far apart with Al content up to x = 33.3% and then it saturates. The physical picture indicates the creation of tetrahedra and octahedra sublattices locally for β‐(AlxGa1−x)2O3, and their sizes decrease, but they move far apart up to a certain Al content. Thereafter, both saturate. Thus, EXAFS provide a clear insight into the evolution of local structure of β‐(AlxGa1−x)2O3 with Al content, which is useful for better understanding of their physical properties.

Structural and electrical properties of Gd and W co-doped La2Mo2O9 as electrolyte for IT-SOFCs

In this study, a modified sol-gel method was employed to synthesize Gd and W co-doped La2Mo2O9 (LMX). The impact of Gd and W co-doping on the pristine LMX lattice was examined using X-Ray diffraction, and the local structural parameters were analyzed through Rietveld refinement. The findings indicate that both the pure and co-doped LMX samples possess a cubic structure with a P213 space group. To investigate the electrical performance of the lanthanum molybdate (La2Mo2O9) both in its pure form and when co-doped with Gd and W, electrochemical impedance spectroscopy was conducted. The results demonstrated that co-doping enhances the conductivity of oxy-ions compared to pure LMX. Specifically, La1.7Gd0.3Mo1.7W0.3O9 (LMXG3) exhibited a higher ionic conductivity of approximately 2 x 10−2 Scm−1 at a temperature of 650 °C, surpassing the conductivity of the pure LMX sample and other co-doped LMX samples. This investigation highlights the potential of the Gd and W co-doped LMX system as a solid electrolyte for intermediate-temperature solid oxide fuel cells (IT-SOFCs).

Theoretical studies on the local structure and spin Hamiltonian parameters for Cu2+ ions in LiTaO3 crystal.

The local structure and spin Hamiltonian parameters (SHPs) g factors (gx , gy , gz ) and the hyperfine structure constants (Ax , Ay , Az ) for Cu2+ doped in the LiTaO3 crystal are theoretically investigated by the perturbation formulas for a 3d9 ion under rhombically elongated octahedral based on the cluster approach. The impurity Cu2+ was assumed to occupy the host trigonally-distorted octahedral Li+ site and experience the Jahn-Teller (JT) distortion from the host trigonal octahedral [TaO6 ]10- to the impurity rhombically elongated octahedral [CuO6 ]10- . Based on the calculations, the impurity-ligand bond lengths parallel and perpendicular to the C2 -axis are found to be R|| (≈ 2.305 Å) and R⊥ (≈ 2.112 Å) for the studied [CuO6 ]10- cluster, with the planar bond angle θ (≈ 78.2°). Meanwhile, the ground-state wave function for Cu2+ center in LiTaO3 was also obtained. The calculated SHPs based on the above local lattice distortions agree well with the experimental data, and the results are discussed.

Symmetry differences of structural connectivity in multiple sclerosis and healthy state

Focal and diffuse cerebral damages occur in Multiple Sclerosis (MS) that promotes profound shifts in local and global structural connectivity parameters, mainly derived from diffusion tensor imaging. Most of the reconstruction analyses have applied conventional tracking algorithms largely based on the controversial streamline count. For a more credible explanation of the diffusion MRI signal, we used convex optimization modeling for the microstructure-informed tractography2 (COMMIT2) framework. All multi-shell diffusion data from 40 healthy controls (HCs) and 40 relapsing-remitting MS (RRMS) patients were transformed into COMMIT2-weighted matrices based on the Schefer-200 parcels atlas (7 networks) and 14 bilateral subcortical regions. The success of the classification process between MS and healthy state was efficiently predicted by the left DMN-related structures and visual network-associated pathways. Additionally, the lesion volume and age of onset were remarkably correlated with the components of the left DMN. Using complementary approaches such as global metrics revealed differences in WM microstructural integrity between MS and HCs (efficiency, strength). Our findings demonstrated that the cutting-edge diffusion MRI biomarkers could hold the potential for interpreting brain abnormalities in a more distinctive way.

