Density Gradient Research Articles

Isolation and Cryopreservation of Highly Viable Human Peripheral Blood Mononuclear Cells From Whole Blood: A Guide for Beginners.

Peripheral blood mononuclear cells (PBMCs) are commonly used in biomedical research on the immune system and its response to disease and pathogens. This detailed protocol describes the equipment, supplies, and steps for isolating, cryopreserving, and thawing high-quality and highly viable PBMCs from whole blood cells suitable for downstream applications such as flow cytometry and RNA-sequencing. Protocols for processing plasma and buffy coat from the whole blood in parallel and concurrently with PBMCs are also described. This easy-to-follow step-by-step protocol, which utilizes density gradient centrifugation to isolate PBMCs, is accompanied by a checklist of supplies, equipment, and preparation steps. This protocol is suitable for individuals with any prior experience with laboratory techniques and can be implemented in clinical or research laboratories. High-quality cell viability and RNA sequencing resulted from PBMCs collected by operators with no prior laboratory experience using this protocol.

Immune alterations in children with autism spectrum disorders

Autism spectrum disorders (ASD) are a heterogeneous group of mental and nervous system disorders. Patients with ASD are characterized by communication and cognitive impairments and obsessive behavior. The pathogenesis and etiology of ASD are still unclear. According to the literature, patients suffering from ASD have not only mental, but also somatic disorders, including changes in the immune system. The aim of this work was to study the concentration of cytokines in the blood plasma of children with ASD and the level of expression of proinflammatory genes in peripheral blood mononuclear cells. The clinical group included 71 children aged 4-12 years with a diagnosis of ASD (F84.02). Patients scored more than 36 on the Childhood Autism Rating Scale (CARS). The control sample included 27 apparently healthy children of the same age. The following methods were used in this study: isolation of mononuclear cells from heparinized peripheral blood, Ficoll-Verografin density gradient centrifugation, evaluation of cytokine blocks using commercially available enzyme immunoassay kits, isolation of random total RNA, reverse transcription using hexaprimers, and real-time polymerase chain reaction using intercalating dye SYBR Green. The concentration of proinflammatory cytokines IL-1β, IL-8, and IL-17A in the peripheral blood plasma of children with ASD was statistically significantly increased compared to the control sample. Moreover, the concentration of the anti-inflammatory cytokine IL-10 in patients with ASD was 3.6 times lower compared to the control sample (p 0.001). The level of expression of the NF-κB1, IL1β, IL8 and TNFα genes at the RNA level in peripheral blood mononuclear cells was increased by 2.8, 2.5, 4.8 and 4.2 times in patients with ASD compared to the control sample (all p 0.01). The results obtained indicate an increase in the concentration of proinflammatory cytokines (IL-1β, IL-8, IL-17A) in the blood plasma and a decrease in the concentration of anti-inflammatory cytokines (IL-10) in patients with ASD compared to the control sequence.

Manipulating density pedestal structure to improve core–edge integration towards low collisionality

Abstract DIII-D experiments have achieved promising core–edge integrated plasma scenarios which combine a high-temperature low-collisionality pedestal (pedestal top temperature Te ,ped > 0.8 keV and collisionality ν*ped < 1) with a partially detached divertor by leveraging the benefits of a low-density-gradient pedestal in a closed divertor. It is found that with a closed divertor and high heating power, strong gas puffing to achieve detachment moves the peak density gradient outward with respect to the maximum gradient of electron temperature and reduces the density gradient at the pedestal region, which correlates with shallow pedestal fuelling due to the closed divertor geometry. In high-current plasmas in particular, the pedestal top density is found to change little with gas puffing while the separatrix, density increases to allow access for divertor detachment. The separation between density and temperature pedestals results in a high- ηe well above the electron-temperature-gradient stability threshold. Electron turbulence is found to be enhanced in the pedestal and correlated with high ηe resulting from the pedestal shift. The pedestal is wider than the EPED scaling. A revised empirical width scaling is derived based on the combination of EPED scaling with ηe and highlights the important role of additional turbulence on the pedestal structure. The wide temperature pedestal facilitates the achievement of a high-temperature, low-collisionality pedestal and high global performance. Simultaneously, the outward shift of the density pedestal facilitates access to detached divertor conditions with low temperature and heat flux towards the target plate. This approach may be promising for closing the core–edge integration gap for future fusion reactors, which may have a weak-gradient density pedestal due to the highly opaque boundary plasmas.

