Local Function Research Articles

Evaluation of hydrogen storage capacity of two-dimensional Sc2N MXene: A DFT study

In this work, the efficiency of hydrogen storage on Sc2N MXenes monolayer is systematically investigated using first-principles calculations. After determining the structural stability of designed monolayer, adsorption sites for the storage of hydrogen atoms (H) and molecules (H2) are identified. The calculated binding energies have indicated that the hydrogen atoms have favorable adsorption at the center or H site of the Sc atoms and hydrogen molecules are found to be the most stable when adsorbed on the top/T site of Sc atoms. The binding energy assessment identified the chemisorption for hydrogen atoms and Kubas-type interactions for H2. To further ascertain the suitability of the Sc2N monolayer for hydrogen storage various analyses including binding energy, partial density of states (PDOS), electron localization function (ELF), Mullikan charge analysis and Hirshfeld charge analysis are conducted. In order to determine the thermal stability of the Sc2N monolayer, desorption temperature with respect to pressure and molecular dynamics study has also been conducted and found the monolayer thermally stable. Desorption isotherms condition with increasing pressure confirms the gravimetric storage uptake. The obtained results have revealed that the hydrogen storage capacity considered monolayer has reached up to 10.8 wt%, which is reasonably high. Hence, the obtained results of hydrogen atom and molecules adsorption have clearly established that Sc2N monolayer is as an exemplary, stable, reliable and efficient medium for hydrogen storage applications.

An efficient synthesis, structural analysis, and computational studies of benzothiazole derivatives activated by formic acid under solvent-free conditions

In the present work, formic acid was used as a low-cost and eco-friendly catalyst to synthesize 2-(2-hydroxyphenyl)benzothiazole (HB) through a cycloaddition process in a solvent-free reaction medium. Imine molecule was synthesized with the help of acetic acid (B). The ring closure and formation of the thiazole moiety give acetic acid distinctiveness as a catalyst. The cyclization of fused HB failed without an acid catalyst. The chemical structures were characterized using microanalysis techniques such as IR, 1H-NMR, and 13C-NMR. The obtained FT-IR spectra were compared to theoretical data using the B3LYP/6-31G* level of theory. The electronic characteristics of molecules can be predicted utilizing wave function-dependent features, such as Average localized ionization energy (ALIE), Localized orbital locator (LOL), Electron localized function (ELF), Reduced density gradient (RDG), and Noncovalent interactions NCI studies, which have provided a wealth of knowledge. The molecular docking study was investigated to explore binding energy and interaction type. Docking analysis displayed binding energies (kcal/mol) of HB with values of -8.29, -6.80, -6.68, -7.43, and -6.69 of acetylcholinesterase (AChE) and butylcholinesterase (BuChE)), SARS-CoV-2 main protease (Mpro), human immunodeficiency virus reverse transcription (HIV RT)) and cytochrome (P450), respectively, which was the most active compound against all receptors. The dramatic improvement of the proposed approach over the existing methods can be used to derive an efficient and successful route for the synthesis of HB. This process provides a fresh and high-yield method for the synthesis of benzimidazoles.

Signature of excitonic insulators in phosphorene nanoribbons

Phosphorene is a recently developed two-dimensional (2D) material that has attracted tremendous attention because of its unique anisotropic optical properties and quasi-one-dimensional (1D) excitons. We use first-principles calculations combined with the maximally localized Wannier function tight binding Hamiltonian and Bethe–Salpeter equation (BSE) formalism to investigate quasiparticle effects of 2D and quasi-1D blue and black phosphorene nanoribbons. Our electronic structure calculations shows that both blue and black monolayered phases are semiconductors. On the other hand black phosphorene zigzag nanoribbons are metallic. Similar behavior is found for very thin blue phosphorene zig-zag and armchair nanoribbon. As a general behavior, the exciton binding energy decreases as the ribbon width increases, which highlights the importance of quantum confinement effects. The solution of the BSE shows that the blue phosphorene monolayer has an exciton binding energy four times higher than that of the black phosphorene counterpart. Furthermore, both monolayers show a different linear optical response with respect to light polarization, as black phosphorene is highly anisotropic. We find a similar, but less pronounced, optical anisotropy for blue phosphorene monolayer, caused exclusively by the quasi-particle effects. Finally, we show that some of the investigated nanoribbons show a spin-triplet excitonic insulator behavior, thus revealing exciting features of these nanoribbons and therefore provides important advances in the understanding of quasi-one dimensional phosphorus-based materials.

