Linear Dependence Research Articles

Quantum decoherence dynamics in stochastically fluctuating environments.

We theoretically study the decoherence of a two-level quantum system coupled to noisy environments exhibiting linear and quadratic fluctuations within the framework of a stochastic Liouville equation. It is shown that the intrinsic energy levels of the quantum system renormalize under either the linear or quadratic influence of the environmental noise. In the case of quadratic dependence, the renormalization of the energy levels of the system emerges even if the environmental noise exhibits stationary statistical properties. This is in contrast to the case under linear influence, where the intrinsic energy levels of the system renormalize only if the environmental noise displays nonstationary statistics. We derive the analytical expressions of the decoherence function in the cases where the fluctuation of the frequency difference depends linearly and quadratically on the nonstationary Ornstein-Uhlenbeck noise (OUN) and random telegraph noise (RTN) processes, respectively. In the case of the linear dependence of the OUN, the environmental nonstationary statistical property can enhance the dynamical decoherence. However, the nonstationary statistics of the environmental noise can suppress the quantum decoherence in this case under the quadratic influence of the OUN. In the presence of the RTN, the quadratic influence of the environmental noise does not give rise to decoherence but only causes a determinate frequency renormalization in dynamical evolution. The environmental nonstationary statistical property can suppress the quantum decoherence of the case under the linear influence of the RTN.

Tuning Superconductivity in Nanosecond Laser‐Annealed Boron‐Doped Si1–xGex Epilayers

Superconductivity in ultradoped Si1−xGex:B epilayers is demonstrated by nanosecond laser doping, which allows introducing substitutional B concentrations well above the solubility limit and up to 7 at%. A Ge fraction x ranging from 0 to 0.21 is incorporated in Si:B: 1) through a precursor gas, by gas immersion laser doping; 2) by ion implantation, followed by nanosecond laser annealing; and 3) by ultrahigh‐vacuum‐chemical vapor deposition growth of a thin Ge layer, followed by nanosecond laser annealing. The 30 and 75 nm‐thick Si1−xGex:B epilayers display superconducting critical temperatures Tc tuned by B and Ge between 0 and 0.6 K. Within Bardeen Cooper Schrieffer (BCS) weak‐coupling theory, Tc evolves exponentially with both the density of states and the electron–phonon potential. While B doping affects both, through the increase of the carrier density and the tensile strain, Ge incorporation allows addressing independently the lattice deformation influence on superconductivity. To estimate the lattice parameter modulation with B and Ge, Vegard's law is validated for the ternary SiGeB bulk alloy by density functional theory calculations. Its validity is furthermore confirmed experimentally by X‐ray diffraction. A global linear dependence of Tc versus lattice parameter, common for both Si:B and Si1−xGex:B, with δTc/Tc ≈ 50% for δa/a ≈1%, is highlighted.

The frustrated bilayer Ising model: A cluster mean-field approach

We investigate the Ising model on the bilayer square lattice with antiferromagnetic interactions between first-(J1) and second-neighbors (J2) inside each layer and a perpendicular antiferromagnetic interaction (Jp) between layers. The role of frustration and interlayer interactions on the thermal phase transitions are described within a variational cluster mean-field (CMF) approach. For J2/J1<1/2, the model exhibits a Néel antiferromagnetic (AF) ground-state and, for J2/J1>1/2, a stripe antiferromagnetic (SAF) ground state takes place. In the absence of interlayer interactions, a tricritical point is found in the phase boundary between SAF and paramagnetic (PM) phases. Our CMF calculations show that the ordering temperature of both AF and SAF phases is enhanced by the interlayer couplings. We also show that, at different levels of frustration, in the strong-interlayer-coupling limit, the ordering temperature is twice the one in the absence of interlayer interactions. At the weak-interlayer-coupling limit, a linear dependence of the ordering temperature with the interlayer interaction is observed, which indicates a shift exponent ϕ=1. Our investigation revealed that the model exhibits tricriticality at all strengths of the interlayer interactions, but the coupling coordinate of the tricritical point (J2/J1)t exhibits a minimum at a finite strength of Jp/J1. However, in the strong interlayer coupling limit, the coupling coordinate of the tricritical point is the same as in the decoupled (Jp=0) limit. Therefore, our CMF study reveals a persistent tricriticality in the frustrated bilayer Ising model.