Influence of Synthesis Conditions on the Crystal, Local Atomic, Electronic Structure, and Catalytic Properties of (Pr1−xYbx)2Zr2O7 (0 ≤ x ≤ 1) Powders

The influence of Yb3+ cations substitution for Pr3+ on the structure and catalytic activity of (Pr1−xYbx)2Zr2O7 powders synthesized via coprecipitation followed by calcination is studied using a combination of long- (s-XRD), medium- (Raman, FT-IR, and SEM-EDS) and short-range (XAFS) sensitive methods, as well as adsorption and catalytic techniques. It is established that chemical composition and calcination temperature are the two major factors that govern the phase composition, crystallographic, and local-structure parameters of these polycrystalline materials. The crystallographic and local-structure parameters of (Pr1−xYbx)2Zr2O7 samples prepared at 1400 °C/3 h demonstrate a tight correlation with their catalytic activity towards propane cracking. The progressive replacement of Pr3+ with Yb3+ cations gives rise to an increase in the catalytic activity. A mechanism of the catalytic cracking of propane is proposed, which considers the geometrical match between the metal–oxygen (Pr–O, Yb–O, and Zr–O) bond lengths within the active sites and the size of adsorbed propane molecule to be the decisive factor governing the reaction route.

Urban areas in rural landscapes – the importance of green space and local architecture for bat conservation

Urbanization is a highly disperse process, resulting in urban sprawl across landscapes. Within such landscapes, structural heterogeneity may be an important factor for maintaining biodiversity. We investigated the importance of habitat heterogeneity on bats in villages across the Schwäbische Alb, Germany, a progressively urbanized region. Bat activity and diversity were assessed using acoustic monitoring. We characterized habitat composition at the local and neighborhood scale and assessed environmental characteristics of urban density, vegetation cover and architectural features, combining satellite and ground-based measures. Our results revealed that the extent of urban areas determines the occurrence of different bat species, while local spatial, structural, and architectonic parameters at recording sites affected bat activity, feeding activity and social encounters. Larger urban areas with increased proportion of impervious surfaces and newly constructed housing areas were associated with fewer bat species and lower bat activity. Bat activity and feeding were highest in housing areas constructed between 1950-2000 and increased with higher proportions of older, rather openly structured vegetation. Our results clearly show a combined importance of environmental parameters across spatial scales, affecting habitat suitability and quality of rural urban areas for bats. This highlights that strategies for biodiversity inclusion in rural urban planning need to consider both local and neighborhood conditions to support bat diversity and vital bat activity. In particular, it exemplifies future challenges to maintain biodiversity within progressively urbanized rural landscapes, as this needs support by municipalities for maintaining space for nature in areas designated for urban development and also the consciousness by local residents for biodiversity-friendly modernizations.

Structure, Stability, and Acidity of the Uranyl Arsenate Dimer in Aqueous Solution.

The migration of uranium (U) in the surficial environment has received considerable attention. Due to their high natural abundance and low solubility, autunite-group minerals play a key role in controlling the mobility of U. However, the formation mechanism for these minerals has yet to be understood. In this work, we took the uranyl arsenate dimer ([UO2(HAsO4)(H2AsO4)(H2O)]22-) as a model molecule and carried out a series of first-principles molecular dynamics (FPMD) simulations to explore the early stage of the formation of trögerite (UO2HAsO4·4H2O), a representative autunite-group mineral. By using the potential-of-mean-force (PMF) method and vertical energy gap method, the dissociation free energies and the acidity constants (pKa's) of the dimer were calculated. Our results show that the U in the dimer holds a 4-coordinate structure, which is consistent with the coordination environment observed in trögerite mineralogy, in contrast to the 5-coordinate U in the monomer. Furthermore, the dimerization is thermodynamically favorable in solution. The FPMD results also suggest that tetramerization and even polyreactions would occur at pH > 2, as observed experimentally. Additionally, it is found that trögerite and the dimer have very similar local structural parameters. These findings imply that the dimer could serve as an important link between the U-As complexes in solution and the autunite-type sheet of trögerite. Given the nearly identical physicochemical properties of arsenate and phosphate, our findings suggest that uranyl phosphate minerals with the autunite-type sheet may form in a similar manner. This study therefore fills a critical gap in atomic-scale knowledge of the formation of autunite-group minerals and provides a theoretical basis for regulating uranium mobilization in P/As-bearing tailing water.

