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Background Robust physical mobility is the key to healthy independent aging. Although the association between socioeconomic status and health is well documented, it is unclear whether there is a relationship between mobility and income, because income data are not readily available. Questions/purposes (1) Do individuals with better mobility have higher incomes? (2) Does maintaining mobility over time allow individuals to keep working? (3) Is exercise associated with higher mobility over time? Methods We obtained longitudinal income and health data from the nationally representative Health and Retirement Study. Three cohorts were used. First, we studied the relationship between household income and mobility (on a 6-point index of walking impairment) in 19,430 adults who were assessed in 2016 (representing 93% of the 20,805-person total cohort). We measured the association of mobility and household income in a multivariate linear regression analysis of age, gender, health conditions, and education. We then identified a second group of 1094 individuals with unrestricted mobility in the year 2000 and compared differences in income and working rates between those who maintained mobility and those who lost mobility after 10 years. Finally, we identified a third group of 7063 individuals who were 60 to 80 years old in 2012, divided the group by how often they engaged in exercise, and observed differences in mobility after 4 years. Results After adjusting for covariates, a drop of one level of mobility was associated with a USD 3410 reduction in annual household income (95% CI USD 2890 to USD 3920; p < 0.001). After 10 years, individuals who maintained their mobility had incomes that were USD 6500 higher than that of individuals who were not working (95% CI USD 2300 to USD 10,300; p < 0.001) and were more likely to be working (40% versus 34.5%; p < 0.001). Exercising at least once per week was associated with better mobility 4 years later (mobility score 4.46 ± 0.08 versus 3.66 ± 0.08; p < 0.001). Conclusion Better mobility was associated with more than USD 3000 in annual income. Regular exercise and other interventions that improve mobility may have meaningful returns on investment. Clinical Relevance Because greater mobility is strongly associated with higher income, orthopaedic interventions may be undervalued. [ABSTRACT FROM AUTHOR]

Background: Dengue, a vector-borne disease, is a major public health problem in many tropical and subtropical countries including Bangladesh. The objective of this study is to estimate the societal cost of illness of dengue infections among the urban population in Dhaka, Bangladesh. Methods: A cost-of-illness study was conducted using a prevalence-based approach from a societal perspective. Costs attributable to dengue were estimated from a bottom-up strategy using the guideline proposed by the World Health Organization for estimating the economic burden of infectious diseases. Results: A total of 302 hospitalized confirmed dengue patients were enrolled in this study. The average cost to society for a person with a dengue episode was US$ 479.02. This amount was ranged between US$ 341.67 and US$ 567.12 for those patients who were treated at public and private hospitals, respectively. The households out-of-pocket cost contributed to a larger portion of the total costs of illness (66%) while the cost burden was significantly higher for the poorest households than the richest quintile. Conclusions: Dengue disease imposes a substantial financial burden on households and society. Therefore, decision-makers should consider the treatment cost of dengue infections, particularly among the poor in the population while balancing the benefits of introducing potentially effective dengue preventive programs in Bangladesh. Author summary: Dengue is a vector-borne viral disease affecting over 40 million people in Bangladesh. Dengue is endemic in urban Dhaka, Bangladesh, but the economic cost of illness is still limited. A growing literature shows that dengue imposes an enormous socio-economic burden on households, health systems, and societies. As there is no specific study estimating the economic costs of dengue infections in the Bangladesh context, the current study will serve as a benchmark to support evidence-based decision-making processes that guide the dengue prevention and control policies and allocation of health resources efficiently in Bangladesh. This study indicated, there is a substantial economic burden of dengue among the Dhaka city dwellers. We found that prevention of dengue hospitalization incidence, irrespective of the methods of prevention can save about US$ 479 per dengue case. Therefore, decision-makers should consider the treatment cost of dengue infections, particularly among the poor in the population while balancing the benefits of introducing potentially effective dengue preventive programs including vaccination strategies in Bangladesh. [ABSTRACT FROM AUTHOR]

