Local Function Research Articles

Monitoring the Sleep Respiratory Rate with Low-Cost Microcontroller Wi-Fi in a Controlled Environment

Sleep apnea, characterized by breathing interruptions or slow breathing at night, can cause various health issues. Detecting respiratory rate (RR) using Wireless Fidelity (Wi-Fi) can identify sleep disorders without physical contact avoiding sleep disruption. However, traditional methods using Network Interface Cards (NICs) like the Intel Wi-Fi Link 5300 NIC are often costly and limited in channel state information (CSI) resolution. Our study introduces an effective strategy using the affordable ESP32 single-board computer for tracking RR through detailed analysis of Wi-Fi signal CSI. We developed a technique correlating Wi-Fi signal fluctuations with RR, employing signal processing methods—Hampel Filtering, Gaussian Filtering, Linear Interpolation, and Butterworth Low Pass Filtering—to accurately extract relevant signals. Additionally, noise from external movements is mitigated using a Z-Score for anomaly detection approach. We also implemented a local peak function to count peaks within an interval, scaling it to bpm for RR identification. RR measurements were conducted at different rates—Normal (12–16 bpm), Fast (>16 bpm), and Slow (<12 bpm)—to assess the effectiveness in both normal and sleep apnea conditions. Tested on data from 8 participants with distinct body types and genders, our approach demonstrated accuracy by comparing modeled sleep RR against actual RR measurements from the Vernier Respiration Monitor Belt. Optimal parameter settings yielded an overall average mean absolute deviation (MAD) of 2.60 bpm, providing the best result for normal breathing (MAD = 1.38). Different optimal settings were required for fast (MAD = 1.81) and slow breathing (MAD = 2.98). The results indicate that our method effectively detects RR using a low-cost approach under different parameter settings.

Distributed Optimization-Based Path Planning for Multiple Unmanned Surface Vehicles to Pass through Narrow Waters

Safety and efficiency are important when Unmanned Surface Vehicles (USVs) pass through narrow waters in complex marine environments. This paper considers the issue of path planning for USVs passing through narrow waterways. We propose a distributed optimization algorithm based on a polymorphic network architecture, which maintains connectivity and avoids collisions between USVs while planning optimal paths. Firstly, the initial path through the narrow waterway is planned for each USV using the narrow water standard route method, and then the interpolating spline method is used to determine its corresponding functional form and rewrite the function as a local cost function for the USV. Secondly, a polymorphic network architecture and a distributed optimization algorithm were designed for multi-USVs to maintain connectivity and avoid collisions between USVs, and to optimize the initial paths of the multi-USV system. The effectiveness of the algorithm is demonstrated by Lyapunov stability analysis. Finally, Lingshui Harbor of Dalian Maritime University and a curved narrow waterway were selected for the simulation experiments, and the results demonstrate that the paths planned by multiple USVs were optimal and collision-free, with velocities achieving consistency within a finite time.

P1–xTa8+xN13 (x = 0.1–0.15): A Phosphorus Tantalum Nitride Featuring Mixed‐Valent Tantalum and P/Ta Disorder Visualized by Scanning Transmission Electron Microscopy

We report on the synthesis, crystal, and electronic structure, as well as the magnetic, and electric properties of the phosphorus‐containing tantalum nitride P1–xTa8+xN13 (x = 0.1–0.15). A high‐pressure high‐temperature reaction (8 GPa, 1400 °C) of Ta3N5 and P3N5 with NH4F as a mineralizing agent yields the compound in the form of black, rod‐shaped crystals. Single‐crystal X‐ray structure elucidation (space group C2/m (no. 12), a = 16.202(3), b = 2.9155(4), c = 11.089(2) Å, β = 126.698(7)°, Z = 2) shows a network of face‐ and edge‐sharing Ta‐centered polyhedra that contains small vacant channels and PN6 octahedra strands. Atomic resolution transmission electron microscopy reveals an unusual P/Ta disorder. Mixed‐valent tantalum atoms exhibit interatomic distances similar to those in metallic tantalum, however, the electrical resistivity is quite high in the order of 10‑1 Ω cm. The density of states and the electron localization function indicate localized electrons in both covalent and ionic bonds between P/Ta and N atoms, combined with less localized electrons that do not contribute to interatomic bonds.