Preparation of a Novel Multifunctional Cationic Liposome Drug-carrying System and its Functional Study on Lung Cancer.

Low-dose chemotherapy is a promising treatment strategy that may be improved by controlled delivery. This study aimed to design polyethylene glycol-stabilized bilayer-decorated magnetic Cationic Liposomes (CLs) as a drug delivery system for integrated functional studies of lung cancer cell therapy and imaging. A novel multifunctional folic acid targeting magnetic CLs docetaxel drug-loading system (FA-CLs-Fe- DOC) was prepared and tested for its physical properties, encapsulation rate and drug release performance. The feasibility of FA-CLs-Fe-DOC ability to inhibit tumor cells and act as an MRI contrast agent was investigated in vitro, and the target recognition and therapeutic ability of FA-CLs-Fe-DOC was studied in vivo. FA-CLs-Fe-DOC had a particle size of 221.54 ± 6.42 nm and a potential of 28.64 ± 3.56 mv, with superparamagnetic properties and better stability. The encapsulation rate was 95.36 ± 1.63%, and the drug loading capacity was 9.52 ± 0.22%, which possessed the drug slow-release performance and low cytotoxicity and could effectively inhibit the proliferation of lung cancer cells,promoting apoptosis of lung cancer cells. MRI showed that it had the function of tracking and localization of lung cancer cells. In vivo experiments confirmed the targeted recognition property and therapeutic function of lung cancer cells. In this study, we successfully prepared an FA-CLs-Fe-DOC capable of specifically targeting lung cancer cells with integrated functions of efficient lung cancer cell killing and imaging localization. This targeted drug packaging technology may provide a new strategy for the design of integrated carriers for targeted cancer therapy and imaging.

Neuronal functional connectivity is impaired in a layer dependent manner near chronically implanted intracortical microelectrodes in C57BL6 wildtype mice.

This study aims to reveal longitudinal changes in functional network connectivity within and across different brain structures near chronically implanted microelectrodes. While it is well established that the foreign-body response (FBR) contributes to the gradual decline of the signals recorded from brain implants over time, how the FBR affects the functional stability of neural circuits near implanted Brain-Computer Interfaces (BCIs) remains unknown. This research aims to illuminate how the chronic FBR can alter local neural circuit function and the implications for BCI decoders. This study utilized single-shank, 16-channel,100 µm site-spacing Michigan-style microelectrodes (3mm length, 703 µm2 site area) that span all cortical layers and the hippocampal CA1 region. Sex balanced C57BL6 wildtype mice (11-13 weeks old) received perpendicularly implanted microelectrode in left primary visual cortex. Electrophysiological recordings were performed during both spontaneous activity and visual sensory stimulation. Alterations in neuronal activity near the microelectrode were tested assessing cross-frequency synchronization of LFP and spike entrainment to LFP oscillatory activity throughout 16 weeks after microelectrode implantation. The study found that cortical layer 4, the input-receiving layer, maintained activity over the implantation time. However, layers 2/3 rapidly experienced severe impairment, leading to a loss of proper intralaminar connectivity in the downstream output layers 5/6. Furthermore, the impairment of interlaminar connectivity near the microelectrode was unidirectional, showing decreased connectivity from Layers 2/3 to Layers 5/6 but not the reverse direction. In the hippocampus, CA1 neurons gradually became unable to properly entrain to the surrounding LFP oscillations. This study provides a detailed characterization of network connectivity dysfunction over long-term microelectrode implantation periods. This new knowledge could contribute to the development of targeted therapeutic strategies aimed at improving the health of the tissue surrounding brain implants and potentially inform engineering of adaptive decoders as the FBR progresses. Our study's understanding of the dynamic changes in the functional network over time opens the door to developing interventions for improving the long-term stability and performance of intracortical microelectrodes.

Automatic State Interaction with Large Localized Active Spaces for Multimetallic Systems.