Background: Patients with systemic juvenile idiopathic arthritis (sJIA) and adult-onset Still's disease (AOSD) have been under-represented in studies about safety of the COVID-19 immunization. We aimed to inquire about the safety and tolerability of COVID-19 immunization in this population. Methods: An anonymous online survey on closed Facebook groups for patients and parents with self-reported sJIA/AOSD was posted from June 27th until August 30th, 2022. Continuous variables were analyzed using t-tests or the Mann-Whitney U test if non-normally distributed. Fisher's tests were used for categorical variables. Results: Of a total of 167 responses, 17 were excluded. Ninety-nine patients received the COVID-19 immunization, and 51 patients did not. Patients in both immunized and unimmunized groups had a similar history of disease complications such as macrophage activation syndrome (50% vs. 49%), lung disease (17% vs. 29%), arthritis (51% vs. 50%), and pericarditis/myocarditis (10% vs. 8%). Unimmunized patients were younger (median age 8 yo vs. 12 yo, p < 0.001) and had a higher incidence of a history of disease flare or severe side effects with other immunizations (24% vs. 4%, p < 0.001). Thirty-nine patients reported mostly mild immunization side effects. Severe side effects included 6 reports of disease flare and 2 reports of cardiac side effects (pericarditis and atrial fibrillation). Seven patients reported side effects lasting ≥ 8 days. Three patients developed AOSD following COVID-19 immunization, and 2 of them had the only hospital admissions for immunization side effects. Regarding COVID-19 infection, 46 patients were infected without full immunization, and 33 were infected after 2 doses of immunization. There was one hospitalization in the immunized group, compared to one ICU admission leading to death in the non-immunized group. There was a trend (p > 0.05) toward a higher risk of disease flare after COVID-19 infection among non-immunized patients (43%), compared to immunized patients (24%). Conclusions: The COVID-19 immunization was well tolerated by sJIA/AOSD patients even in this group of patients with severe disease. There was a low incidence of disease flare with immunization. Most immunization side effects were mild and lasted < 7 days. The only ICU admission and death from COVID-19 infection occurred in unimmunized subjects. [ABSTRACT FROM AUTHOR]

Background: Patients with systemic juvenile idiopathic arthritis (sJIA) and adult-onset Still’s disease (AOSD) have been under-represented in studies about safety of the COVID-19 immunization. We aimed to inquire about the safety and tolerability of COVID-19 immunization in this population. Methods: An anonymous online survey on closed Facebook groups for patients and parents with self-reported sJIA/AOSD was posted from June 27th until August 30th, 2022. Continuous variables were analyzed using t-tests or the Mann-Whitney U test if non-normally distributed. Fisher`s tests were used for categorical variables. Results: Of a total of 167 responses, 17 were excluded. Ninety-nine patients received the COVID-19 immunization, and 51 patients did not. Patients in both immunized and unimmunized groups had a similar history of disease complications such as macrophage activation syndrome (50% vs. 49%), lung disease (17% vs. 29%), arthritis (51% vs. 50%), and pericarditis/myocarditis (10% vs. 8%). Unimmunized patients were younger (median age 8 yo vs. 12 yo, p < 0.001) and had a higher incidence of a history of disease flare or severe side effects with other immunizations (24% vs. 4%, p < 0.001). Thirty-nine patients reported mostly mild immunization side effects. Severe side effects included 6 reports of disease flare and 2 reports of cardiac side effects (pericarditis and atrial fibrillation). Seven patients reported side effects lasting ≥ 8 days. Three patients developed AOSD following COVID-19 immunization, and 2 of them had the only hospital admissions for immunization side effects. Regarding COVID-19 infection, 46 patients were infected without full immunization, and 33 were infected after 2 doses of immunization. There was one hospitalization in the immunized group, compared to one ICU admission leading to death in the non-immunized group. There was a trend (p > 0.05) toward a higher risk of disease flare after COVID-19 infection among non-immunized patients (43%), compared to immunized patients (24%). Conclusions: The COVID-19 immunization was well tolerated by sJIA/AOSD patients even in this group of patients with severe disease. There was a low incidence of disease flare with immunization. Most immunization side effects were mild and lasted < 7 days. The only ICU admission and death from COVID-19 infection occurred in unimmunized subjects. [ABSTRACT FROM AUTHOR]