Impact of MRI radiomic feature normalization for prognostic modelling in uterine endometrial and cervical cancers

Widespread clinical use of MRI radiomic tumor profiling for prognostication and treatment planning in cancers faces major obstacles due to limitations in standardization of radiomic features. The purpose of the current work was to assess the impact of different MRI scanning- and normalization protocols for the statistical analyses of tumor radiomic data in two patient cohorts with uterine endometrial-(EC) (n = 136) and cervical (CC) (n = 132) cancer. 1.5 T and 3 T, T1-weighted MRI 2 min post-contrast injection, T2-weighted turbo spin echo imaging, and diffusion-weighted imaging were acquired. Radiomic features were extracted from within manually segmented tumors in 3D and normalized either using z-score normalization or a linear regression model (LRM) accounting for linear dependencies with MRI acquisition parameters. Patients were clustered into two groups based on radiomic profile. Impact of MRI scanning parameters on cluster composition and prognostication were analyzed using Kruskal–Wallis tests, Kaplan–Meier plots, log-rank test, random survival forests and LASSO Cox regression with time-dependent area under curve (tdAUC) (α = 0.05). A large proportion of the radiomic features was statistically associated with MRI scanning protocol in both cohorts (EC: 162/385 [42%]; CC: 180/292 [62%]). A substantial number of EC (49/136 [36%]) and CC (50/132 [38%]) patients changed cluster when clustering was performed after z-score-versus LRM normalization. Prognostic modeling based on cluster groups yielded similar outputs for the two normalization methods in the EC/CC cohorts (log-rank test; z-score: p = 0.02/0.33; LRM: p = 0.01/0.45). Mean tdAUC for prognostic modeling of disease-specific survival (DSS) by the radiomic features in EC/CC was similar for the two normalization methods (random survival forests; z-score: mean tdAUC = 0.77/0.78; LRM: mean tdAUC = 0.80/0.75; LASSO Cox; z-score: mean tdAUC = 0.64/0.76; LRM: mean tdAUC = 0.76/0.75). Severe biases in tumor radiomics data due to MRI scanning parameters exist. Z-score normalization does not eliminate these biases, whereas LRM normalization effectively does. Still, radiomic cluster groups after z-score- and LRM normalization were similarly associated with DSS in EC and CC patients.

Centroidous Method for Determining Objective Weights

When using multi-criteria decision-making methods in applied problems, an important aspect is the determination of the criteria weights. These weights represent the degree of each criterion’s importance in a certain group. The process of determining weight coefficients from a dataset is described as an objective weighting method. The dataset considered here contains quantitative data representing measurements of the alternatives being compared, according to a previously determined system of criteria. The purpose of this study is to suggest a new method for determining objective criteria weights and estimating the proximity of the studied criteria to the centres of their groups. It is assumed that the closer a criterion is to the centre of the group, the more accurately it describes the entire group. The accuracy of the description of the entire group’s priorities is interpreted as the importance, and the higher the value, the more significant the weight of the criterion. The Centroidous method suggested here evaluates the importance of each criterion in relation to the centre of the entire group of criteria. The stability of the Centroidous method is examined in relation to the measures of Euclidean, Manhattan, and Chebyshev distances. By slightly modifying the data in the original normalised data matrix by 5% and 10% 100 and 10,000 times, stability is examined. A comparative analysis of the proposed Centroidous method obtained from the entropy, CRITIC, standard deviation, mean, and MEREC methods was performed. Three sets of data were generated for the comparative study of the methods, as follows: the mean value for alternatives with weak and strong differences and criteria with linear dependence. Additionally, an actual dataset from mobile phones was also used for the comparison.

On the Potential of Biomass-Fueled Externally Fired Micro-Gas Turbines in the Energy Transition: Off-Design Performance Analysis