The localized active space self-consistent field method factorizes a complete active space wave function into an antisymmetrized product of localized active space wave function fragments. Correlation between fragments is then reintroduced through localized active space state interaction (LASSI), in which the Hamiltonian is diagonalized in a model space of LAS states. However, the optimal procedure for defining the LAS fragments and LASSI model space is unknown. We here present an automated framework to explore systematically convergent sets of model spaces, which we call LASSI[r, q]. This method requires the user to select only r, the number of electron hops from one fragment to another, and q, the number of fragment basis functions per Hilbert space, which converges to CASCI in the limit of r, q → ∞. Numerical tests of this method on the trimetal oxo-centered complexes [Fe(III)Al(III)Fe(II)(μ3-O)(HCOO)6] and [Fe(III)2Fe(II)(μ3-O)(HCOO)6] show efficient convergence to the CASCI limit with 4-10 orders of magnitude fewer states than CASCI.

Moderately dense granular gas of inelastic rough spheres

A kinetic theory for moderately dense gases of inelastic and rough spherical molecules is developed from the Enskog equation where a macroscopic state is characterised by 29 scalar fields which correspond to the moments of the distribution function: mass density, hydrodynamic velocity, pressure tensor, absolute temperature, translational and rotational heat fluxes, hydrodynamic angular velocity and angular velocity flux. The balance equations for the 29 scalar fields are obtained from a transfer equation derived from the Enskog equation where the kinetic and potential parts of the new moments of the distribution function and production terms are calculated from Grad’s distribution function for the basic fields. The transition from the 29 field theory to an eight field theory—with mass density, hydrodynamic velocity, absolute temperature and hydrodynamic angular velocity—leads to the determination of the transport coefficients of the Navier–Stokes and Fourier laws. The transport coefficients are functions of the normal and tangential restitution coefficients and of the local equilibrium radial distribution function. The transport coefficients in the limiting case of elastic rough spheres is also determined.

Metal-induced Enhancement of Tetrel Bonding. The Case of C···X-IrIII (X = Cl, Br) Tetrel Bond Involving a Methyl Group.

In X-ray structures of the isomorphic mer-[IrX3(THT)(CNXyl)2] (X = Cl 1, Br 2; THT = tetrahydrothiophene; Xyl = 2,6-Me2C6H3-) complexes, we revealed short intermolecular contacts between the C-atom of an isocyanide methyl group and halide ligands of another molecule. Geometrical consideration of the X-ray data and analysis of appropriate DFT studies allowed the attribution of these contacts to CMe···X-IrIII (X = Cl, Br) tetrel bond. Specifically, through the application of DFT calculations and various theoretical models, the presence of tetrel bonding interactions was validated, and the contribution of the CMe···X-IrIII interaction was assessed. The reinforcement of the tetrel bond upon the isocyanide coordination to iridium(III) is substantiated by molecular electrostatic potential (MEP) surface calculations. To distinguish the tetrel bonding characteristics of CMe···X-IrIII (X = Cl, Br) interactions from conventional hydrogen bonding, we employed multiple computational methodologies, including Natural Bond Orbital (NBO) analysis and Electron Localization Function (ELF) analysis. Additionally, Energy Decomposition Analysis (EDA) was applied to selected model systems to explore the underlying physical nature of these interactions.

Illuminating the function of the orphan transporter, SLC22A10, in humans and other primates

SLC22A10 is an orphan transporter with unknown substrates and function. The goal of this study is to elucidate its substrate specificity and functional characteristics. In contrast to orthologs from great apes, human SLC22A10, tagged with green fluorescent protein, is not expressed on the plasma membrane. Cells expressing great ape SLC22A10 orthologs exhibit significant accumulation of estradiol-17β-glucuronide, unlike those expressing human SLC22A10. Sequence alignments reveal a proline at position 220 in humans, which is a leucine in great apes. Replacing proline with leucine in SLC22A10-P220L restores plasma membrane localization and uptake function. Neanderthal and Denisovan genomes show proline at position 220, akin to modern humans, indicating functional loss during hominin evolution. Human SLC22A10 is a unitary pseudogene due to a fixed missense mutation, P220, while in great apes, its orthologs transport sex steroid conjugates. Characterizing SLC22A10 across species sheds light on its biological role, influencing organism development and steroid homeostasis.

