Empirical Scale Research Articles

A Study of Time Evolution of Some Cosmological Parameters in The Framework of an Anisotropic Kaluza-Klein Metric Using an Empirical Exponential Scale Factor

The present study attempts to determine the time dependence of some cosmological parameters in flat space (i.e., a space of zero spatial curvature), in the framework of an anisotropic Kaluza-Klein metric. The field equations for this work have been derived from the metric by assuming a power-law relation between the normal scale factor and the scale factor corresponding to the extra (i.e., the fifth) dimension. An empirical scale factor, having the expression of a = B exp(αtβ), has been used here in order to derive the expressions for some cosmological parameters as functions of time. The reason for choosing this scale factor is that it generates an expression for the deceleration parameter which undergoes a change of sign, as time goes on, from positive to negative, indicating a transition of the universe from an initial state of decelerated expansion to that of an accelerated expansion (which is its present state), as has been inferred from astrophysical observations. We have graphically depicted the evolution of some cosmological parameters with respect to what one may call the relative time, expressed as t/t0, where t0 is the present age of the universe. The present study finds the dynamical cosmological constant (Λ) to be negative, and it becomes less negative with time, changing at a gradually decreasing rate. The dependence of pressure of the all-pervading cosmic fluid upon density, corresponding to the fifth dimension, has been described in terms of a skewness parameter (δ) which comes out to be decreasing with time. The anisotropy factor has been calculated in this study, whose numerical value has been found to be decreasing with time, indicating a journey of the universe towards phases of gradually smaller anisotropy.

The Impact of Flow Patterns Due to the Cold Lahar Flooding of Mount Semeru on the Collapse of the Bridge Connecting Malang District and Lumajang District

The flow patterns that occur in rivers as a result of falling cold lava often cause damage here and there. This incident cannot be separated from the large volume of water mixed with material that crosses the open channel which is caused by input water supply or water supply from river reservoirs crossed by cold lava. by water researchers for water mixed with volcanic eruption material suspended above. The event of water flowing through a river is influenced by the presence of the surface profile of the river bed and the various widths of the river that occur. If a volume with a certain viscosity is given, a thick flow will be formed that can be seen on the surface of the river, while that which is not visible to the naked eye above the water surface is called thick viscosity. If the runoff of cold lava material that occurs in the channel is not measured, it will result in wild jumps. The wild and viscous jumping structure that has been arranged can be observed as to how the flow pattern occurs. To avoid not detecting the flow pattern, water measuring structures are needed, one of which is a threshold with openings below or what is known as flow above the threshold along with existing bridge buildings around it. This sluice gate is easy to operate manually. The need for water operations with excess water availability is not an easy thing to calculate, because of the influence of depth and jumps that occur around the bridge, hydraulic jump patterns often ignore this measurability, this will be an obstacle if there is a large supply of cold lava. mixed with rainwater during peak conditions in the drainage process. Observations of this completion need to be proven by carrying out model tests using a tool known as the Threshold which produces a water jump along with the material. This requires further investigation for research in the model channel. For modeling thresholds and bridges connecting between plains, this tool provides instruments and many threshold treatments as well as regulating pressurized water with a pump at a certain flow rate in a measurable manner. To analyze the height of building damage, determine the flow pattern, speed by observation, test results with valve openings on certain pumps, researchers tested and measured the position of cold lava deposits one by one, the position of the slope of the river in certain sections, starting with an opening of 0.5; 0.75, read the instrument, move the threshold position from a bridge distance of 20 cm, 40 cm, to the furthest distance of 240 cm. Make graphs of test results for the threshold of the bridge opening transfer tool by testing the tool and opening 3 times for each pump opening, recording, mapping the depth values, jump length and travel time of the instrument on the test tool. Recommend the results of the analysis of the Threshold and Bridge tests to provide information to bridge construction planners that the test results with various threshold positions in certain conditions have the value of the Glidik II bridge collapse, the jump with the travel time of the speed of passing cold lava. Next, the bridge is determined and the next threshold can be used to determine how severe the damage is to the river. This research is laboratory research with threshold and bridge models. The target of this output is a journal article resulting from a simulation of determining the flow pattern that occurs in the channel by shifting the position of the threshold relative to the location of the bridge from the channel model with various diameter sizes of the model material, the results of which are in the form of a table and graphed on the part modeled in the water laboratory, especially flow with sediment and cold lava material. The results of this section were observed up to the collapse of the bridge at a depth of 4.5 cm with an opening of ½ second to 37 (on the model scale) observed or a depth of 45 meters (on the empirical scale). to then be written in the form of an article to be included in an international journal.