Abstract The potential of replacing the use of natural gas with biomass gasification syngas through an externally fired micro-gas turbine (EFMGTs) is the main scope of this study. This includes the performance assessment at various off-design and ambient conditions compared to a reference natural-gas-fired Micro-Gas Turbine. The penetration of biomass use in the decentralized combined heat and power (CHP) sector can reduce fossil fuel dependency and contribute to the achievement of the net-zero emissions target. For this purpose, an analytical externally fired thermodynamic model is incorporated and validated with an artificial neural network (ANN) based on a natural-gas-fired micro-gas turbine unit. An operating strategy is proposed to ensure the system's safe operation under any fuel input conditions. The performance between the investigated cases is compared using an exergetic analysis. The main loss contributors that determine each case's performance are the exit losses. The substantial decrease of the latter results in high externally fired part-load efficiency, maximizing 110% of design-point efficiency. System performance has a linear dependency on ambient conditions. The increased flexibility introduced by the proposed operating strategy case facilitates the transition from natural gas to biomass, especially for higher heat-to-power ratio demands. The analysis highlights that the current externally fired configuration lags behind in high electrical demands (&amp;gt;90 kWel). However, this deficiency is diminished in cold ambient temperatures (&amp;lt;0 °C), indicating that the proposed technology is very opportune for these climatic conditions.

High-temperature corrosion testing of titanium beryllides in the presence of water vapor and oxygen

Beryllium-based intermetallics are promising materials for the blankets of future fusion reactors and have potential applications in other areas of the nuclear industry, such as fission reactor reflectors and space technology. Understanding the high-temperature corrosion behavior of these materials in a noble gas medium containing chemically active impurities is essential for evaluating their suitability and guiding their application.This study investigates the high-temperature corrosion of titanium beryllide Be12Ti in the form of plate and grinded samples, produced by JSC “Ulba Metallurgical Plant” (Ust-Kamenogorsk, Kazakhstan). The corrosion tests were conducted under non-isothermal vapor-gas mixture (Ar + D2O or Ar + H2O flowing atmospheres) purging conditions using thermogravimetric (TG) analysis, differential scanning calorimetry (DSC), and mass-spectrometry of the gas phase.As a result of the corrosion tests, new experimental data on thermal effects have been obtained, describing the corrosion processes of Be12Ti samples across a wide range of temperatures and various heating rates in the presence of water vapor in the purge gas. The dependencies of sample mass change under heating conditions have been determined, and the characterization results of the samples before and after high-temperature corrosion tests are presented.Corrosion of titanium beryllides, both for Be12Ti plate and grinded samples, follows similar mechanisms. At around 500 °C, the mass of the samples begins to increase, and hydrogen isotopes are released. The test results indicate that corrosion of titanium beryllides with varying surface inhomogeneities proceeds similarly within the temperature range of 500–900 °C, showing a linear dependence on temperature.The results revealed significant insights into the oxidation mechanisms and the formation of corrosion products, which are crucial for optimizing the material's performance in fusion reactor environments.

Disordered magnetic ground state in a quasi-1-D d4columnar iridate Sr3LiIrO6.

Spin-orbit coupling (SOC) offers a large variety of novel and extraordinary magnetic and electronic properties in otherwise 'ordinary pool' of heavy ion oxides. Here we present a detailed study on an apparently isolated hexagonal 2Hspin-chain d4iridate Sr3LiIrO6(SLIO) with geometric frustration. Our structural studies reveal Li-Ir chemical order with desired stoichiometry in this compound, while x-ray absorption together with x-ray photoemission spectroscopic characterizations establish pure 5+ valence of Ir. We have established a magnetic ground state with finite Ir5+magnetic moments in this compound, contrary to the anticipated nonmagnetic Jeff= 0 state, through combined dc susceptibility,7Li nuclear magnetic resonance (NMR), muon spin relaxation (μSR) and ab-initio electronic structure studies. These investigations together with ac magnetic susceptibility and specific heat measurements reveal that despite having noticeable antiferromagnetic correlation among the Ir5+local moments, this system does not magnetically order down to at least 0.05 K, possibly due to geometrical exchange frustration, arising from the comparable nearest- and next-nearest-neighbor interchain Ir-O-O-Ir superexchange interaction strengths with opposite signs. However, the zero-field (ZF) μSR analysis shows emergence of a considerable proportion of spin-freezing on top of a spin-fluctuating dynamic magnetic background down to the lowest measured&#xD;temperature of 1.7 K, possibly due to some inhomogeneity and/or the much stronger intra-column Ir-Ir magnetic exchange interaction&#xD;strength relative to the inter-column Ir-Ir ones. The linear temperature dependence of the magnetic specific heat (Cm) in both zero and applied magnetic fields, plus the power-law behavior of the NMR spin-lattice relaxation rate suggest a gapless spinon density of states in this charge gapped disordered magnetic ground state of Sr3LiIrO6.