Towards first-principles predict of doped α-Ga2O3 based structural and electrical properties

The α-Ga2O3 holds significant research value on high power device applications for its superior breakdown voltage performance. However, research concerning the doping of α-Ga2O3 remains scant, and the optimal dopant remains unidentified. To identify a potential n-type dopant, a theoretical study of the effects of group IV atoms (Si, Ge, Sn) on doped α-Ga2O3 was evaluated through the first principles calculations. We have systematically explored the lattice deformation, band structure, density of state, charge density difference and electron localization functions. The electron mobility is then evaluated by the deformation potential theory. The lowest formation energy of the Si-doped system suggests it forms the most readily. Meanwhile, Si loses approximately 1.5 times more electrons than Ge and Sn in the doped α-Ga2O3, as evidenced by the charge density difference and electron localization functions. Furthermore, our results reveal that Si is a superior dopant over Ge and Sn. It is owing to a small interaction between the Si 3 s state and the Ga 4 s generated host CBM, resulting in a minimal effect on the CBM even at high doping levels. The findings of this study have important consequences for improving the doping process of α-Ga2O3 and achieving the development of optoelectronic devices.

Deciphering Pyramidanes: A Quantum Chemical Topology Approach.

C[C4H4], the simplest compound of the [4]-pyramidane family, has so far eluded experimental characterization, although several of its analogs, E[C4(SiMe3)4] in which the E apex atom is a tetrel group element, have been successfully prepared. The non-classical bonding mode of E, similar to that found in propellanes, has prompted a considerable number of theoretical studies to unravel the nature of the apex-base interaction. Here, we contribute to this knowledge by analyzing the electron localization function (ELF) and classical QTAIM descriptors; as well the statistical distribution of electrons in atomic regions by means of the so-called electron distribution functions (EDFs), calculation of multicenter indices (MCI) as aromaticity descriptors and by performing orbital invariant energy decompositions with the interacting quantum atoms (IQA) approach on a series of E[C4(SiMe3)4] compounds. We find that the bonding evolves from covalent to electrostatic as E changes from C to Pb, with an anomaly when E=Si, which is shown to be the most charged moiety, compatible with an aromatic [C4(SiMe3)4]2- scaffold in the pyramidane base.

Eighth-Order Numerov-Type Methods Using Varying Step Length

This work explores a well-established eighth-algebraic-order numerical method belonging to the explicit Numerov-type family. To enhance its efficiency, we integrated a cost-effective algorithm for adjusting the step size. After each step, the algorithm either maintains the current step length, halves it, or doubles it. Any off-step points required by this technique are calculated using a local interpolation function. Numerical tests involving diverse problems demonstrate the significant efficiency improvements achieved through this approach. The method is particularly effective for solving differential equations with oscillatory behavior, showcasing its ability to maintain high accuracy with fewer function evaluations. This advancement is crucial for applications requiring precise solutions over long intervals, such as in physics and engineering. Additionally, the paper provides a comprehensive MATLAB-R2018a implementation, facilitating ease of use and further research in the field. By addressing both computational efficiency and accuracy, this study contributes a valuable tool for the numerical analysis community.

Exploring the Effects of Intersubunit Interface Mutations on Virus-Like Particle Structure and Stability.

Virus-like particles (VLPs) from bacteriophage MS2 provide a platform to study protein self-assembly and create engineered systems for drug delivery. Here, we aim to understand the impact of intersubunit interface mutations on the local and global structure and function of MS2-based VLPs. In previous work, our lab identified locally supercharged double mutants [T71K/G73R] that concentrate positive charge at capsid pores, enhancing uptake into mammalian cells. To study the effects of particle size on cellular internalization, we combined these double mutants with a single point mutation [S37P] that was previously reported to switch particle geometry from T = 3 to T = 1 icosahedral symmetry. These new variants retained their enhanced cellular uptake activity and could deliver small-molecule drugs with efficacy levels similar to our first-generation capsids. Surprisingly, these engineered triple mutants exhibit increased thermostability and unexpected geometry, producing T = 3 particles instead of the anticipated T = 1 assemblies. Transmission electron microscopy revealed various capsid assembly states, including wild-type (T = 3), T = 1, and rod-like particles, that could be accessed using different combinations of these point mutations. Molecular dynamics experiments recapitulated the structural rationale in silico for the single point mutation [S37P] forming a T = 1 virus-like particle and showed that this assembly state was not favored when combined with mutations that favor rod-like architectures. Through this work, we investigated how interdimer interface dynamics influence VLP size and morphology and how these properties affect particle function in applications such as drug delivery.