Unraveling the effect of molecular medium on the fluorosolvatochromism of the biphenyl- salicylate derivative drug Diflunisal: Experimental and computational study

Understanding the photochemical behavior of a photosensitive drug through its molecular properties is crucial for assessing potential phototoxicity. In this study, we examine how the molecular microenvironment influences the physicochemical and photochemical properties of Diflunisal (DIF), an organofluorine salicylate derivative drug. To elucidate the photophysical properties of DIF, we employed absorption and fluorescence spectroscopy techniques combined with various DFT-based computational methods. The solvatochromic and fluorescence behaviors of DIF were investigated employing various neat solvents of various polarity and hydrogen bonding (HB) capabilities. The molecular behavior of DIF exhibited mixed fluorosolvatochromism, where a negative fluorosolvatochromism is noted as solvent polarity increases, where DIF exhibited positive fluorosolvatochromism within the examined set of protic polar solvents. These fluorosolvatochromic behaviors suggest that a combination of factors, including solvent polarity, hydrogen bonding capacity, and specific solvation effects, influences the fluorosolvatochromic properties of DIF. To elucidate the impact of specific and non-specific interactions between DIF and solvent on the fluorosolvatochromism of DIF, we utilized Catalán’s four empirical scales model. The results revealed that the solvent’s acidity, basicity, and polarizability had approximately equivalent and notable impacts on the fluorosolvatochromic behavior of DIF. For a molecular-level explanation of the experimental spectral properties, we employed DFT and TD-DFT/B3LYP/6–31 + G(d) computational methods, incorporating the IEFPCM implicit solvation approach. It is also revealed that the negative fluorosolvatochromism of DIF is attributed to the solvent’s impact on the main electronic transition, namely HOMO → LUMO. It is revealed as well that not only the salicylate moiety is affected by the solvent, but also the biphenyl moiety can exhibit a major contribution to the observed behavior. The results presented here offer insights into the photochemical behavior of DIF within various microenvironments at the molecular level. This understanding could inform future endeavors aimed at mitigating induced toxicity and side effects of DIF.

New QSPR molecular descriptors based on low-cost quantum chemistry computations using DFT/COSMO approach

This work presents a simple computational methodology to determine new theoretical molecular descriptor scales convenient for use in QSPR correlations and the analysis of solvation-related properties. On the basis of low-cost quantum chemical computations using DFT/COSMO approach, in particular that implemented in the ADF/COSMO-RS module of the Amsterdam Modeling Studio program package, optimized geometry and local screening charge density of a considered molecule are obtained and related to the proposed descriptors through an a priori simple reasoning. Values of four molecular descriptors, namely volume VCOSMO∗, hydrogen bond/Lewis acidity αCOSMO and basicity βCOSMO, and charge asymmetry of the nonpolar region of the molecule δCOSMO have been calculated and are presented for sets of 128 non-ionic organic molecules and 47 ions composing ionic liquids. Relation of the proposed scales to some others that are widely known or presented recently in the literature has been examined. Although the present methodology is completely independent of any experimental data, the theoretical descriptor scales proposed here have been found to correlate linearly quite well with the respective empirical scales (mostly R2 > 0.8, and for some R2 > 0.9). For non-ionic organics, just the direct proportionality provided adequate fits of the well-established prominent scales such as those of Abraham, Klamt, Kamlet-Taft, Catalan, Gutmann, and Laurence and showed only a few statistically justifiable outliers. For ions composing ILs, the linear fits of seven acidity or basicity scales presented previously with those proposed in this work were of similar quality. Examining the observed outliers, several descriptor values reported in the literature were identified as being in error. Good performance of the new descriptor scales has been demonstrated by employing them for LSER fitting of various solvation-related thermodynamic and kinetic properties such as standard vaporization enthalpy, standard hydration enthalpy, air–water partition coefficient, air-IL partition coefficient, and solvent effects on the activation Gibbs energy or rate constant of SN1 and SNAr reactions. The quality of these correlations appears to be comparable to that of the correlations currently available for these properties, regardless of the role, solute or solvent, the involved molecules played.