Low-cost, ecofriendly, and large-scale synthesis of nanostructured Co1−xMnxFe2O4 microgranules with enhanced magnetic performance by chemical spray drying processing

We report, for the first time, the low-cost, eco-friendly, and large-scale synthesis of spray-drying production of Mn-substituted CoFe2O4 (Co1−xMnxFe2O4; x = 0.0–0.2; CMF) microgranules and their structural, morphological, and magnetic properties and performance characteristics in detail. The comprehensive study explored the intimate relationships between cation disorder or inversion degree due to Mn substitution in CoFe2O4 (CF) microgranules and corresponding changes in the structural and magnetic properties. Crystal structure and morphology studies indicate the formation of spherical shape, single cubic mixed inverse spinel structure of all the CMFO- microgranules with a size variation in the range of ⁓6.5–7.5 µm. Small angle X-ray scattering analyses indicate that the nanostructured CMF microgranules exhibit a virtually hard-sphere-like interaction. It is concluded that distortions are related to Co ions at octahedral locations due to Mn substitution in all materials. Raman spectroscopic studies, which corroborate with other structural studies, also reveal that replacing Co with Mn increases the degree of inversion in the cubic inverse spinel structure. Divalent (Co2+, Mn2+) and trivalent (Fe3+, Mn3+) cations are distributed differently across tetrahedral and octahedral sites. In addition to large-scale chemical synthesis, our results demonstrate the enhanced magnetic saturation from 82.27 to 86.18 emu/gm and 77.05–79.87 emu/gm for Co0.9Mn0.1Fe2O4 at 10 K and 300 K, respectively. In order for the proposed architectural design to serve as a crucial building block for a wide range of technological applications and be applicable to a large class of spinel ferrites, we present our attempt to draw the necessary fundamental scientific explanation from the trends in the local structural parameters and magnetic characteristics of CMF nanomaterials.

The need for operando modelling of 27Al NMR in zeolites: the effect of temperature, topology and water.

Solid state (ss-) 27Al NMR is one of the most valuable tools for the experimental characterization of zeolites, owing to its high sensitivity and the detailed structural information which can be extracted from the spectra. Unfortunately, the interpretation of ss-NMR is complex and the determination of aluminum distributions remains generally unfeasible. As a result, computational modelling of 27Al ss-NMR spectra has grown increasingly popular as a means to support experimental characterization. However, a number of simplifying assumptions are commonly made in NMR modelling, several of which are not fully justified. In this work, we systematically evaluate the effects of various common models on the prediction of 27Al NMR chemical shifts in zeolites CHA and MOR. We demonstrate the necessity of operando modelling; in particular, taking into account the effects of water loading, temperature and the character of the charge-compensating cation. We observe that conclusions drawn from simple, high symmetry model systems such as CHA do not transfer well to more complex zeolites and can lead to qualitatively wrong interpretations of peak positions, Al assignment and even the number of signals. We use machine learning regression to develop a simple yet robust relationship between chemical shift and local structural parameters in Al-zeolites. This work highlights the need for sophisticated models and high-quality sampling in the field of NMR modelling and provides correlations which allow for the accurate prediction of chemical shifts from dynamical simulations.