The fractional order SEIQRD compartmental model of COVID-19 is explored in this manuscript with six different categories in the Caputo approach. A few findings for the new model's existence and uniqueness criterion, as well as non-negativity and boundedness of the solution, have been established. When RCovid19<1 at infection-free equilibrium, we prove that the system is locally asymptotically stable. We also observed that RCovid 19<1, the system is globally asymptotically stable in the absence of disease. The main objective of this study is to investigate the COVID-19 transmission dynamics in Italy, in which the first case of Coronavirus infection 2019 (COVID-19) was identified on January 31st in 2020. We used the fractional order SEIQRD compartmental model in a fractional order framework to account for the uncertainty caused by the lack of information regarding the Coronavirus (COVID-19). The Routh-Hurwitz consistency criteria and La-Salle invariant principle are used to analyze the dynamics of the equilibrium. In addition, the fractional-order Taylor's approach is utilized to approximate the solution to the proposed model. The model's validity is demonstrated by comparing real-world data with simulation outcomes. This study considered the consequences of wearing face masks, and it was discovered that consistent use of face masks can help reduce the propagation of the COVID-19 disease. [ABSTRACT FROM AUTHOR]

This article introduces temporally stochastic cellular automata where a cell of the cellular system can be updated using one of the two elementary cellular automata rules, say f and g. The f is the default rule and g is temporally applied to the overall system with some probability that acts as noise to the system. As the mathematical analysis of such system is a difficult task, we use qualitative and quantitative simulations to study the dynamics of these temporally stochastic cellular automata. We are specially interested to exploring if it is possible that two periodic (resp. chaotic) rules together depict chaotic (resp. periodic) dynamics. To answer these questions, we fully classify temporally stochastic cellular automata. The study further observes phase transition and various types of class transition in the temporally stochastic cellular automata. [ABSTRACT FROM AUTHOR]

Ring-opening studies of Chlorophenols (CPs) are an important issue to recognise the various end degradation products which may affect the environment and human health. Therefore, here we have explored the ring-opening pathway of 2, 4, 6-trichlorophenol (2, 4, 6-TCP) initiated by OH radical using quantum chemical investigations. Electronic structures and frequencies of all species of the titled reaction are obtained from the density functional theory method using M06-2X functional along with a 6-311++G(d,p) basis set. We have further performed energetic calculations of all optimised species using the CCSD(T) coupled-cluster method combined with the same basis set to achieve more accurate energy values. The full degradation pathway of 2, 4, 6-TCP + •OH reaction is shown by potential energy diagram at 298 K and 1 atm. The values of standard enthalpy change (ΔrH0) and Gibbs free energy change (ΔrG0) of all the reaction steps involved in the ring-opening pathway are also reported herein. From the energy calculations, we found that chloroethyne (HC≡CCl), carbon dioxide (CO2) and C(Cl)O• radical are the end degradation products in the ring-opening pathway. [ABSTRACT FROM AUTHOR]

The quantum mechanical calculations of the decomposition pathways of 1, 2-hydroxy alkoxy radical i.e., CH2(OH)C(O•)(CH3)CH2Cl radical have been performed. This radical species has been formed from the successive reactions with O2 molecule and NOx or HO2 radicals with the most stable primary oxidation product of 3-chloro-2-methyl-1-propene and OH radical reaction. Geometry optimization and frequency calculations of all the stable species including transition states in the three possible C-C bond scission pathways (i.e., C-CH3, C-CH2Cl and C-CH2OH) of CH2(OH)C(O•)(CH3)CH2Cl radical have been performed at M06-2X/6-31+G(d,p) level of theory. Single point energy calculations of all the optimized species at the higher level of CCSD(T) method along with cc-pVTZ triple-zeta basis set have been performed. The rate constants for the various decomposition reactions have been evaluated using Canonical Transition State Theory (CTST) within the temperature range of 250-400 K. Rate constants for C-C bond scissions of C-CH3, C-CH2Cl and C-CH2OH of the 1, 2-hydroxy alkoxy radical have been found to be 4.17×10¹, 1.59×10³ and 1.38×109 s-1 respectively at 298 K and 1 atm. The energetic and kinetics results suggest that C-CH2OH bond scission of titled radical has been more dominant than other decomposition channels. [ABSTRACT FROM AUTHOR]