Study of secondary charged particles produced in 12C-emulsion interactions at 4.5A GeV/c

This paper deals with the interactions of [Formula: see text]C-nucleus with the nuclear emulsion at 4.5[Formula: see text]A[Formula: see text]GeV/c, focused on distributions of multiplicity and the variation of the average multiplicities for secondary charged particles (black, gray, shower, and heavy particles) for the events released from these interactions. These averages have been calculated based on a model of modified cascade evaporation. A comparison has been made between the average multiplicities of the charged secondary particles produced from [Formula: see text]C and others from projectiles that interact with the nuclear emulsion at different energies, this comparison of [Formula: see text]C with other projectiles shows the fluctuations of the values of the average shower with gray for [Formula: see text]O and [Formula: see text]Si interactions occurring somewhat faster. The average number of shower, gray particles increases with the increasing mass number of the projectile Ap, except for black particles, which are nearly constant. The correlations of the average multiplicities for the different charged secondary particles are discussed. There is strong linear dependence in the correlations of average particles of shower, compound, and heavy on gray particles. The results of experimental and theoretical data were also verified with recent analysis data and new observations and were found to be consistent. Moreover, the results indicate that the residual target nucleus may have reached a temperature and constant excitation energy at a certain value for shower particles. The excess amount of energy at higher values of shower particles may be pumped into the system, and this energy may be expended during a transition of phase in the target nucleus system. The theoretical calculation results show good agreement with experimental data.

Femtosecond Stimulated Raman Spectroscopy of Linear Carotenoids.

Femtosecond stimulated Raman spectroscopy (FSRS) and transient absorption data measured in a single experiment are used to determine the vibronic properties of the S1 state of linear carotenoids with different conjugation lengths. The Raman band corresponding to the C═C stretching mode in the S1 state peaks at 1799 cm-1 (neurosporene), 1802 cm-1 (spheroidene), and 1791 cm-1 (lycopene). Contrary to the ground state C═C mode, variation of the C═C stretching mode in the S1 state is small and does not follow a linear dependence on N. The lifetime of the Raman band matches the S1 decays obtained from transient absorption, confirming its S1 state origin. Direct comparison of transient absorption and FSRS signals allowed us to assign Raman signatures of nonrelaxed S1 and S0 states. For lycopene, FSRS data identified a component associated with a downshifted ground state C═C mode, which matches the dynamics of the S* signal observed in transient absorption data.

How to accurately quantify brain magnetic susceptibility in the context of Parkinson's disease: Validation on phantoms and healthy volunteers at 1.5 and 3 T.

Currently, brain iron content represents a new neuromarker for understanding the physiopathological mechanisms leading to Parkinson's disease (PD). In vivo quantification of biological iron is possible by reconstructing magnetic susceptibility maps obtained using quantitative susceptibility mapping (QSM). Applying QSM is challenging, as up to now, no standardization of acquisition protocols and phase image processing has emerged from referenced studies. Our objectives were to compare the accuracy and the sensitivity of 10 QSM pipelines built from algorithms from the literature, applied on phantoms data and on brain data. Two phantoms, with known magnetic susceptibility ranges, were created from several solutions of gadolinium chelate. Twenty healthy volunteers from two age groups were included. Phantoms and brain data were acquired at 1.5 and 3 T, respectively. Susceptibility-weighted images were obtained using a 3D multigradient-recalled-echo sequence. For brain data, 3D anatomical T1- and T2-weighted images were also acquired to segment the deep gray nuclei of interest. Concerning in vitro data, the linear dependence of magnetic susceptibility versus gadolinium concentration and deviations from the theoretically expected values were calculated. For brain data, the accuracy and sensitivity of the QSM pipelines were evaluated in comparison with results from the literature and regarding the expected magnetic susceptibility increase with age, respectively. A nonparametric Mann-Whitney U-test was used to compare the magnetic susceptibility quantification in deep gray nuclei between the two age groups. Our methodology enabled quantifying magnetic susceptibility in human brain and the results were consistent with those from the literature. Statistically significant differences were obtained between the two age groups in all cerebral regions of interest. Our results show the importance of optimizing QSM pipelines according to the application and the targeted magnetic susceptibility range, to achieve accurate quantification. We were able to define the optimal QSM pipeline for future applications on patients with PD.