Molecular Dynamics Simulation Study on the Structural and Thermodynamic Analysis of Oxidized and Unoxidized Forms of Polyaniline.

The conducting polymer polyaniline (PANI) has shown significant interest for the development of electrified membranes (EMs) with superior antifouling characteristics. However, the blending and doping of PANI with other polymers and nanomaterials highly influence the properties of the membrane surface. PANI exists in two forms: oxidized, known as emeraldine salt (ES), and unoxidized, referred to as emeraldine base (EB). Therefore, understanding the different forms of PANI and the variations between the oxidized and unoxidized forms along the length of the polymer chain is intriguing. In this paper, we present the design of a novel copolymer consisting of EB and ES monomers with varying charge densities and different segmental arrangements. We present various intra- and intermolecular structural properties of the PANI chains using all-atom molecular dynamics (MD) simulations. Herein, we present a detailed conformational free energy analysis to understand the conformational transitions of the PANI chains. Our results show increased radius of gyration (Rg) values with increased charge density. Furthermore, we also present the H-bonding, free energy analysis, reduced density gradient (RDG), and solvent-accessible surface area (SASA) values for the observed conformational transitions of PANI. Therefore, these observations are crucial in understanding the complex behavior of chains for designing target-specific polymeric materials.

Free Electron Density Gradients Enhanced Biosensor for Ultrasensitive and Accurate Affinity Assessment of the Immunotherapy Drugs.

Accurate affinity assessments play an important role in drug discovery, screening, and efficacy evaluation. Label-free affinity biosensors are recognized as a dependable and standard technology for addressing this challenge. This study constructs a free electron density gradient-enhanced meta-surface plasmon resonance (FED-MSPR) biosensor through a finite-difference time-domain simulation model, the biosensor demonstrates superior detection performance in accurately determining affinity and kinetic rate constants. By controlling the dielectric properties of the metal on the surface of the nanocup arrays, the plasmon resonance effects are easily tuned without changing the nanostructure design. Compared with the single-layer gold chip, the triple-layer FED-MSPR chip demonstrated a four-fold improvement in resolution at the optimal resonance peak. Additionally, the sensitivity and figure of merit (FOM) of the multi-layer chip increased by 3.5 and 7.99 times, respectively. Following modification with high- and low-staggered carboxylation, the noise-signal ratio and baseline stability of the real-time kinetic curves based on these chips are significantly enhanced. The developed carboxylation FED-MSPR platform is successfully used to perform affinity assays for Adalimumab and TNF-α protein, resulting in favorable dynamic curves. These findings validate the proposed FED-MSPR biosensor platform as cost-effective, rapid, sensitive, and label-free, facilitating real-time quality control in drug development.

Conventional single-gap $s-$wave superconductivity and hidden peak effect in single crystals of Mo$_8$Ga$_{41}$ superconductor

London and Campbell penetration depths were measured in single crystals of the endohedral gallide cluster superconductor, Mo_88Ga_4141. The full temperature range superfluid density, \rho_s(T)ρs(T), is consistent with the clean isotropic s-s−wave weak-coupling BCS theory without any signs of the second gap or strong coupling. The temperature dependence of the Campbell length is hysteretic between zero-field cooling (ZFC) and field-cooling (FC) protocols, indicating an anharmonic vortex pinning potential. The field dependence of the effective critical current density, j_{c}(H)jc(H), reveals an unusual result. While in the ZFC protocol, j_{c}(H)jc(H) is monotonically suppressed by the magnetic field, it exhibits a profound “hidden” peak effect in the FC protocol, that is, without a vortex density gradient. We suggest a possible novel mechanism for such a peak effect, which involves both static and dynamic aspects of vortex pinning.