Kinetic equation for stochastic vector bundles

The kinetic equation is crucial for understanding the statistical properties of stochastic processes, yet current equations, such as the classical Fokker–Planck, are limited to local analysis. This paper derives a new kinetic equation for stochastic systems on vector bundles, addressing global scale randomness. The kinetic equation was derived by cumulant expansion of the ensemble-averaged local probability density function, which is a functional of state transition trajectories. The kinetic equation is the geodesic equation for the probability space. It captures global and historical influences, accounts for non-Markovianity, and can be reduced to the classical Fokker–Planck equation for Markovian processes. This paper also discusses relative issues concerning the kinetic equation, including non-Markovianity, Markov approximation, macroscopic conservation equations, gauge transformation, and truncation of the infinite-order kinetic equation, as well as limitations that require further attention.

Neuronal coupling modes show differential development in the early cortical activity networks of human newborns.

The third trimester is a critical period for the development of functional networks that support the lifelong neurocognitive performance; yet the emergence of neuronal coupling in these networks is poorly understood. Here, we used longitudinal high-density electroencephalographic (EEG) recordings from preterm infants during the period from 33 to 45 weeks of conceptional age to characterize early spatiotemporal patterns in the development of local cortical function and the intrinsic coupling modes (phase-phase, amplitude-amplitude, and phase-amplitude correlations). Absolute local power showed a robust increase with conceptional age across the full frequency spectrum, while local phase-amplitude correlations showed sleep state -specific, biphasic development that peaked a few weeks before normal birth. Amplitude-amplitude and distant phase-amplitude correlations decreased globally at nearly all frequencies. In contrast, the phase-phase correlations showed frequency- and region-selective development, with an increase of coupling strength with conceptional age between frontal, central, and occipital regions at low-delta and alpha frequencies together with a wider-spread decrease at other frequencies. Our findings together present the spectrally and spatially differential development of the distinct intrinsic coupling modes during the neonatal period and provide their developmental templates for future basic and clinical research.Significance statement Neuronal activity coupling in cortical networks is a fundamental mechanism underlying higher brain functions. However, emergence of these functional networks within the structural connectome at early maturation is poorly understood. Here, we study the human development of cortical function and distinct neuronal coupling modes (amplitude-amplitude, phase-phase, and phase-amplitude coupling) by investigating longitudinal high-density electroencephalographic recordings in preterm-born infants and discussing their potential links to established neurophysiological processes. Our findings disclose robust, spatially and spectrally specific developmental trajectories for all coupling modes to be used as developmental baselines for future research. The findings together indicate that neuronal coupling modes develop independently during the early neonatal period, supporting the notion that these modes reflect different coupling mechanisms and should be considered separately.

Temporal dissociation between local and global functional adaptations of the maternal brain to childbirth: a longitudinal assessment.

The maternal brain undergoes significant reorganization during birth and the postpartum period. However, the temporal dynamics of these changes remain unclear. Using resting-state functional magnetic resonance imaging, we report on local and global brain function alterations in 75 mothers in their first postpartum week, compared to 23 nulliparous women. In a subsample followed longitudinally for the next six months, we observed a temporal and spatial dissociation between changes observed at baseline (cluster mass permutation: pFWE < 0.05). Local activity and connectivity changes in widespread neocortical regions persisted throughout the studied time period (ANCOVAs vs. controls: pFDR < 0.05), with preliminary evidence linking these alterations to behavioral and psychological adaptations (interaction effect with postpartum time: uncorrected p < 0.05). In contrast, the initially reduced whole-brain connectivity of putamen-centered subcortical areas returned to control levels within six to nine weeks postpartum (linear and quadratic mixed linear models: pFDR < 0.05). The whole-brain spatial colocalization with hormone receptor distributions (Spearman correlations: pFDR < 0.05) and preliminary blood hormone associations (interaction effect with postpartum time: uncorrected p < 0.05) suggested that the postpartum restoration of progesterone levels may underlie this rapid normalization. These observations enhance our understanding of healthy maternal brain function, contributing to the identification of potential markers for pathological postpartum adaptation processes, which in turn could underlie postpartum psychiatric disorders.