Bases for optimising stabiliser decompositions of quantum states

Stabiliser states play a central role in the theory of quantum computation. For example, they are used to encode computational basis states in the most common quantum error correction schemes. Arbitrary quantum states admit many stabiliser decompositions: ways of being expressed as a superposition of stabiliser states. Understanding the structure of stabiliser decompositions has significant applications in verifying and simulating near-term quantum computers. We introduce and study the vector space of linear dependencies of n-qubit stabiliser states. These spaces have canonical bases containing vectors whose size grows exponentially in n. We construct elegant bases of linear dependencies of constant size three. Critically, our sparse bases can be computed without first compiling a dictionary of all n-qubit stabiliser states. We utilise them to explicitly compute the stabiliser extent of states of more qubits than is feasible with existing techniques. Finally, we delineate future applications to improving theoretical bounds on the stabiliser rank of magic states.

A novel methodology to fabricate freestanding (CNFs-PVA)-MSP sensors in wireless humidity sensing applications

A novel methodology to fabricate freestanding (CNFs-PVA)-MSP sensors in wireless humidity sensing applications has been developed. This innovative fabrication methodology integrates a spin-coating technique with a unique magnetic sandwich fixture technology. Based on the developed sensor’s platform, the humidity sensing performance of the wireless sensors was studied at room temperature. The sensor’s signal, represented by the resonant frequency (RF), exhibits a linear correlation with relative humidity (RH). Models have been uncovered to describe the sensing behavior of the humidity response. Additionally, the RF alteration demonstrates a linear dependence on the thickness of the CNFs-PVA composite layer. This study systematically explores and discusses the sensitivity, response time, and cyclic humidity sensing stability of the MSP-based sensors. Remarkably, the MSP-based sensors exhibit good stability in humidity sensing throughout a seven-day cyclic test. In summary, this novel fabrication methodology not only enables the fabrication of diverse wireless organic material-MSP-based sensors with appealing overall wireless humidity sensing performance but also provides a novel methodology for crafting miniaturized organic material-ferromagnetic material double-layer devices, offering advantages such as simple handling, cost-effectiveness, and high fabrication efficiency.

Non-gaussian Saha’s ionization in Rindler spacetime and the equivalence principle

We investigate the non-Gaussian effects of the Saha equation in Rindler space via Tsallis statistics. By considering a system with cylindrical geometry, we deduce the non-Gaussian Saha ionization equation for a partially ionized hydrogen plasma that expands with uniform acceleration. We demonstrate conditions for the validity of the equivalence principle within the realms of both Boltzmann–Gibbs and Tsallis statistics. In the non-Gaussian framework, our findings reveal that the effective binding energy exhibits a quadratic dependence on the frame acceleration, in contrast to the linear dependence predicted by Boltzmann–Gibbs statistics. We show that an accelerated observer shall notice a more pronounced effect on the effective binding energy for a>0\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$a>0$$\\end{document} and a more attenuated one when a<0\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$a<0$$\\end{document}. We also ascertain that an accelerated observer will measure values of q smaller than those measured in the rest frame. Besides, assuming the equivalence principle, we examine the effects of the gravitational field on the photoionization of hydrogen atoms and pair production. We show that both photoionization and pair production are more intensely suppressed in regions with a strong gravitational field in a non-Gaussian context than in the Boltzmann–Gibbs framework. Lastly, constraints on the gravitational field and the electron and positron chemical potentials are derived.

КОРРЕЛЯЦИОННЫЙ АНАЛИЗ СИЛЫ СВЯЗИ МЕЖДУ РЕЗУЛЬТАТАМИ МОНИТОРИНГА АВАРИЙНОГО НЕФТЯНОГО ЗАГРЯЗНЕНИЯ ПОЧВ СКРИНИНГОВЫМИ МЕТОДАМИ

Major accidents at oil and gas industry enterprises related to soil contamination with petroleum products are considered. Based on the analysis of scientific research, it was determined that the existing methods for assessing the content of petroleum products in the soil have a number of significant limitations. Overcoming them requires the organization of a soil monitoring system, characterized by the possibility of rapid determination of pollutants and the allocation of clear boundaries of the permissible content of oil and petroleum products. The use of the arbitration method of infrared spectroscopy and the molecular luminescence method for estimating the content of petroleum products in the soil is experimentally justified. A correlation analysis was carried out between the measurement results obtained using the two presented methods. It was found that at low concentrations of petroleum products in soils, there is a linear dependence with a very high binding force, characterized by a Pearson correlation coefficient of 0,93. With relatively high values of the content of petroleum products in the soil and a significant spread of the experimental data obtained, it is advisable to use rank correlation. The use of the identified dependencies allows us to form a fairly complete picture of the situation in the study area associated with soil contamination with petroleum products, based on the results obtained using one of the presented screening methods. This greatly simplifies the procedure for assessing the state of the soil cover and creates prerequisites for reducing decision-making time and increasing the responsiveness to emerging emergencies.