Macrotransport of active particles in periodic channels and fields: Rectification and dispersion.

Transport and dispersion of active particles in structured environments, such as corrugated channels and porous media, are important for the understanding of both natural and engineered active systems. Owing to their continuous self-propulsion, active particles exhibit rectified transport under spatially asymmetric confinement. While progress has been made in experiments and particle-based simulations, a theoretical understanding of the effective long-time transport dynamics in spatially periodic geometries remains less developed. In this paper, we apply generalized Taylor dispersion theory to analyze the long-time effective transport dynamics of active Brownian particles (ABPs) in periodic channels and fields. We show that the long-time transport behavior is governed by an effective advection-diffusion equation. The derived macrotransport equations allow us to characterize the average drift and effective dispersion coefficient. For the case of ABPs subject to a no-flux boundary condition at the channel wall, we show that regardless of activity, the average drift is given by the net diffusive flux along the channel. For ABPs, their activity is the driving mechanism that sustains a density gradient, which ultimately leads to rectified motion along the channel. Our continuum theory is validated against direct Brownian dynamics simulations of the Langevin equations governing the motion of each ABP.

Limiting regimes of turbulent horizontal convection. Part 2. Large Prandtl numbers

Horizontal convection at large Rayleigh and Prandtl numbers is studied experimentally in a regime up to seven orders of magnitude larger in terms of Rayleigh numbers than previously achieved. To reach Rayleigh numbers up to $10^{17}$ , the horizontal density gradient is generated using differential solutal convection by a differential input of salt and fresh water controlled by diffusion in a novel experiment in which the zero-net mass flux of water is ensured through permeable membranes. This set-up allows us to accurately measure the Nusselt number in solutal convection by carefully controlling the amount of salt water exchanged through the membranes. Combined measurements of density and velocity across more than five orders of magnitude in Rayleigh numbers show that the flow transitions from the Beardsley & Festa (J. Phys. Oceanogr., vol. 2, issue 4, 1972, pp. 444–455), Shishkina & Wagner (Phys. Rev. Lett., vol. 116, issue 2, 2016, 024302) regime to the Chiu-Webster et al. (J. Fluid Mech., vol. 611, 2008, pp. 395–426) regime and frames the present results within the scope of Shishkina et al. (Geophys. Res. Lett., vol. 43, issue 3, 2016, pp. 1219–1225), and the theory of Part 1 (Passaggia & Scotti, vol. 997, 2024, J. Fluid Mech., A5). In particular, we show that, even for large Prandtl numbers, the circulation eventually clusters underneath the forcing horizontal boundary, leaving a stratified core without motion. Finally, the previous regime diagrams (Hughes & Griffiths, Annu. Rev. Fluid Mech., vol. 40, 2008, pp. 185–208; Shishkina et al., Geophys. Res. Lett., vol. 43, issue 3, 2016, pp. 1219–1225) are extended by combining the present results at high Prandtl numbers, the results at low Prandtl numbers of Part 1, together with previous results from the literature. This work sets a new picture of the transition landscape of horizontal convection over six orders of magnitude in Prandtl number and sixteen orders of magnitude in Rayleigh number.

Investigation on induced smectic phases in double hydrogen bond liquid crystal complexes derived from aromatic carboxylic acids: Experimental and quantum chemical approaches

In the present study, double Hydrogen bond liquid crystal (HBLC) complexes in different mole ratio (1:1 and 1:2) have been isolated from symmetrical aromatic dicarboxylic acid of non-mesogenic compound 1,3-Phenylenediacetic acid (1,3-PDA) and mesogenic compound 4-n-dodecyloxybenzoic acid (12 OBA). Fourier transform infrared Spectroscopy (FTIR) explores the presence of functional groups in the title complexes. Formation of H-bond between 1,3-PDA and 12 OBA is experimentally confirmed by observing the FTIR peak at 3639 cm−1 (1:1 ratio). Induced mesophases and its textures along with transition temperatures are analyzed using polarizing optical microscope (POM) and differential scanning calorimetry (DSC). The layered structures (smectic phases) and their molecular mechanism has been analyzed using density functional theory (DFT). Further, the establishment of H-bond in the title complex has been investigated with the aid of optimized geomentry, molecular electrostatic potential (MEP) and reduced density gradient (RDG) analysis. The band gap energy of title complex (1:1) is calculated by UV–Vis spectrometer and the same has been justified by HOMO-LUMO studies. Maximum absorption in the UV region and moderate bandgap energy (Eg = 4.22 eV) of the title complex clearly indicates its potential application in NLO, optoelectronics and laser tuning devices. In addition to that, LC parameters and its effect on mesophase are reported using experimental and computational methods.