Structure and interactions of CO2 with reline (a 1:2 choline chloride – Urea mixture) according to quantum chemical calculations and molecular dynamics simulation

Quantum chemical DFT calculations [B3LYP+GD3/6-311++g(2d,2p)] of the structure and interactions in various complexes of CO2 molecule with a choline cation, a chloride anion, urea molecules, a choline chloride ion pair and a 1:2 choline chloride – urea complex were carried out. The contributions of Coulomb and van der Waals interactions were calculated. The QTAIM method was used to evaluate the strength of various bonds. A molecular dynamics simulation of CO2 molecules in reline in the NPT ensemble (1 atm, 298 K) was also carried out. The radial distribution functions of the particle centers of mass, local mole fraction functions, spatial distribution functions, and density profiles were calculated. Stronger interactions, compared to the other DES components, were observed in case of the chloride anion and the CO2 molecule according to the DFT calculations. However, in the system, stronger interactions were observed between the chloride anion and the system components, namely NHCl and OHCl hydrogen bonds. This made the chloride anion inaccessible and unable to interact with the CO2 molecule, according to the MD simulation results. Additionally, the presence of a fairly extensive surface layer containing DES and CO2 molecules was shown.

Topological structures and adsorption properties of the [Fe4S4] clusters

The [Fe4S4] compositions are ubiquitous in biological systems as integral parts of the complex catalytic mechanisms as in hydrogenases and nitrogenases. The current reports about [Fe4S4] species are based on the cube-like structure framework. Here, the topological structures, stability and electronic properties of gas phase [Fe4S4]+, [Fe4S4]0 and [Fe4S4]− are analyzed. It is found that ground state structures of these three clusters have similar cubic cages but different symmetries and spin multiplicities. The molecular dynamics simulations demonstrate that the cubic cage remains thermodynamically stable at 700 K. The density of states show that the charge state is the key to affect electronic behaviors of them even under the same structural framework. The molecular orbitals show that the LUMO orbitals are distributed throughout whole structures, showing great delocalized characteristics, especially for the anionic [Fe4S4]−, while the HOMO orbits are mainly localized in Fe-S bonds, which are also confirmed by the electron localization function analyses. After one CO molecule is adsorbed on these clusters, it prefers to locate at the Fe atoms. Moreover, the C–O bond length and vibration frequency of the [Fe4S4]−-CO undergone a significant red shift. Our work shows that the [Fe4S4]− may act as a potential catalyst for activating the C–O bond.

Polarized Raman, infrared and dielectric spectra of lead-free K0.5Na0.5NbO3 piezoelectric system: insights from ab-initio theoretical and experimental studies

The K0.5Na0.5NbO3 (KNN) system has emerged as one of the most promising lead-free piezoelectric over the years. In this work, we perform a comprehensive investigation of electronic structure, lattice dynamics and dielectric properties of room temperature phase of KNN by combining ab-initio DFT based theoretical analysis and experimental characterization. We assign the symmetry labels to KNN vibrational modes and obtain ab-initio polarized Raman spectra, Infrared reflectivity, Born-effective charge tensors, oscillator strengths etc. The KNN ceramic samples are prepared using conventional solid-state method and Raman and UV–Vis diffuse reflectance spectra are obtained. The computed Raman spectrum is found to agree well with the experimental spectrum. In particular, the results suggest that the mode in range ∼840–870 cm−1 reported in the experimental studies is longitudinal optical with A1 symmetry. The Raman mode intensities are calculated for different light polarization set-ups that suggests the observation of different symmetry modes in different polarization set-ups. The electronic structure of KNN is investigated and optical absorption spectrum is obtained. Further, the performances of DFT semi-local, meta-GGA and hybrid exchange-correlations functionals, in the estimation of KNN band gaps are investigated. The KNN bandgap computed using GGA-1/2 and HSE06 hybrid functional schemes are found to be in excellent agreement with the experimental value. The COHP, electron localization function and Bader charge analysis is also performed to deduce the nature of chemical bonding in the KNN. Overall, our study provides several bench-mark important results on KNN that have not been reported so far.