Chain-Length Dependence of Peptide-Lipid Bilayer Interaction Strength and Binding Kinetics: A Combined Theoretical and Experimental Approach.

Physical interactions between polypeptide chains and lipid membranes underlie critical cellular processes. Yet, despite fundamental importance, key mechanistic aspects of these interactions remain elusive. Bulk experiments have revealed a linear relationship between free energy and peptide chain length in a model system, but does this linearity extend to the interaction strength and to the kinetics of lipid binding? To address these questions, we utilized a combination of coarse-grained molecular dynamics (CG MD) simulations, analytical modeling, and atomic force microscopy (AFM)-based single molecule force spectroscopy. Following previous bulk experiments, we focused on interactions between short hydrophobic peptides (WLn, n = 1, ..., 5) with 1-palmitoyl-2-oleoyl-glycero-3-phosphocholine (POPC) bilayers, a simple system that probes peptide primary structure effects. Potentials of mean force extracted from CG MD recapitulated the linearity of free energy with the chain length. Simulation results were quantitatively connected to bulk biochemical experiments via a single scaling factor of order unity, corroborating the methodology. Additionally, CG MD revealed an increase in the distance to the transition state, a result that weakens the dependence of the dissociation force on the peptide chain length. AFM experiments elucidated rupture force distributions and, through modeling, intrinsic dissociation rates. Taken together, the analysis indicates a rupture force plateau in the WLn-POPC system, suggesting that the final rupture event involves the last 2 or 3 residues. In contrast, the linear dependence on chain length was preserved in the intrinsic dissociation rate. This study advances the understanding of peptide-lipid interactions and provides potentially useful insights for the design of peptides with tailored membrane-interacting properties.

Mechanism, thermochemistry, and kinetics of formation of PhC(O)H and HOPhC(O)H during unimolecular decomposition of P-PhC(O2•)HPhOH.

Bisphenols are one of the main components of bio-oil, produced during the pyrolysis of lignin-containing biomass. Synthetic bisphenols are used in polycarbonate plastics, epoxy resins, and thermal papers. Their mechanism of oxidation is important for the determination of the fire safety of these materials and the possibility of using them as additives in fuels for the decrease and description of ignition delays, as well as for the determination of their health risk assessment in medicine. One representative of bisphenols is p-benzylphenol (p-PhCH2PhOH), which is formed during the fast pyrolysis of lignine-containing biomass. Its thermochemistry of oxidation has been partially studied previously. It is shown that the reaction of chain oxidation of p-PhCH2PhOH is thermochemically favorable at low temperatures. However, these studies consider only two pathways of this reaction: (1) the chain oxidation of RH by RO2• and (2) the tautomerization of R'HO2• to R'O2H with following production of R'O• and OH radicals. At the same time, the reactions of intramolecular rearrangement of RO2•, produced PhC(O)H and •PhOH or HOPhC(O)H and •Ph, are not reported but can be an important part of its oxidation mechanism. The five DFT (M06-2X (i = 1), B3LYP (i = 2), wB97XD (i = 3), M08HX (i = 4), MN15 (i = 5)) approaches with 6-311 + + G(d,p) basis set are used for the determination of standard enthalpies of atomization (ΔraH°(Xi)) of considered compounds (molecules, radicals, and transition states). These values of ΔraH°(Xi) are corrected using the empirical linear calibration dependencies, reported previously. The different calibration dependencies are used for the hydrocarbons (including the aromatics and simple oxygenated derivatives) and for the peroxides. The corrected values of ΔraH°(Xi, CORR) are used according to Hess's law for the determination of ΔfH°(Xi, CORR). The most consistent values of ΔfH°(X, MEAN) are derived from the coordination of the values of ΔfH°(Xi,CORR) using the intersection of their values of standard deviations (3SDi). These values of ΔfH°(X, MEAN), as well as the B3LYP values of S°(X), which are accounting the frequencies correction and internal rotations, as well as their temperature dependencies, are used for the determination of thermochemistry of considered reactions and of the calculation, within transition state theory (TST), of the values of high pressure limits of the rate constant. The values of H°(Xi), S°(Xi), and G°(Xi) are calculated using the Gaussian 16w program. The considered mechanism is prepared using ISIS/Draw package. The temperature dependencies of thermochemical properties and the values of rate constants are determined using the ChemRate program (v.1.5). The optimized structures are visualized using the Chemcraft package.