Formation of vertical columnar seismic structures and seafloor depressions by groundwater discharge in the drowned Miami Terrace platform and overlying deep-water carbonates, southeastern Florida

The presence of vertical cross-formational fluid migration passageways within sedimentary basins can profoundly impact aquifer and reservoir fluid-flow and their identification is fundamental to informing management of subsurface fluid resources (groundwater, oil, gas). In an onshore and offshore southeastern part of Florida, 2D/3D seismic-reflection and bathymetry data document ∼153 vertical columnar structures composed of reflection disruptions up to 790 m in the height and averaging 360 m in diameter, and ∼219 subcircular to circular seafloor depressions up to 1334 m wide. Our study focuses on these features found within the offshore shallow-marine carbonate Miami Terrace platform, which drowned approximately at the end of the middle Miocene, and within overlying Plio-Quaternary deep-water carbonate slope and drift deposits. Most columnar structures are rooted in stratiform aquifers of the Miami Terrace platform and associated with faults or fault intersections produced by Eocene and circa late Miocene tectonics. The columns commonly terminate within the platform or as subcircular depressions along an amalgamated karstic and drowning unconformity at the platform top. The columns typically stretch upwards from a zone of deep karst cavity collapse through the Miami Terrace platform with upward decreasing sag on internal reflections. Following drowning and Plio-Quaternary partial burial of the Miami Terrace platform by deep-water deposits, the subcircular depressions and faults along the platform top were points of origin for a second phase of column growth upward into the deep-water deposits. The continuation of deep platform cavity collapse and column evolution produced pockmarks along paleo-seafloors within the deep-water deposits and at the present-day sea floor. The Plio-Quaternary pockmarks formed at water depths too deep to suggest an origin related to meteoric karst above or near sea level, but rather their formation is suggested to be related to cyclic sea level falls that drove increased groundwater head and density gradients, and seafloor discharge of offshore freshened groundwater sourced from the underlying platform. Plausibly, mixing of freshened groundwater and seawater at the seafloor discharge sites drove dissolution of the host deep-water deposits, which together with erosion by groundwater venting and current scouring formed the pockmarks.Seaward of the Plio-Quaternary seafloor pockmarks, at the late-middle Miocene upper slope of the Miami Terrace platform and along the regional karst/drowning unconformity is a slope-parallel band of ∼189 densely distributed subcircular seafloor depressions with diameters up to 1334 m at water depths up to ∼660 m. It is plausible that along the upper slope, faults and fractures produced by gravity-driven slope instability and possibly tectonics formed a dense network of fluid passageways that promoted upward artesian freshened groundwater flow to sites of discharge where mixing with seawater generated limestone dissolution and the depressions. But tectonic uplift may have forced emersion and initial meteoric sinkhole formation circa late Miocene with later enhancement by freshened groundwater discharge and bottom current erosion.

Thermal gradient-induced critical current degradation in mesoscopic superconducting thin film