Control over crystal, local atomic and electronic structures of cerium chromates/chromites via the synthesis conditions

The influence exerted by specific synthesis protocol conditions on the crystal, local atomic and electronic structures of various types of Ce chromates/chromites prepared by the coprecipitation is studied using synchrotron X-ray diffraction, X-ray absorption fine structure (XAFS), Raman and Fourier transform infrared (FT-IR) spectroscopies, and simultaneous thermal analysis. Cerium chromate heptahydrate [Ce2+3(Cr+6O4)3(H2O)5]⋅2H2O with the monoclinic structure (sp. gr. P21/c) has been synthesized and characterized structurally for the first time.It has been established that calcination of all types of precursors in air at a temperature ≥ 450 °C leads to the formation of a mixture of CeO2 and Cr2O3 phases. The calcination in vacuum at 1200 °C affords CeCrO3 (with the orthorhombic structure, sp. gr. Pnma(62)), which upon repeated heating to above 650–700 °C in air tends to decompose into CeO2 and Cr2O3 phases. Long-range XRD data correlate well with the results of techniques sensitive to the local structure parameters, such as XAFS, Raman and FT-IR. XANES spectra measured at the Cr K- and Ce L3- edges strongly imply that the synthesis procedures are accompanied by concerted redox transformations Cr6+→ Cr3＋ and Ce3+⟷ Ce4+.

Theoretical Studies of the Local Structure and EPR Parameters of Tetragonally Distorted Tetrahedral Cu2+ Sites in Phosphate Glasses

Theoretical Studies of the Local Structure and EPR Parameters of Tetragonally Distorted Tetrahedral Cu2+ Sites in Phosphate Glasses

Correlation between local structure variations and critical temperature of (Bi1.6Pb0.4Sr2Ca2Cu3O10+δ)1-x(TiO2)x superconductor

TiO2 doping content affects the critical temperature (Tc) and the variations of local structure on Bi1.6Pb0.4Sr2Ca2Cu3O10+δ. The (Bi1.6Pb0.4Sr2Ca2Cu3O10+δ)1-x(TiO2)x samples were fabricated with the solid-state reaction process, where x = 0, 0.002, 0.004, 0.006, 0.008, and 0.01. The Tc values of the samples were obtained by measuring resistivity versus temperature, indicating that Tc gradually decreased with increasing doping content (x). To explain the obtained degradation of Tc, carrier properties, role of interlayer coupling, and local structure were systematically investigated using Azlamozov–Larkin theory and its Lawrence–Doniach modification for strong anisotropic superconductors. The calculation of excess conductivity at the mean field region showed that the c-axis coherence length (ξc) and the effective inter-layering spacing (d) increased with increasing doping content. X-ray diffraction patterns also showed that the bond distances increased with increasing TiO2 content. The copper valence (V) and carrier concentration (p) of the samples were determined by analyzing the Cu L2,3-edge X-ray absorption near edge structure spectra. The values of V and p showed the same trend of decreasing with increasing x. A close correlation between the changes in local structure parameters and degradation of Tc of (Bi1.6Pb0.4Sr2Ca2Cu3O10+δ)1-x(TiO2)x was then probably concluded.

Bandgap characteristics of the two-dimensional missing rib lattice structure

In this paper, the bandgap characteristics of a missing rib lattice structure composed of beam elements are investigated by using the Floquet-Bloch theorem. The tuning of the width and position of the bandgap is achieved by changing the local structural parameters, i.e., the rotation angle, the short beam length, and the beam thickness. In order to expand the regulation of the bandgap, the influence of the material parameters of the crossed long beams inside the structure on the bandgap is analyzed. The results show that the mass density and stiffness of the structure have significant effects on the bandgap, while Poisson’s ratio has no effect on the bandgap. By analyzing the first ten bands of the reference unit cell, it can be found that the missing rib lattice structure generates multiple local resonance bandgaps for vibration reduction, and these bandgap widths are wider. The modal analysis reveals that the formation of the bandgap is due to the dipole resonance of the lattice structure, and this dipole resonance originates from the coupling of the bending deformation of the beam elements. In the band structure, the vibrational mode of the 9th band with a negative slope corresponds to a rotational resonance, which is different from that with the conventional negative slope formed by the coupling of two resonance modes. This study can provide a theoretical reference for the design of simple and lightweight elastic metamaterials, as well as for the regulation of bandgaps and the suppression of elastic waves.

Thermodynamics and structure of supercooled water. II.