Nigella sativa Oil-loaded Ethanolic Vesicular Gel for Imiquimod-induced Plaque Psoriasis: Physicochemical Characterization, Rheological Studies, and In vivo Efficacy.

The therapeutic effect of NS oil in mild to moderate psoriasis is limited owing to low play load of thymoquinone ( &#60; 15 %w/w), irritation, dripping, low viscosity and thus, less contact time on the lesions. This study aimed at developing and characterizing the ethanolic vesicular hydrogel system of Nigella sativa (NS) oil (NS EV hydrogel) for the enhancement of anti-psoriatic activity. The objective of this study was to develop NS EV hydrogel and evaluate its anti-psoriatic activity. The identification and quantification of TQ content in different NS seed extracts and marketed oil were measured by an HPTLC method using n-hexane and ethyl acetate as solvent systems. Preparation of ethanolic vesicles (EVs) was performed by solvent injection method, while its antipsoriatic activity was evaluated employing an Imiquad (IMQ)-induced plaque psoriasis animal model. A compact HPTLC band was obtained for TQ at an Rf value of 0.651. The calibration plot was linear in the range of 1-10 μg/spot, and the correlation coefficient of 0.990 was indicative of good linear dependence of peak area on concentration. From the different NS sources, the high TQ content was obtained in the marketed cold press oil, i.e., 1.45±0.08mg/ml. Out of various NS oilloaded EVs, the F6 formulation revealed the smallest particle size (278.1nm), with log-normal size distribution (0.459) and adequate entrapment efficiency. A non-uniform shape was observed in the transmission electron microscopy. The viscosity of F6 formulation hydrogel was 32.34 (Pa·s), which exhibited plastic behavior. In vivo, efficacy studies demonstrated decreased inflammation of the epidermis and dermis and a marked decrease in the levels of IL-17 by NS EV hydrogel compared to plain NS oil and standard drugs (Betamethasone and Dr. JRK Psorolin Oil). It may be concluded from the findings that NS-loaded EV gel was as good as betamethasone cream but more efficacious than the other treatments.

AIE Active Blue Light Emitting Pyridine Functionalized Quinoxaline and Pyridopyrazine Derivatives Exhibiting Reversible Acidofluorochromism and Thermal Sensitivity

This work presents a systematic study of five novel closely related pyridine-substituted quinoxaline and pyridopyrazine derivatives 3a-e. Modifying the quinoxaline framework by introducing electron donating and accepting units led to fine-tuning of optical, thermal, and electrochemical properties. The single crystal X-ray diffraction studies revealed a Y-shaped structure with a herringbone packing arrangement. These compounds showed aggregation-induced emission with the formation of J-aggregates. These compounds emitted blue fluorescence with CIEy < (0.08) in CHCl3 and CIEy < (0.09) in the solid state. The band gaps were evaluated using UV-visible spectroscopy and density functional theory (DFT). The optical band gaps in the solid state were in the 2.83-3.05 eV range. They exhibited reversible switching in emission properties upon treatment with trifluoroacetic acid (TFA) and triethylamine (TEA) in both solution and solid states, which was utilized to fabricate filter paper strips to detect volatile acids. The emission of compounds also displayed linear temperature dependence.

Detecting arrays for effects of multiple interacting factors

Detecting arrays provide test suites for complex engineered systems in which many factors interact. The determination of which interactions have a significant impact on system behaviour requires not only that each interaction appear in a test, but also that its effect can be distinguished from those of other significant interactions. In this paper, compact representations of detecting arrays using vectors over the finite field are developed. Covering strong separating hash families exploit linear independence over the field, while the weaker elongated covering perfect hash families permit some linear dependence. For both, probabilistic analyses are employed to establish effective upper bounds on the number of tests needed in a detecting array for a wide variety of parameters. The analyses underlie efficient algorithms for the explicit construction of detecting arrays.