MEDT analysis of mechanism and selectivities in non-catalyzed and lewis acid-catalyzed diels–alder reactions between R-carvone and isoprene

Within the context of Molecular Electronic Density Theory (MEDT), this study investigates the Diels–Alder reaction among isoprene (2) and R-carvone (1R) applying DFT simulations, with and without Lewis acid (LA) catalysis. The results show that carvone (1R) acts as an electrophile and isoprene (2) as a nucleophile in a polar process. LA catalysis increases the electrophilicity of carvone, thereby improving the reactivity and selectivity of the reaction by reducing the activation Gibbs free energy. Parr functions reveal that the C5=C6 double bond is more reactive than the C9=C10 double bond, indicating chemoselectivity. The examination of the Electron Localization Function (ELF) reveals high regio- and stereoselectivity, indicating an asynchronous mechanism for the LA-catalyzed DA reaction. Furthermore, it is suggested that cycloadduct 3 has great anti-HIV potential because it exhibits lower binding energies than azidothymidine (AZT) in the docking studies of cycloadducts 3 and 4 amongst a primary HIV-1protein (1A8O plus 5W4Q).

ANALISIS KESELAMATAN JALAN DENGAN PENDEKATAN AUDIT KESELAMATAN JALAN PADA JALAN LOKAL DI KOTA TEGAL

Jalan Sultan Hasanudin – KH. Abdul Ghoni, which is located in Tegal City, Central Java, is a road with a secondary local function which is an alternative way to get to primary roads. By being an alternative road, this road section must meet adequate road safety standards. To improve traffic safety, it is necessary to carry out a road safety audit. This research aims to see the level of road safety in Tegal City, specifically on the Jalan Sultan Hasanudin - Jalan KH section. Abdul Ghoni. The method used in this research is descriptive quantitative obtained from the Hawkeye survey and processed using the Hawkeye processing toolkit software to analyze the data. The research results show that the Sultan Hasanudin – KH. Abdul Ghoni, in the aspect of road equipment facilities, there are 7 road equipment facilities in a damaged condition, in the aspect of the level of road unevenness in the medium category it has a percentage of 45% of the total length of the section, and for the aspect of the transverse slope on the Jl. Sultan Hasanuddin – KH. Abdul Ghoni has not met the standard for the transverse slope of asphalt pavement. Improved safety on the Jl. Sultan Hasanudin carried out further handling and improvements to road equipment and road pavement facilities, so that the Jl. Sultan Hasanuddin – KH. Abdul Ghoni does not have the potential to cause traffic accidents due to deficiencies in road infrastructure or dangerous road conditions.

Sufficient conditions for error distance reduction in the [formula omitted]-norm trust region between minimizers of local nonconvex multivariate quadratic approximates

This paper analyzes the sufficient conditions for distance reduction between minimizers of local nonconvex quadratic approximate functions with diagonal Hessian in the ℓ2-norm trust regions after two iterations. Some examples illustrate the theoretical results of this study.

Multimodal abnormalities of brain structures in adolescents and young adults with major depressive disorder: An activation likelihood estimation meta-analysis.