One-shot design elevates functional expression levels of a voltage-gated potassium channel.

Membrane proteins play critical physiological roles as receptors, channels, pumps, and transporters. Despite their importance, however, low expression levels often hamper the experimental characterization of membrane proteins. We present an automated and web-accessible design algorithm called mPROSS (https://mPROSS.weizmann.ac.il), which uses phylogenetic analysis and an atomistic potential, including an empirical lipophilicity scale, to improve native-state energy. As a stringent test, we apply mPROSS to the Kv1.2-Kv2.1 paddle chimera voltage-gated potassium channel. Four designs, encoding 9-26 mutations relative to the parental channel, were functional and maintained potassium-selective permeation and voltage dependence in Xenopus oocytes with up to 14-fold increase in whole-cell current densities. Additionally, single-channel recordings reveal no significant change in the channel-opening probability nor in unitary conductance, indicating that functional expression levels increase without impacting the activity profile of individual channels. Our results suggest that the expression levels of other dynamic channels and receptors may be enhanced through one-shot design calculations.

Reinterpretation of the Thorpe Length Scale

Abstract In 1977, S. A. Thorpe proposed a method to estimate the dissipation rate ε of turbulence kinetic energy (TKE) in an overturning turbulent layer in a lake, by sorting the observed (unstable) density profile to render it stable and thus deriving a length scale LT named after him, from the resulting vertical displacements of water parcels. By further proposing that this purely empirical scale (with no a priori physical basis, unlike many other turbulence length scales) is proportional to the Ozmidov scale LO, definable only for stably (not unstably or neutrally) stratified flows, he was able to extract ε. The simplicity of the approach that requires nothing but CTD (Conductivity, Temperature and Depth) casts in water bodies, including lakes and oceans, made it attractive, until microstructure profilers were developed and perfected in later decades to actually make in-situ measurements of ε. Since equivalent microstructure devices are not available for the atmosphere, Thorpe technique has been resurrected in recent years for application to the atmosphere, using potential temperature profiles obtained from high vertical resolution radiosondes. Its popularity and utility have increased lately, in spite of unresolved issues related to the validity of assuming LT is proportional to LO. In this study, we touch upon these issues and offer an alternative interpretation of the Thorpe length scale as indicative of the turbulence velocity scale σK, which allows Thorpe sorting technique to be applied to all turbulent flows, including those generated by convection.

A Machine Learning Model for Identifying Sexual Health Influencers to Promote the Secondary Distribution of HIV Self-Testing Among Gay, Bisexual, and Other Men Who Have Sex With Men in China: Quasi-Experimental Study.