Abstract Superconducting materials inevitably suffer from the sudden change of temperature in localized areas in practical applications, and the concomitant thermal gradient may be detrimental to their performance. Critical current density is a key factor affecting the performance of superconductors. However, the effect of thermal gradient on the critical current density has not been identified. Here, by combining the time-dependent Ginzburg–Landau equations and the heat transfer equation, the thermal gradient and magnetic field dependence of the critical current density are systematically investigated and rationalized by exploring the behavior of vortex and magnetization. For lower magnetic fields, it is found that the thermal gradients strongly reduce the local surface barriers, which inhibits vortex entry and movement, leading to a rapid deterioration of the current-carrying capability. Under moderate magnetic fields, the critical current density corresponding to higher thermal gradients decreases more slowly with increasing magnetic field, which results from the thermal gradient-induced entry and moving of vortices along the current direction. As the magnetic field continues to increase, the variation of the critical current density transitions into a platform period and even slightly rises. The enhanced critical current is primarily attributed to the excess entry of vortices, which increases the surface barrier of the sample. With the further increase in the magnetic field, the critical current density continues to decrease due to increased magnetic field penetration. These results unveil the fundamental interplay between thermal gradients, external magnetic field, vortex, magnetization and critical current density, and provide a theoretical basis for understanding the heat-induced quenching of mesoscopic superconducting thin films in practical applications.

Catalytic behavior, electronic structure and spectroscopic (FT-IR, Raman, UV–vis) properties for the new ionic liquid imidazolium hydrogen sulfate

Catalytic performance, chemical reactivity, vibrational modes and electronic transitions of the ion pair [H–Im]+[HSO4]– were investigated in the current paper. Hence, a combined experimental (Hammett acidity function, infrared, Raman and ultraviolet-visible spectroscopies) and theoretical (molecular electrostatic potential surface, reduced density gradient, frontier molecular orbital analysis, quantum theory of atoms in molecules, net atomic charges, global and local reactivity descriptors) study was conducted. In terms of the catalytic performance, the acetic acid esterification with butanol was evaluated. Important kinetic (rate constant, activation energy, pre-exponential factor) and thermodynamic (enthalpy, entropy, Gibbs free energy barrier) factors for ester production as a function of the temperature and catalyst loading have been determined. Results revealed intensive electron density distribution in [H–Im]+[HSO4]– due to chemical interactions between the cationic and anionic moieties. These bonds were established as electrostatic in nature. The pronounced charge transfers within [H–Im]+[HSO4]– managed the title compound acidity (H0) and its catalytic behavior towards butyl acetate synthesis. Using the thermodynamic and kinetic measurements, a mechanism for acetic acid esterification with butanol in the presence of imidazolium hydrogen sulfate ionic liquid was offered.

Empirical, computational studies and non-covalent interactions analysis of a novel salt with cadmium transition metal precursor

In this research paper, (C3H5N2)6[CdCl4][CdCl6] was successfully synthesized using a slow evaporation process. The structure was confirmed through single-crystal X-ray crystallography, FT-IR, and thermal analysis. The material was found to crystallize in the tetragonal system (space group I41/a) and the following parameters a = b = 12.0872 (8) Å; c = 24.6985 (16) Å, the crystal packing shows parallel layers of cations and stacks of discrete anions positioned at y = 1/4 and 3/4. The junction between the monoprotonated imidazolium cations and the anions, along with the crystal structure stability, relies on Cl···H−N, and Cl···H−C hydrogen bonds. Computational investigations, conducted using the B3LYP method with 6–311++G(d,p) and LANL2DZ mixed basis set, demonstrated close alignment between the computed and the experimental data, providing insights into the material's geometrical and vibrational properties. The non-covalent interactions were studied through Atoms-In-Molecule (AIM) and Reduced Density Gradient (RDG) analysis and quantitatively using the Hirshfeld surfaces associated with 2D fingerprint plots. Furthermore, thermal stability was assessed through Thermogravimetric and Differential Scanning Calorimetry (TG–DSC) analysis.

Observation of natural convection and particle ejection from stainless steel single pits

Single pits were visually and electrochemically followed during their growth on a S41500 martensitic SS microelectrode. Solid particles were observed ejecting from the growing pit and after extraction, EDX determined they were mostly iron-based hydroxides/oxides. These particles were carried by fluid flow originating from the pit at a velocity of 21 μm/s. Finite element modeling confirmed the observed flow speeds are achievable by natural convection due to metal ion density gradients. While the pit solution does not experience flow, the bulk solution pH was observed to decrease illustrating how natural convection affects the bulk solution chemistry.