Major depressive disorder (MDD) in adolescents and young adults contributes significantly to global morbidity, with inconsistent findings on brain structural changes from structural magnetic resonance imaging studies. Activation likelihood estimation (ALE) offers a method to synthesize these diverse findings and identify consistent brain anomalies. To identify consistent brain structural changes in adolescents and young adults with MDD using ALE meta-analysis. We performed a comprehensive literature search in PubMed, Web of Science, Embase, and Chinese National Knowledge Infrastructure databases for neuroimaging studies on MDD among adolescents and young adults published up to November 19, 2023. Two independent researchers performed the study selection, quality assessment, and data extraction. The ALE technique was employed to synthesize findings on localized brain function anomalies in MDD patients, which was supplemented by sensitivity analyses. Twenty-two studies comprising fourteen diffusion tensor imaging (DTI) studies and eight voxel-based morphometry (VBM) studies, and involving 451 MDD patients and 465 healthy controls (HCs) for DTI and 664 MDD patients and 946 HCs for VBM, were included. DTI-based ALE demonstrated significant reductions in fractional anisotropy (FA) values in the right caudate head, right insula, and right lentiform nucleus putamen in adolescents and young adults with MDD compared to HCs, with no regions exhibiting increased FA values. VBM-based ALE did not demonstrate significant alterations in gray matter volume. Sensitivity analyses highlighted consistent findings in the right caudate head (11 of 14 analyses), right insula (10 of 14 analyses), and right lentiform nucleus putamen (11 of 14 analyses). Structural alterations in the right caudate head, right insula, and right lentiform nucleus putamen in young MDD patients may contribute to its recurrent nature, offering insights for targeted therapies.

Vacancy-Induced Anionic Electrons in Single-Metal Oxides and Their Possible Applications in Ammonia Synthesis.

Realizating of a low work function (WF) and room-temperature stability in electrides is highly desired for various applications, such as electron emitters, catalysts, and ion batteries. Herein, a criterion based on the electron localization function (ELF) and projected density of states (PDOS) in the vacancy of the oxide electride [Ca24Al28O64]4+(4e-) (C12A7) was adopted to screen out 13 electrides in single-metal oxides. By creating oxygen vacancies in nonelectride oxides, we find out 9 of them showed vacancy-induced anionic electrons. Considering the thermodynamic stability, two electrides with ordered vacancies, Nb3O3 and Ce4O3, stand out and show vacancy-induced zero-dimensional anionic electrons. Both exhibit low WFs, namely 3.1 and 2.3 eV for Nb3O3 and Ce4O3, respectively. In the case of Nb3O3, the ELF at oxygen vacancies decreases first and then increases during the decrease in the total number of electrons in self-consistent calculations due to Nb's multivalent state. Meanwhile, Ce4O3 displays promise for ammonia synthesis due to its low hydrogen diffusion barrier and low activation energy. Further calculations revealed that CeO with disordered vacancies at low concentrations also exhibits electride-like properties, suggesting its potential as a substitute for Ce4O3.

Structural Evolution of Small-Sized Phosphorus-Doped Boron Clusters: A Half-Sandwich-Structured PB15 Cluster.

The present study is a theoretical investigation into the structural evolution, electronic properties, and photoelectron spectra of phosphorus-doped boron clusters PBn0/- (n = 3-17). The results of this study revealed that the lowest energy structures of PBn- (n = 3-17) clusters, except for PB17-, exhibit planar or quasi-planar structures. The lowest energy structures of PBn (n = 3-17), with the exceptions of PB7, PB9, and PB15, are planar or quasi-planar. The ground state of PB7 has an umbrella-shaped structure, with C6V symmetry. Interestingly, the neutral cluster PB15 has a half-sandwich-like structure, in which the P atom is attached to three B atoms at one end of the sandwich, exhibiting excellent relative and chemical stability due to its higher second-order energy difference and larger HOMO-LUMO energy gap of 4.31 eV. Subsequently, adaptive natural density partitioning (AdNDP) and electron localization function (ELF) analyses demonstrate the bonding characteristics of PB7 and PB15, providing support for the validity of their stability. The calculated photoelectron spectra show distinct characteristic peaks of PBn- (n = 3-17) clusters, thus providing theoretical evidence for the future identification of doped boron clusters. In summary, our work has significant implications for understanding the structural evolution of doped boron clusters PBn0/- (n = 3-17), motivating further experiments regarding doped boron clusters.

Covalent Triazine Based Frameworks with Donor-Donor-π-Acceptor Structures for Dendrite-Free Lithium Metal Batteries.