Sexual health influencers (SHIs) are individuals actively sharing sexual health information with their peers, and they play an important role in promoting HIV care services, including the secondary distribution of HIV self-testing (SD-HIVST). Previous studies used a 6-item empirical leadership scale to identify SHIs. However, this approach may be biased as it does not consider individuals' social networks. This study used a quasi-experimental study design to evaluate how well a newly developed machine learning (ML) model identifies SHIs in promoting SD-HIVST compared to SHIs identified by a scale whose validity had been tested before. We recruited participants from BlueD, the largest social networking app for gay men in China. Based on their responses to the baseline survey, the ML model and scale were used to identify SHIs, respectively. This study consisted of 2 rounds, differing in the upper limit of the number of HIVST kits and peer-referral links that SHIs could order and distribute (first round ≤5 and second round ≤10). Consented SHIs could order multiple HIV self-testing (HIVST) kits and generate personalized peer-referral links through a web-based platform managed by a partnered gay-friendly community-based organization. SHIs were encouraged to share additional kits and peer-referral links with their social contacts (defined as "alters"). SHIs would receive US $3 incentives when their corresponding alters uploaded valid photographic testing results to the same platform. Our primary outcomes included (1) the number of alters who conducted HIVST in each group and (2) the number of newly tested alters who conducted HIVST in each. We used negative binomial regression to examine group differences during the first round (February-June 2021), the second round (June-November 2021), and the combined first and second rounds, respectively. In January 2021, a total of 1828 men who have sex with men (MSM) completed the survey. Overall, 393 SHIs (scale=195 and ML model=198) agreed to participate in SD-HIVST. Among them, 229 SHIs (scale=116 and ML model=113) ordered HIVST on the web. Compared with the scale group, SHIs in the ML model group motivated more alters to conduct HIVST (mean difference [MD] 0.88, 95% CI 0.02-2.22; adjusted incidence risk ratio [aIRR] 1.77, 95% CI 1.07-2.95) when we combined the first and second rounds. Although the mean number of newly tested alters was slightly higher in the ML model group than in the scale group, the group difference was insignificant (MD 0.35, 95% CI -0.17 to -0.99; aIRR 1.49, 95% CI 0.74-3.02). Among Chinese MSM, SHIs identified by the ML model can motivate more individuals to conduct HIVST than those identified by the scale. Future research can focus on how to adapt the ML model to encourage newly tested individuals to conduct HIVST. Chinese Clinical Trials Registry ChiCTR2000039632; https://www.chictr.org.cn/showprojEN.html?proj=63068. RR2-10.1186/s12889-021-11817-2.

An urban image in an urbanized landscape: measuring the visual impact of Tibur's amphitheater

Abstract Though infrequently used and largely superfluous, amphitheaters were often the most physically imposing and ideologically charged structures in a Roman city. The preponderance of extramural amphitheaters in Italy and their appearance in visual culture confirm they were potent markers of urban life and civic status. This paper contextualizes Tibur's imperial amphitheater within the Roman suburbium's persistent urban sprawl and villas, especially Hadrian's Villa, using a novel GIS visibility analysis. Its apparent size from various points in the surrounding landscape is quantified within empirical and qualitative scales developed for modern visual impact assessments. The results demonstrate the amphitheater's suburban location did more than integrate Tibur's extramural growth into the older urban center. It emphasized the city's urban appearance, even from long distances, and monumentalized alternate routes to the city used by the villa-owning elite, countering the ambiguous status of a liminal city that was both Rome's annex and an autonomous municipium.

Incorporation of Empirical Gain and Loss Mechanisms in Open Quantum Systems through Path Integral Lindblad Dynamics.

Path integrals offer a robust approach for simulating open quantum dynamics with advancements transcending initial system size limitations. However, accurately modeling systems governed by mechanisms that do not conserve the number of quantum particles, such as lossy cavity modes, remains a challenge. We present a method to incorporate such empirical source and drain mechanisms within a path integral framework using quantum master equations. This technique facilitates rigorous inclusion of bath degrees of freedom while accommodating empirical time scales via Lindbladian dynamics. Computational costs are primarily driven by the path integral method with minimal overhead from Lindbladian terms. We use it to study exciton transport in a four-site Fenna-Matthews-Olson model, examining the potential loss of the exciton to the reaction center. This path integral Lindblad method promises an enhanced ability to simulate dynamics and will be fundamental to simulation of spectra in diverse quantum processes in open systems.