Vitiligo is an autoimmune disease that results in patches of depigmented skin and hair. Previous genome-wide association studies (GWASs) of vitiligo have identified 50 susceptibility loci. Variants at the associated loci are generally common and have individually small effects on risk. Most vitiligo cases are "simplex," where there is no family history of vitiligo, though occasional family clustering of vitiligo occurs, and some "multiplex" families report numerous close affected relatives. Here, we investigate whether simplex and multiplex vitiligo comprise different disease subtypes with different underlying genetic etiologies. We developed and compared the performance of several different vitiligo polygenic risk scores derived from GWAS data. By using the best-performing risk score, we find increased polygenic burden of risk alleles identified by GWAS in multiplex vitiligo cases relative to simplex cases. We additionally find evidence of polygenic transmission of common, low-effect-size risk alleles within multiplex-vitiligo-affected families. Our findings strongly suggest that family clustering of vitiligo involves a high burden of the same common, low-effect-size variants that are relevant in simplex cases. We furthermore find that a variant within the major histocompatibility complex (MHC) class II region contributes disproportionately more to risk in multiplex vitiligo cases than in simplex cases, supporting a special role for adaptive immune triggering in the etiology of multiplex cases. We suggest that genetic risk scores can be a useful tool in analyzing the genetic architecture of clinical disease subtypes and identifying subjects with unusual etiologies for further investigation. [ABSTRACT FROM AUTHOR]

In this manuscript, we have explored the reaction mechanism, kinetics and global warming potentials of Z- and E-isomers of CF 3 CH CHC 2 F 5 molecule initiated by OH radical to understand its impact on the atmospheric environment. Energy profile diagram for OH-initiated reaction pathways for these two isomers are constructed from the data obtained at M06-2X meta hybrid density functional theory along with aug-cc-pVTZ basis set. The observed potential energy and enthalpy and Gibb's free energy of the reactions suggest that OH-addition to Z- and E-isomers is more feasible than the hydrogen abstraction reactions. The rate coefficients of each reaction channel are evaluated by using conventional transition state theory within the temperature range of 200–350 K. We found that the overall rate coefficient for Z-isomers decreases with the increasing temperature, whereas this value increases for E-isomer with the increasing temperature. The overall rate coefficients for both isomers (Z and E) are fitted to modified Arrhenius three parameters and expressed as k overall(Z) = 9.06 × 10−21 T2.20 exp (1054.89 ± 0.93/T) and k overall(E) = 1.09 × 10−21 T2.77exp (394.40 ± 1.52/T) cm3 molecule−1 s−1 respectively. The calculated rate coefficients and branching ratios for each reaction channels indicate that OH radical addition to unsaturated carbons of Z/E- CF 3 CH CHC 2 F 5 molecules are more dominate to the overall reaction than H-abstraction reactions. Finally, we have estimated atmospheric lifetimes and GWPs of Z- and E-isomers of CF 3 CH CHC 2 F 5 molecule. [ABSTRACT FROM AUTHOR]