Density gradient structure foams prepared by novel two-step foaming strategy: Performance, simulation and optimization

Functional gradient foam materials play a crucial role in meeting the diverse performance and functionality requirements of modern engineering. Density gradients enable the distribution of mechanical, dielectric, and optical properties within materials, exhibiting a gradient representation. However, creating density gradients within foams poses a significant challenge, especially for semi-crystalline polymers. The paper proposed a novel two-step foaming method for preparing polypropylene (PP) foams with density gradient structure (DGS). Initially, a pre-foaming process was conducted to prepare PP pre-foams with uniform structure (US) at low temperatures, followed by a secondary foaming process on partially saturated PP pre-foams to fabricate PP DGS foams. By adjusting the duration of partial saturation time, PP foams with various DGS can be achieved. Compared with the commonly used one-step foaming method and uniform foaming method in the literature, the DGS foams prepared by the two-step foaming method exhibit not only a significant enhancement in mechanical property but also achieve the lowest thermal conductivity, while maintaining comparable and outstanding sound insulation performance. Finally, a comprehensive evaluation model using COMSOL Multiphysics was developed for the DGS foams, providing insights for optimizing foam performance through process enhancements.

Impurity convection reversal caused by edge localized turbulence for generating a stationary edge radiative layer in the HL-2A tokamak

Abstract Effect of impurity on edge turbulence was investigated on the HL-2A tokamak by using Neon supersonic molecular beam injection (SMBI). For the first time, a stationary radiative layer accompanied by edge localized turbulence lasting more than 100ms is observed at the edge region ρ=0.7-0.9. This duration is much longer than the SMBI pulse length (1.2ms), indicating that the impurity diffusion is on the whole cancelled out by the impurity convection without spreading of the localized turbulence during this period. This implies that the impurity convection is reversed from positive to negative impurity density gradient region. This reversal could be explained by the parallel impurity compression mechanism. The observed turbulence is a broadband electrostatic turbulence (25-70 kHz) propagating in the electron diamagnetic drift direction with normalized poloidal wavenumber of 0.1≤ kθρs≤0.4. It has been found that the excitation of the edge localized turbulence strongly depends on the local collisionality. This feature is qualitatively predicted by the spectral multiscale gyrokinetic turbulence simulation, which suggests that the turbulence could be a dissipative trapped electron mode (DTEM). This experiment demonstrates that mutual interaction between externally injected impurity ions and edge turbulence can generate a stationary edge radiative layer and avoid impurity core accumulation. These results could provide a potential approach for the formation of a stable impurity radiative layer by impurity injection in tokamaks.

Seasonal variability of epipelic microphytobenthos community in two subtidal areas of the Northern Adriatic Sea

We investigated the biodiversity and seasonality of subtidal benthic diatoms at two sites of the Northern Adriatic Sea differently affected by anthropogenic inputs. Sediment samples were collected seasonally, and diatom cells were then separated from the sediment using the density gradient centrifugation method. The total abundance of benthic diatoms ranged between 4,409 ± 1,638 and 77,663 ± 30,415 cells cm-2 and the biomass between 0.41 ± 0.22 and 3.66 ± 2.01 μg C cm-2. At both stations, the benthic diatoms showed a marked seasonal pattern, with maximum abundance, biomass and biodiversity in spring and minimum in summer. Motile life forms, such as Navicula, Nitzschia, Fallacia, and Psammodictyon, dominated in terms of abundance at both stations throughout the study period, while plocon (centric diatoms mainly belonging to Biddulphiaceae) increased under mixing conditions, when they represented the largest contributor to biomass. At both stations and in all seasons, the Si:N:P ratio highlighted the strong P limitation, typical of the Adriatic Sea. The ammonium concentration was the highest component of DIN in spring and summer when we observed the highest and lowest MPB abundance respectively. The preference of diatoms for ammonia, coupled with the increased daylight period, may have enhanced the spring growth, whereas in summer the hypoxic conditions may have caused a decrease. Despite the different environmental conditions, the two stations exhibited similar species compositions and seasonal trends, highlighting relative stability against anthropogenic pressures of a different nature.