The Preferential Solvation of Methyl Red in Various Binary Aqueous Solutions: Solvatochromism, Preferential Solvation Parameters, Microheterogeneity of Solvents and Polarity Scale.

The solvatochromic characteristics of methyl red were examined in several aqueous solutions from pure water, with methanol, ethanol, propanol, acetonitrile, and dioxane. In order to explain the preferred solvation of the probe azo dye in the binary mixed solvents, the solvent exchange model of Bosch and Roses was used to evaluate the association between the empirical solvent polarity scale (ET) values of MR and solvent composition. Non-linear solvatochromism of methyl red was noted in all aqueous mixtures containing methanol, ethanol, propanol, acetonitrile, and dioxane. In addition to calculating the local mole fraction of each solvent composition in the cybotactic area of the probe, the impact of the solvating shell composition on the preferential solvation of the solute dye was examined in terms of both solvent-solvent and solute-solvent interactions. The local mole fraction of each solvent composition in the cybotactic region of the probe was also calculated. The results indicated that the MR solvation shell was thoroughly saturated with the solvent complex S12 in the following order: dioxane > ethanol > methanol > acetonitrile > propanol. Data from the binary systems were analyzed with KAT parameters using a multi-model; in aqueous methanol and ethanol solutions, the hydrogen acidity was more responsible for the spectral shift, whereas in aqueous acetonitrile and dioxane solutions, the basicity has a greater influence.

Modeling of GPM and LPM in Centrifugal Pump for Obtaining Hydraulic Flow Pattern Types

The types of hydraulic flow patterns in laboratory testing through the use of physical modeling tools often encounter several challenges when confronted with the use of empirical model scales, namely, the issue of scale. Water structures in the horizontal dimension do not experience highly complex issues because there are many measuring instruments available, whether self-made, home industry-produced, or industrial-grade. The presence of water volume in storage can only be tested at a clear scale, especially when it is already within a water tower (reservoir) installation with a specific height. Determining the need for water storage in a water tower is not an easy task to calculate due to differences in height, diameter, and storage capacity. Hydraulic experts often overlook these differences, which can become a problem when there is a demand for the volume of water during peak flow conditions. The solution to this issue needs to be verified by conducting model tests using a device known as the Centrifugal Pump, which has not been previously explored for laboratory research. GPM LPM model tests on this device make use of instruments and numerous pressure measuring tools supplied with pressurized water by a pump at specific, measurable volumes. To analyze the flow rate, flow coefficients, flow velocity, Reynolds number, Froude number, and test results with various speeds (speed meter), researchers test and measure the capacity of GPM LPM for each valve opening, starting with openings of 0.5, 0.75, 1.00, reading the instruments, shifting the speed from 1, 2, 3, 4, up to the highest speed, which is 12. A graph is created to display the test results of the GPM LPM speed booster device, which contains an electric motor. The test is conducted with three repetitions for each valve opening, and the speed and travel time values from the instruments on the test device are recorded and mapped. Subsequently, the analysis results of the GPM LPM test are recommended to provide information to construction planners of water structures. These results show that, under specific conditions of different speeds and valve openings, there are variations in the volume and travel time values. This information can be applied to determine the required storage capacity for each water tower building with a hydraulic flow pattern based on Reynolds number (Re) and Froude number (Fr).

The non-ideality in binary aqueous systems contributed to the different abilities of solvent entities incorporated in the solvation shell of methylene blue