Darjeeling is an important tourist hill town of West Bengal, India. It suffers from an acute problem of transportation, particularly during its peak tourist seasons due to limited road space, inadequate public transport facilities and indiscriminate use of automobiles. This hill town was originally designed for a population of 10,000, but over the years, it has come face-to-face with rapid urbanization, a rising population of both tourists and residents and intensifying motor vehicle usage. These factors together are posing a threat to its transport environment. This study identifies the Sustainable Transport Indicators (STIs) available in the existing literature to identify the critical stretches using Analytical Hierarchy Process (AHP) based on experts' consensus. It was found that the experts placed emphasis on the mobility of the town, talking about vehicular impact on air pollution and encroachment of roads as the main issues affecting the sustainability of the transport environment. Thereafter, policy-level interventions have been suggested in accordance with the identified sustainability issues. We trust that other tourist hill towns with issues similar to Darjeeling could easily emulate the study methodology to assess their transport environment sustainability, or replicate on the lines of the recommended policy interventions. [ABSTRACT FROM AUTHOR]

The present work has taken a challenge to design a model predictive controller (MPC) for automatic load frequency control (ALFC) of two-area, wind-integrated thermal power system equipped with battery energy storage system (BESS) and demand response (DR) for frequency regulation task. Primarily, the incremental BESS model employs a new state of charge (SOC)-based strategy to regulate the power from battery for saving battery life. Then, DR, along with the SOC-based BESS, is employed in ALFC for frequency regulation. A modified state space model of MPC incorporating all BESS variables is developed and employed in ALFC of the studied power system. The performance of the designed MPC is examined for inertia issues arising from wind in the conventional two-area power system. Furthermore, the capability of BESS for frequency regulation and effect on the life of BESS with the proposed control strategy are measured through MPC-based ALFC and results are compared with system performance when integral controller in ALFC and inertia controller from wind are present. In addition to DR and BESS in ALFC, double-fed induction generator-based proportional derivative (PD) inertia controller also contributes in the power system for frequency support from wind energy section to avoid inertia issues. So, all the controllers of the test power system such as integral controller in ALFC and PD controller in wind are tuned concurrently for smooth frequency control. However, performance of MPC is tested for smooth frequency regulation by tuning PD controller gain of wind only while keeping MPC gain parameters as available in the literature. Particle swarm optimization is used to tune the integral controller gain of ALFC for the studied power system to compare the results with MPC-based ALFC. A transfer function model of wind-integrated two-area thermal power system is taken into consideration in the present study to verify the effectiveness of the battery variable concerning MPC design for ALFC collaborating with DR for smooth frequency control and provide safe battery life. Finally, results confirm the effectiveness of the designed MPC-based ALFC, collaborating with DR- and SOC-based incremental BESS through various case studies. [ABSTRACT FROM AUTHOR]

We report molecular dynamics simulation results of aqueous solution of NMA both in the presence and absence of trehalose at five different temperatures ranging from 285 K to 345 K at 1 atm pressure. For each temperature, we consider six different trehalose concentrations ranging from 0% to 66%. For a given temperature, we find the accumulation of more than expected water molecules in the first solvation shell of hydrophobic methyl group of NMA when trehalose concentration is very high. Further, our calculations of hydrogen bond properties reveal the formation of more and more trehalose–NMA hydrogen bonds and the breaking of water–NMA hydrogen bonds as trehalose concentration is increased. Interestingly, the breaking of NMA–water hydrogen bonds is well compensated by the formation of NMA–trehalose hydrogen bonds keeping the total number of hydrogen bonds formed by a single NMA molecule to remain unchanged. These observations are in accordance with water replacement hypothesis . Though we observe that temperature induced breaking of water–trehalose hydrogen bonds, remarkably, water–water and trehalose–trehalose hydrogen bonds tend to offset the effect of temperature when trehalose concentration is high. This implies that in a concentrated solution at higher temperature trehalose molecules play a minor role by reducing the number of water molecules available for protein. The calculated site–site distribution functions involving NMA and water molecules show that the former prefers to act as acceptor and not as a donor when it forms hydrogen bonds with water. Further, in consistent with the previously reported results (N. T. Skipper, Chem. Phys. Lett, 207 (1993) 424), we find that temperature induced slight breaking of water structure whereas, a prominent enhancement in the water structure is observed as trehalose concentration increases. The translational motion of different solution species increases with increasing temperature. On the other hand, trehalose induced retardation in the diffusion coefficient values for different solution species with more profound effect for trehalose and NMA molecules are observed. Also observed are: (a) enhancement in the trehalose–trehalose hydrogen bond network as trehalose concentration increases and (b) the presence of NMA molecules in the cluster of trehalose. [ABSTRACT FROM AUTHOR]