Mechanisms for forming methylglyoxal complexes with benzene and ethanol molecules. Nonempirical calculations

The formation mechanism of methylglyoxal monomers, dimers, trimers, methylglyoxal+benzene, and methylglyoxal+ethanol complexes was investigated using the density functional theory (DFT) approach and the B3LYP/6-311++G(d, p) functional set. Methylglyoxal has two C=O stretching vibrations, and in solvents, the intensity of the first C=O vibration band increased sharply, and the intensity of the second C=O vibration band decreased. This is due to the C=O···H hydrogen bond formed between methylglyoxal+benzene/ethanol solvents. Also, the calculations showed that among the molecules of methyglyoxal+benzene/ethanol mainly weak interactions, i.e. Van der Waals interactions, play a dominant role. Calculations are shown the complex formation energy increases as the number of molecules increases, but the average hydrogen bond energy corresponding to each bond remains unchanged. Also, the DFT method was used to study molecular structure, quantum chemical parameters such as Mulliken atomic charge distribution, atoms in molecules (AIM), reduced density gradient (RDG) and noncovalent interaction (NCI), electron localization functions (ELF), and localized orbital locator (LOL).

Adaptive isogeometric gear contact analysis: Geometry generation, truncated hierarchical B-Spline refinement and validation

Gears are one of the most widely used transmission components. Their operation relies on the contact between mating gear teeth flanks for the transmission of power. Accurate prediction of the contact stresses at these regions, is crucial for the design and dimensioning of these systems. Gear design is centered around highly smooth involute curves that greatly influence their contact behaviour. In this paper, a fully adaptive isogeometric contact modelling scheme, based on hierarchical splines, is presented and applied to the simulation of gear contact problems. In particular, isogeometric simulation is performed for the modelling of mating pair of gear teeth, regarded as linearly elastic bodies. A boundary fitted B-Spline representation of the teeth is automatically generated from engineering design parameters and is used to define the initial discretisation basis. The numerical integration over the contact region is addressed using the so called, Gauss-Point to Surface formulation and a closest point projection procedure. Truncated hierarchical B-Splines are used to capture the highly localised nature of contact, while effectively reducing the number of degrees of freedom. The adaptivity is driven by the strain energy density gradient, which allows to automatically localise the mesh without a priori knowledge of the contact region between the teeth flanks. In our experiments we justify the choices made in different steps of our algorithm and we assess the performance of our adaptive solver with respect to classical tensor product B-Splines.

Morphology studies, optic proprieties, hirschfeld electrostatic potential mapping, docking molecular anti-inflammatory, and dynamic molecular approaches of hybrid phosphate

The above current study intends to identify new prospects for developing viable epilepsy treatments. To attain this purpose, the created P-carboxylammonium di-hydrogen monohydrate called (I). The research reveals the existence of both intermolecular (O–H⋯O) as well as N–H⋯O intramolecular hydrogen bonding in crystal packing patterns. As the fingerprint plots illustrate the different sorts of interactions and the hybrid system's relative abundance of each, However, the molecular docking results clearly demonstrate five typical hydrogen bonds, with the best binding posture of −4.757 kcal/mol for Lys244, Val272, Arg241, and Glu273 proteins when docked with (I) ligand. As a result, we may deduce that if the (I) ligand is a pharmaceutical used to treat epilepsy, it will probably be more potent than the conventional medication. As a result, (I) was simulated using molecular dynamics (MD) and is proposed as a viable therapeutic target for antiepileptic therapy. Reduced Density Gradient (RDG) analysis, highlighted the presence of significant non-covalent interactions (NCI) that contribute to the stability and structural integrity of the compound, emphasizing the importance of these interactions in the context of its potential applications, particularly in drug design and molecular interactions. Finally, the ELF and LOL analyses collectively enhance the understanding of the electronic structure of compound I, revealing critical information about electron distribution, localization, and the nature of interactions within the molecular framework. These insights are essential for predicting the compound's reactivity and potential applications in fields such as pharmaceuticals and materials science.