The solvatochromic properties of methylene blue (MB) were investigated in neat water, methanol, ethanol, propanol, dioxane and their corresponding aqueous mixtures. The correlation of the empirical solvent polarity scale (ET) values of MB with solvent composition was analysed using the solvent exchange model of Bosch and Roses to explain the preferential solvation of the probe thiazine dye in the binary mixed solvents. Non-linear solvatochromism of MB was observed in aqueous mixtures of methanol, ethanol, propanol and dioxane. The influence of the composition of the solvating shell in preferential solvation of the solute dye was investigated in terms of both solvent?solvent and solute?solvent interactions, and the local mole fraction of each solvent composition in the cybotactic region of the probe was also calculated. Effective mole fraction variation can provide important physicochemical insights into the microscopic and molecular interactions between MB species and solvent components. The results showed that the MB solvation shell was thoroughly saturated with the solvent complex S12 for dioxane more than ethanol and propanol mixtures, and opposite trends for methanol mixtures, whereas the solvent complex S12 could not incorporate into the MB solvation shell. Data from the binary systems were analysed with KAT parameters using a dual model of basicity and polarity. The results showed that the polarity was better suited for spectral shift in aqueous methanol and ethanol solutions, while the basicity was better for aqueous propanol and dioxane solutions.

Contemporary Applications for Leading Accountably Following a Study of Nehemiah as a Servant Leader

The authors posit that an empirical leadership scale can be applied to a biblical and historical figure to discover implications for contemporary leaders. The validated Servant Leadership Survey (SLS) was administered for Nehemiah with dimensional observations derived directly from the ESV Bible. Nehemiah’s behaviors show how accountability to God and society was, and still is, a primary aspect and lived reality of servant leadership. Four key leadership behaviors are identified and discussed. This research-driven approach highlights contemporary applications for accountable servant leadership.

Fluorescence based studies on the interaction and characterization of surface-active ionic liquids with polarity sensitive intramolecular charge transfer probe

Surface-active ionic liquids (SAILs) are of tremendous interest in recent times due to their improved application in the field of food, detergent, and health. The modulated fluorescence behavior of an intramolecular charge transfer (ICT) probe, trans‐ethyl‐p‐(dimethylamino) cinnamate (EDAC), in presence of five different SAILs with varying head groups (viz. imidazolium, pyridinium, and morpholinium) and different alkyl chain length (decyl, dodecyl, and tetradecyl) was monitored by steady state and time-resolved fluorescence spectroscopy. Extreme sensitivity of EDAC fluorescence was used to characterize different physicochemical properties of the SAILs, including critical micelle concentration, static polarity, and empirical solvent polarity scale, ET(30) of the microenvironment. The estimated parameters are in good agreement with the literature reports and measured independently from other complimentary experiments discussed here. Time‐resolved fluorescence experiments show a significant retardation in different nonradiative decay channels of EDAC, when compared to that in aqueous phase, indicating a preferential association of the probe in presence of SAILs. The results indicate that the physicochemical properties of SAILs can be tuned by controlling the nature of both the cations and as well as the chain length of the alkyl group. These properties also show significant modulation in solutions with varying SAIL concentration, particularly in the pre- and post-micellar region. The results, particularly the surface-active properties and the self-assembly behavior presented in this study, are expected to provide new knowledge towards the design and development of novel SAILs with specific industrial and biological applications.

Correlation of MR pulmonary perfusion in patients with COVID-19 with quantitative assessment of acute phase CT images

INTRODUCTION: In the last decade, there has been an increased interest in new diagnostic techniques for assessing quantitative values in radiology. In particular, accurate quantitative values may be useful to assess anatomical or physiological changes in the lungs in patients with previously treated COVID-19 infection.OBJECTIVE: To test a quantitative semi-automated algorithm for CT imaging in patients with confirmed COVID-19 infection and to compare the results to MR lung perfusion after coronavirus infection.MATERIALS AND METHODS: The data from 100 chest CT scans of patients with COVID-19 were retrospectively analyzed. 3D segmentation of the lungs was carried out with automatic counting of the number of separated pixels in each slice. For quantitative data analysis, classification based on the density value of each pixel according to the Hounsfield scale was used. The obtained data were compared with quantitative parameters of pulmonary MR perfusion in these patients.Statistics. Generalized additive model with beta distribution, Spearman correlation coefficient was used, Benjamini-Yekuteli correction was used to correct obtained p-values. Comparisons were determined as statistically significant when p<0.05. RESULTS: There was a correlation between quantitative CT data (fractions of pixels corresponding to non-ventilated and hypo-ventilated lung tissue) and the distribution of CT data into groups according to an empirical visual scale. We obtained a correlation between the functional perfusion parameters and the CT images: rMTT — 0.35 (p=0.001), rPBF — 0.23 (p=0.038) and rPBV — 0.35 (p=0.001).DISCUSSION: Using the algorithm of quantitative semi-automatic processing of CT-images suggested in this work allows to obtain numerical data, objectively reflecting percentage of affected lung tissue, that is especially relevant for diagnostics of COVID-19 pneumonia. The obtained correlation between functional perfusion parameters and CT picture can be potentially a marker of the lung pathological changes after COVID-19 pneumonia, that requires further investigations.CONCLUSION: Quantitative processing of CT-images allowed to correctly compare the CT scans of lung lesions in COVID-19 with MR lung perfusion data after COVID-19 infection which could potentially be of prognostic value.