The appearance of disordered lithium dendrites and fragile solid electrolyte interfaces (SEI) significantly hinder the serviceability of lithium metal batteries. Herein, guided by theoretical predictions, a multi-component covalent triazine framework with partially electronegative channels (4C-TA0.5TF0.5-CTF) is incorporated as a protective layer to modulate the interface stability of the lithium metal batteries. Notably, the 4C-TA0.5TF0.5-CTF with optimized electronic structure at the molecular level by fine-tuning the local acceptor-donor functionalities not only enhances the intermolecular interaction thereby providing larger dipole moment and improved crystallinity and mechanical stress, but also facilitates the beneficial effect of lithiophilic sites (C-F bonds, triazine cores, C=N linkages and aromatic rings) to further regulate the migration of Li+ and achieve a uniform lithium deposition behavior as determined by various in-depth in/ex situ characterizations. Due to the synergistic effect of multi-component organic functionalities, the 4C-TA0.5TF0.5-CTF modified full cells perform significantly better than the common two/three-component 2C-TA-CTF and 3C-TF-CTF electrodes, delivering an excellent capacity of 116.3 mAh g-1 (capacity retention ratio: 86.8 %) after 1000 cycles at 5 C and improved rate capability. This work lays a platform for the prospective molecular design of improved organic framework relative artificial SEI for highly stable lithium metal batteries.

Efficient Scheme for the Economic Heston–Hull–White Problem Using Novel RBF-FD Coefficients Derived from Multiquadric Function Integrals

This study presents an efficient method using the local radial basis function finite difference scheme (RBF-FD). The innovative coefficients are derived from the integrals of the multiquadric (MQ) function. Theoretical convergence rates for the coefficients used in function derivative approximation are provided. The proposed scheme utilizes RBF-FD estimations on three-point non-uniform stencils to construct the final approximation on a tensor grid for the 3D Heston–Hull–White (HHW) PDE, which is relevant in economics and mathematical finance. Numerical evidence and comparative analyses validate the results and the proposed scheme.

Chemically Accurate Singlet-Triplet Gaps of Arylcarbenes from Local Hybrid Density Functionals.

Singlet-triplet (ST) gaps are key descriptors of carbenes, because their properties and reactivity are strongly spin-dependent. However, the theoretical prediction of ST gaps is challenging and generally thought to require elaborate correlated wave function methods or double-hybrid density functionals. By evaluating two recent test sets of arylcarbenes (AC12 and AC18), we show that local hybrid functionals based on the "common t" local mixing function (LMF) model achieve mean absolute errors below 1 kcal/mol at a computational cost only slightly higher than that of global hybrid functionals. An analysis of correlation contributions to the ST gaps suggests that the accuracy of the common t-LMF model is mainly due to an improved description of nondynamical correlation which, unlike exchange, is not additive in each spin-channel. Although spin-nonadditivity can be achieved using the local spin polarization alone, using the "common", i.e., spin-unresolved, iso-orbital indicator t for constructing the LMF is found to be critical for consistent accuracy in ST gaps of arylcarbenes. The results support the view of LHs as vehicles to improve the description of nondynamical correlation rather than sophisticated exchange mixing approaches.

Current Indications and Future Direction in Heat Therapy for Musculoskeletal Pain: A Narrative Review

Background: Musculoskeletal pain is a non-negligible multifaceted condition affecting more than 30% of the global population. Superficial heat therapy (HT), through increasing tissue temperatures, plays a role in increasing local metabolism and function and relieving pain. Knee (KP) and sports pain represent two relevant fields of superficial HT application. Methods: In the present paper, a panel of experts performed a narrative review of the literature regarding the role of superficial HT in the management of knee and sports activity-related pain. Results: According to the reviewed literature, HT represents a therapeutic option in the management of musculoskeletal pain due to three main effects: pain relief, promotion of healing, and return to normal function and activity. Moreover, HT plays a role in sport activities both before and after exercise. Before performing sports, HT helps in preparing muscles for performance. After performing sports, it is capable to promote recovery and healing pathways. Combining and sequencing superficial heat and cold therapy represent an interesting topic of study. Overall, the application of heat wraps for superficial HT can be considered safe. Conclusions: HT has been shown to be a potentially beneficial and safe option in the management of several conditions including KP and sports. The key in the application of superficial HT is a multimodal and multidisciplinary approach.