Thermodynamic and structural properties of TIP4P/ice water have been studied in detail in the region of the expected occurrence of the second critical point. Various structure order parameters along with the Delaunay tessellation and density histogram have been used with a focus on their ability and mutual consistency to provide the necessary information. Whereas density histograms clearly show the bimodal distribution corresponding to the coexistence of two metastable density states, most of the standard structural parameters provided only information about the increase in the level of molecular order with lowered temperature. Only the parameter called the local structure index and parameters based on the Delaunay tessellation provided information consistent with the density histogram. The bimodality in these parameters has been connected to the anomalous behavior of the isothermal compressibility which increases in the supercooled region gaining the λ-shape form which a sign of the presence of the critical point. In addition, an attempt to link the structures of supercooled water to that of an underlying disordered ice is made.

Application of 3D printed nasal vestibular support in the treatment of anterior nostril stenosis

Objective:To evaluate the efficacy of 3D printed nasal vestibular support on the recovery of nasal ventilation function and nostril shape after nostril stenosis treatment. Methods:Thirty-eight patients with unilateral traumatic nasal vestibular stenosis were selected and treated with 3D printed nasal vestibular support after operation. Subjective evaluation indicators, objective nostril local morphological and structural parameters, and nasal airflow dynamics parameters by numerical simulation were used. To evaluate the nostril morphological and nasal functional recovery after treatment. Results:The subjective nasal congestion and nostril symmetry satisfaction VAS scores of the patients after nasal vestibular support treatment were improved to varying degrees compared with those before surgery; The nostril morphological parameters showed that the Δlong-axis ratio and Δ short-axis ratio were significantly decreased after nasal vestibular support therapy （0.09±0.09 and 0.16±0.13） compared with those before surgery（0.21±0.20 and 0.28±0.21） respectively（P<0.01）. And the cross-sectional area of the nasal valve on the stenotic side nasal cavity increased from（0.40±0.27） cm² before operation to （0.71±0.26） cm² after treatment（P<0.01）; The nasal resistance on the stenosis side nasal cavity also decreased from （0.036±0.024） Pa·s/mL before operation to （0.022±0.008） Pa. s/mL after treatment（P<0.01）, and the total nasal resistance was decreased from （0.033±0.02） Pas/mL before operation to （0.021±0.007）Pa. s/mL after treatment（P<0.01） ; It also showed that NWE（nasal warming efficiency） and NHE（nasal humidification efficiency） on the stenotic side nasal cavity were significantly decreased after nasal vestibular support therapy（[95.92±2.8]% and [94.55±4.17]%） compared with those before surgery （[97.94±1.97 ]% and [96.19±2.94]%） respectively（P<0.01）. Conclusion:The 3D printed nasal vestibular support for postoperative support treatment on patients with anterior nostril stenosis can reflect the advantages of personalized treatment and allow patients to obtain satisfactory results, and the use of individually designed 3D printed nasal vestibular support can make the shape of anterior nostrils and nasal cavity normal ventilation function recover well, its clinical application prospect is worth looking forward to.

Microscopic Origins of the Viscosity of a Lennard-Jones Liquid.

Unlike crystalline solids or ideal gases, transport properties remain difficult to describe from a microscopic point of view in liquids, whose dynamics result from complex energetic and entropic contributions at the atomic scale. Two scenarios are generally proposed: one represents the dynamics in a fluid as a series of energy-barrier crossings, leading to Arrhenius-like laws, while the other assumes that atoms rearrange themselves by collisions, as exemplified by the free volume model. To assess the validity of these two views, we computed, using molecular dynamics simulations, the transport properties of the Lennard-Jones fluid and tested to what extent the Arrhenius equation and the free volume model describe the temperature dependence of the viscosity and of the diffusion coefficient at fixed pressure. Although both models reproduce the simulation results over a wide range of pressure and temperature covering the liquid and supercritical states of the Lennard-Jones fluid, we found that the parameters of the free volume model can be estimated directly from local structural parameters, also obtained in the simulations. This consistency of the results gives more credibility to the free volume description of transport properties in liquids.