Parametric Dependence of Topside Ionospheric Empirical Scale Height and Electron Density Profiles in NeQuick2 Model Over the Equatorial and Low Latitudes and Its Consequences on the Estimation of TEC

AbstractConstructing realistic vertical electron density profiles is a crucial step in accurately estimating the ionospheric total electron content (TEC) in empirical models. Inadequate representation of electron density profiles leads to under‐ or over‐estimation of TEC in model outputs. One of the widely used ionospheric empirical model, the NeQuick2 exhibits large uncertainties over equatorial and low latitudes, particularly in the topside ionosphere. The NeQuick2 model employs semi Epstein type of polynomials to characterize the topside ionospheric structure, wherein, the scale height (H) is the key parameter. NeQuick2 model estimates H value using empirical formulations, which contain three major parameters namely, Ho—the scale height at the F‐layer peak, g—height gradient in H, and r—which controls the increase in H at higher altitudes. In this study, a systematic analysis has been carried out with particular focus on the equatorial and low latitudes to explore the variability of topside scale height and electron density profiles on the above three empirical parameters using COSMIC observations over Trivandrum and Ahmedabad, in India. Model uncertainties in estimating Ho and their impacts on the estimation of TEC are investigated. Data assimilation analysis has been carried out to obtain a quantitative understanding on the effect of deviations in topside scale height on the uncertainties in accurate estimation of TEC over equatorial and low latitudes. This study reveals the impact of scale height uncertainties on errors in modeled TEC and demonstrates the need for improvement in empirical formulations for improving accuracies in ionospheric modeling over equatorial and low latitude sectors.

Simulations of self- and Xe diffusivity in uranium mononitride including chemistry and irradiation effects

A combination of density functional theory and empirical potential atomic scale simulations have been used to determine a model for defect stability and mobility in uranium mononitride (UN), as a function of temperature (T) and N2 partial pressure (pN2). Using the model, predictions of hypo-stoichiometry under U-rich conditions compare favorably to CALPHAD calculations using the TAF-ID database. Furthermore, our predictions of U and N self-diffusivity are in good agreement with experiments carried out as a function of T at specific partial pressures under thermal equilibrium. The validated atomic scale data have then been implemented within a cluster dynamics method to simulate irradiation-enhanced defect concentrations. All defects and clusters studied have significantly enhanced concentrations, with respect to thermal equilibrium, as T is lowered. The irradiation-enhanced Xe diffusivity is compared to post-irradiation annealing and in-pile experiments. The contributions of various defects and clusters to non-stoichiometry, self-diffusivity, and Xe diffusivity are discussed.

Correcting systematic errors in diffraction data with modern scaling algorithms.