Neuromorphic place cells

A neuromorphic simultaneous localization and mapping (SLAM) system shows potential for more efficient implementation than its traditional counterpart. At the mean time a neuromorphic model of spatial encoding neurons in silicon could provide insights on the functionality and dynamic between each group of cells. Especially when realistic factors including variations and imperfections on the neural movement encoding are presented to challenge the existing hypothetical models for localization. We demonstrate a mixed-mode implementation for spatial encoding neurons including theta cells, egocentric place cells, and the typical allocentric place cells. Together, they form a biologically plausible network that could reproduce the localization functionality of place cells observed in rodents. The system consists of a theta chip with 128 theta cell units and an FPGA implementing 4 networks for egocentric place cells formation that provides the capability for tracking on a 11 by 11 place cell grid. Experimental results validate the robustness of our model when suffering from as much as 18% deviation, induced by parameter variations in analog circuits, from the mathematical model of theta cells. We provide a model for implementing dynamic neuromorphic SLAM systems for dynamic-scale mapping of cluttered environments, even when subject to significant errors in sensory measurements and real-time analog computation. We also suggest a robust approach for the network topology of spatial cells that can mitigate neural non-uniformity and provides a hypothesis for the function of grid cells and the existence of egocentric place cells.

Exploring the effects of mono-bromination on hole-electron transport and distribution in dibenzofuran and dibenzothiophene isomers: a first-principles study.

This study delves into hole-electron transport and distribution properties inherent in mono-brominated dibenzofuran (DBF) and dibenzothiophene (DBT) isomers. As determined by frontier molecular orbitals, all brominated structures have narrower bandgaps than their primary structures. The TD-DFT calculation showed that 2BDBT had the highest absorption wavelength of all molecules at 315.35nm. Notably, the study unveils remarkably low electron and hole reorganization energies due to bromine substitution in DBF and DBT molecules. Specifically, the 4BDBF has the lowest hole reorganization energy of all DBF configurations, 0.229eV. In addition, 3BDBF has 0.226eV less electron reorganization energy than all other molecules. Compared to DBT, 3BDBT has the lowest electron reorganization energy of 0.254eV. Overall, this research sheds significant light on the fundamental electronic and hole transport characteristics of bromine-substituted DBF and DBT isomers, highlighting their promising role in polymer design as donors/acceptors for advanced organic electronic applications. Molecular structures were optimized using Density Functional Theory (DFT) B3LYP/6-311 + + G (d, p) level of theory, and the study further elucidates these molecules' energy levels and absorption spectra through Time-Dependent Density Functional Theory TD-DFT; these calculations were performed using Gaussian 09W software package. The key parameters such as reorganization energies, Electron Localization Function map, Laplacian Bond Order, and NCI-RDG were meticulously examined for the molecules with the results of DFT calculations were analyzed and displayed by utilizing the software packages VMD 1.9.4 and Multiwfn 3.8, aiming to comprehend their charge transport and distribution properties.

Concentration effects on the local structures and electronic properties of Er x BaY2− x F8: a first-principles study

Er3+ doped barium yttrium fluoride (BaY2F8) crystal has gained long-term attention due to its great potential in laser and medical device applications. However, the local structures of Er3+ doped BaY2F8 system (Er:BYF) remain uncertain, and the effect of doping concentration on structures and properties is unknown. Therefore, in this study, the first-principles study of the structural evolution of Er x BaY2−x F8 (x = 0.125, 0.25) crystals was carried out. By means of density functional theory and particle swarm optimization algorithm, the stable structures of Er:BYF crystals with two different concentrations are shown as standard monoclinic structures with P2 symmetry for the first time. The impurity Er3+ ions successfully enter the main lattice, replacing the Y3+ ions, and forming a [ErF8]5− polyhedron with C 2 point group symmetry. By calculating the electronic properties, the band gap values of the two structures are significantly reduced compared with that of pure BaY2F8 crystal. However, the conduction band does not break through the Fermi level, and the crystals still maintain the insulation characteristic. According to the calculation of the electron local density function, we conclude that Er–F and Y–F in Er:BYF are connected by ionic bonds. These results fill a theoretical gap in the study of Er:BYF crystals and provide inspiration for structural evolution and material design at different doping concentrations.