X-ray diffraction enables the routine determination of the atomic structure ofmaterials. Key to its success are data-processing algorithms that allow experimenters to determine the electron density of a sample from its diffraction pattern. Scaling, the estimation and correction of systematic errors in diffraction intensities, is an essential step in this process. These errors arise from sample heterogeneity, radiation damage, instrument limitations and other aspects of the experiment. New X-ray sources and sample-delivery methods, along with new experiments focused on changes in structure as a function of perturbations, have led to new demands on scaling algorithms. Classically, scaling algorithms use least-squares optimization to fit a model of common error sources to the observed diffraction intensities to force these intensities onto the same empirical scale. Recently, an alternative approach has been demonstrated which uses a Bayesian optimization method, variational inference, to simultaneously infer merged data along with corrections, or scale factors, for the systematic errors. Owing to its flexibility, this approach proves to be advantageous in certain scenarios. This perspective briefly reviews the history of scaling algorithms and contrasts them with variational inference. Finally, appropriate use cases are identified for the first such algorithm, Careless, guidance is offered on its use and some speculations are made about future variational scaling methods.

Combined experimental and computational investigations of the fluorosolvatochromism of chromeno[4,3-b]pyridine derivatives: Effect of the methoxy substitution

Extensive research has been conducted on the spectral properties of chromeno[4,3-b]pyridine derivatives, owing to their potential applications in sensing, optoelectronic devices, and drug discovery. This study presents a comprehensive investigation into the fluorosolvatochromism of selected chromeno[4,3-b]pyridine derivatives, with a particular emphasis on the impact of methoxy substitution. Three derivatives were synthesized and subjected to spectral analysis: chromeno[4,3-b]pyridine-3-carboxylate (I) as the parent compound, and its 7-methoxy (II) and 8-methoxy (III) substituted derivatives.The UV–Vis absorption spectra of all derivatives exhibited a broad band with a maximum absorption wavelength that remained unaffected by the surrounding medium. However, distinct fluorescence properties were observed among them. Specifically, derivative II displayed notable fluorescence, while derivatives I and III exhibited no fluorescence properties. Furthermore, derivative II exhibited a fluorescence spectrum that is significantly influenced by the polarity of the medium. To investigate the fluorosolvatochromic behavior in depth, we conducted a comprehensive analysis using various neat solvents with different polarities and hydrogen bonding capabilities. The results obtained revealed a significant positive fluorosolvatochromism, with a bathochromic shift in the fluorescence spectrum as the solvent polarity increased. To understand how specific and non-specific interactions between the solute and the solvent affected the fluorosolvatochromism of II, we employed the four empirical scales model of Catalán. The obtained results demonstrated that intramolecular charge transfer played a crucial role in the fluorescence behavior of II. To provide a molecular-level explanation for the experimental spectral properties, we utilized the DFT and TD-DFT/B3LYP/6-31 + G(d) computational methods with the IEFPCM implicit solvation approach. The spectral differences between II and III were rationalized in terms of the frontier molecular orbitals (FMOs: the HOMO and LUMO), where distinct natures were observed among the examined derivatives. This study offers valuable insights into the impact of methoxy substitution on the physical and chemical properties of chromeno[4,3-b]pyridine derivatives, specifically concerning their spectral properties as elucidated by their fluorosolvatochromic behavior.

Synthesis, Solvatochromism and Estimation of Ground and Excited State Dipole Moments of Silylated Benzothiazole Dyes.

Dyes derived from benzothiazoles are an important class of heterocycles which have remarkable photophysical properties. New photoluminescent 2-phenylbenzothiazole derivatives containing different functional groups were synthesized in high yields and used for silylated derivatives synthesis. The new photoactive compounds were fully characterized and their photophysical properties were investigated. The absorption and fluorescence spectra of the benzothiazoles and their silylated derivatives were evaluated in a series of organic solvents. The results showed that the benzothiazoles present absorption in the ultraviolet range and emission in the blue region with moderate quantum yields and large Stokes shift. The solvatochromism of these compounds was investigated by using Lippert and ET(30) Dimroth-Reichardt empirical solvent polarity scales. The dipole moments obtained by Bakshiev and Kawaski-Chamma-Viallet equations revealed that the excited states were more polar than the ground states.