P38 Experimental evidence of ecto-5′-nucleotidase (CD73) modulation in psoriasis-like inflammation

Abstract Introduction and aims Adenosine is an endogenous purine nucleoside that, by binding to adenosine receptors, modulates inflammation and immune responses. Psoriasis is a chronic immune-mediated inflammatory skin disease characterized by keratinocyte hyperproliferation and abnormal differentiation. A2A and A2B adenosine receptors modulate keratinocyte proliferation and their expression was found to be altered in psoriatic epidermis. Ecto-5′-nucleotidase (CD73) is an enzyme that hydrolyses extracellular adenosine monophosphate and represents a key control point for extracellular adenosine accumulation. CD73 is involved in the regulation of local immune response and tissue barrier function. As changes in CD73 expression and activity have been associated with other autoimmune diseases, the aim of this study was to investigate CD73 involvement in skin inflammation using in vitro and in vivo approaches. Methods In vitro experiments were performed on human keratinocyte (HaCaT) cell lines stimulated with tumour necrosis factor-α, interleukin (IL)-17A, IL-6 and IL-1α (10 ng mL−1 each), and in vivo, on the mouse model of imiquimod-induced psoriasis-like inflammation on the right ear, which was also performed on CD73−/− mice and their wildtype counterpart. CD73 expression in cell lysates and ear homogenates were evaluated using Western blot analysis. Results We found that CD73 expression was significantly increased (N = 3 wells, P &amp;lt; 0.05) in cytokine-treated HaCaTs compared with unstimulated cells. In vivo experiments showed increased CD73 expression on psoriatic lesions (P &amp;lt; 0.001, N = 3). In CD73−/− mice, imiquimod-induced lesions were exacerbated compared with the development of lesions in wildtype mice as shown by ear thickness (0.190 ± 0.02 mm, knockout mice vs. 0.138 ± 0.02 mm, wildtype mice; P &amp;lt; 0.05, N = 5), erythema and scaling. Conclusions Our preliminary Results show involvement of CD73 in the development of psoriasis-like inflammation, suggesting that CD73 may represent a new therapeutic target in the treatment of skin diseases. Further investigations are needed to provide an in-depth study of CD73 localization in inflamed skin.

Optoelectronic and photocatalytic behaviour of a type-II GaAlS2/HfS2 heterostructure: ab initio study

Theoretical examination based on first principle computation has been conducted for van der Waals heterostructure (vdwHS) GaAlS2/HfS2 including structural, optoelectronic and photocatalytic characteristics. From the adhesion energy calculation, the AB configuration of GaAlS2/HfS2 vdwHS is the most stable. A type-II GaAlS2/HfS2 vdwHS is a dynamically and thermally stable structure. The band edge position, projected band, and projected charge densities verify the type-II alignment of GaAlS2/HfS2 vdwHS. For GaAlS2/HfS2, GaAlS2 is acting as a donor and HfS2 is acting as an acceptor ensured by the charge density difference plot. The electron localized function validates the weak van der Waals interaction between GaAlS2 and HfS2. The GaAlS2/HfS2 vdwHS possess an indirect bandgap of 1.54 eV with notable absorption in the visible range. The findings assure that the GaAlS2/HfS2 vdwHS is an efficient photocatalyst for pH 4–8. The band alignment of GaAlS2/HfS2 is suitable for Z-scheme charge transfer. The strain influenced band edge suggests that the GaAlS2/HfS2 vdwHS remains photocatalytic for strain −4% to +6% in both cases of uniaxial and biaxial strains.

High-intensity interval training in patients with glaucoma (HIT-GLAUCOMA): protocol for a multicenter randomized controlled exercise trial

BackgroundGlaucoma stands as a prominent global cause of irreversible blindness and the primary treatment approach involves reducing intraocular pressure (IOP). However, around one-third of patients exhibit disease progression despite effective IOP reduction. Microvascular endothelial function, chronic inflammation, and oxidative stress are known to affect retinal neuronal networks and have been associated with disease severity and progression. Exercise training has the potential to counteract these mechanisms as add-on treatment to usual care.AimsThe HIT-GLAUCOMA study will investigate the effects of a 6-month high-intensity interval training (HIIT) on intermediate endpoints such as local retinal microvascular and systemic large artery function, inflammation, and oxidative stress as well as clinical endpoints such as visual field indices, optic nerve rim assessment, retinal nerve fiber layer thickness, IOP, number of eye drops, vision-related quality of life and ocular surface disease symptomatology.MethodsThe study is a multi-center randomized controlled clinical trial in patients with both normal tension and high-tension primary open angle glaucoma. Across two study centers, 128 patients will be enrolled and randomized on a 1:1 basis into an exercise intervention group and a usual care control group. The primary microvascular endpoints are retinal arteriolar and venular flicker light-induced dilation at 6 months. The primary endpoint in the systemic circulation is brachial artery flow-mediated dilation at 6 months.Anticipated resultsWe hypothesize that exercise therapy will improve retinal microvascular function and thus ocular blood flow in patients with glaucoma. As clinical outcomes, we will investigate the effect of exercise on visual field indices, optic nerve rim assessment, retinal nerve fiber layer thickness, IOP, number of eye drops, vision-related quality of life and ocular surface disease symptomatology.DiscussionHIT-GLAUCOMA is a blueprint trial design to study the effect of exercise training on neurodegenerative and cardiovascular diseases. Importantly, patients are also expected to benefit from improvements in general health and cardiovascular co-morbidities. If proven effective, exercise may offer a new add-on treatment strategy to slow glaucoma progression.Clinical Trial Registration NumberThe trial is registered at Clinicaltrials.gov under the identifier NCT06058598 and is currently in the recruitment stage.

A distributed algorithm with network‐independent step‐size and event‐triggered mechanism for economic dispatch problem

AbstractThe economic dispatch problem (EDP) poses a significant challenge in energy management for modern power systems, particularly as these systems undergo expansion. This growth escalates the demand for communication resources and increases the risk of communication failures. To address this challenge, we propose a distributed algorithm with network‐independent step sizes and an event‐triggered mechanism, which reduces communication requirements and enhances adaptability. Unlike traditional methods, our algorithm uses network‐independent step sizes derived from each agent's local cost functions, thus eliminating the need for detailed network topology knowledge. The theoretical derivation identifies a range of step size values that depend solely on the objective function's strong convexity and the gradient's Lipschitz continuity. Furthermore, the proposed algorithm is shown to achieve a linear convergence rate, assuming the event triggering threshold criteria are met for linear convergence. Numerical experiments further validate the effectiveness and advantages of our proposed distributed algorithm by demonstrating its ability to maintain good convergence characteristics while reducing communication frequency.

A Quantum Chemical Study on the Bonding Mechanism, Electronic Structure, and Optical Properties of Cellulose and Polyaniline Nanohybrid

This study provides accounts of the bonding character, electronic structure, and optical properties of the cellulose–polyaniline hybrid complex using principles of quantum mechanics. The calculations revealed cellulose and polyaniline binding energy per unit ranged from -0.52 eV to -0.68 eV. The electron localization function of the complex revealed that there was no value at the interface but deformed basins, indicating a physisorption type of interaction. The highest occupied molecular orbitals and lowest molecular orbitals are mainly dominated by the polyaniline, with minor hybridization of the orbitals of the cellulose in all configurations. These results indicate that the bonding between cellulose and polyaniline is characterized as an unshared electron interaction. Generally, the density of states of the cellulose and polyaniline complex can be considered a superposition of the states of isolated subsystems—the bandgap of the complex ranges from 2.30 eV to 2.87 eV. The lowest bandgap is observed when the prototype polyaniline is placed near the cellulose hydroxy and hydroxymethyl group. Further, the optical absorption spectra are calculated using time-dependent density functional theory. The results indicate that the prominent peak of the prototype polyaniline at 3.59 eV (345.36 nm) is suppressed at the complex. Meanwhile, in the higher energy region, the optical absorption spectra can be considered a superposition of the absorption spectra of the isolated constituents. The results presented here provide new information on the cellulose–polyaniline complex's bonding mechanism and give the resulting electronic–optical properties. The results will be helpful in the development of innovative biomaterials, fibers, and multifunctional composites based on cellulose and polyaniline.