Molecular dynamics simulations areperformed to investigate thecounteracting effect of trehalose against urea-induced denaturationof S-peptide analogue. The calculations of Cαroot-mean-square deviation, radius of gyration, andsolvent-accessible surface area reveal that the peptide loses itsnative structure in aqueous 8 M urea solution at 310 K and that thisunfolding process is prevented in the presence of trehalose. Interestingly,the native structure of the peptide in ternary mixed urea/trehalosesolution is similar to that in the pure water system. The estimationof helical percentage of peptide residues as well as peptide–peptideintramolecular hydrogen bond number for different systems also supportthe above findings. Decomposition of protein–urea total interactionenergy into electrostatic and van der Waals contributions shows thatthe presence of trehalose molecules makes the latter contributionunfavorable without affecting the former. These observations are furthersupported by preferential interaction calculations. Furthermore, thehydrogen bond analyses show that with the addition of urea moleculesto the peptide–water system, the formation of peptide–ureahydrogen bonds takes place at the expense of peptide–waterhydrogen bonds. In ternary mixed osmolytes system, because of formationof a considerable amount of peptide–trehalose hydrogen bonds,some urea molecules are excluded from the peptide surface. This essentiallyreduces the interaction between peptide and urea molecules, and becauseof this, we notice a reduction in the number of peptide–ureahydrogen bonds. Interestingly, the total number of peptide–solutionspecies hydrogen bonds in the pure water system is very similar tothat for the mixed osmolytes system. From these observations we inferthat in the ternary solution, peptide–solution species hydrogenbonds are shared by water, urea, and trehalose molecules. The presenceof trehalose in the mixed osmolyte system causes a significant reductionin the translational dynamics of water molecules. We discuss theseresults to understand the molecular explanation of trehalose’scounteracting ability on urea-induced protein denaturation. [ABSTRACT FROM AUTHOR]

Toinvestigate the underlying mechanism by which trehalose actsas a bioprotectant against thermal denaturation of protein in aqueoussolution, we carry out classical molecular dynamics simulations attwo different temperatures. Though it is widely accepted that trehaloseacts as an antidote against such protein structural destabilizationand numerous hypotheses have been proposed in regard to its mechanismof stabilization, there is still no definitive generally acceptedanswer to this question and it remains a subject of active research.In view of this, in this article we report the thermal denaturationprocess of a 15-residue S-peptide analogue at 360 K temperature andthe counteracting ability of trehalose of varying concentrations atthat temperature. In order to verify the conformational stabilityof the peptide at ambient temperature condition, we also carry outa separate simulation of peptide–water binary system at 300K temperature. The goal is to provide a molecular level understandingof how trehalose protects protein at elevated temperature. The Cα-rmsd calculation shows that in pure water, the peptideis stable at 300 K temperature and its unfolding is observed at 360K. However, in peptide–water–trehalose ternary system,the value of Cα-rmsd decreases as trehalose concentrationis increased. Remarkably, at the highest trehalose concentration consideredin this study, the value of Cα-rmsd at 360 K is similarto that of water–peptide binary system at 300 K temperature.Further, the calculations of radius of gyration of Cα-atoms and helical percentage of the peptide residues support theabove observations. The total number of hydrogen bonds formed by thepeptide with solution species (trehalose and water) remains constant,though the peptide water hydrogen bond decreases and peptide trehalosehydrogen bond increases with increasing trehalose concentration. Thisfinding suggests replacement of water molecules by trehalose moleculesand supports water replacement hypothesis. The calculations of preferentialinteraction parameter show that at the peptide surface, trehalosemolecules are slightly more preferred over water and for the mostconcentrated solutions, a prominent exclusion of water and enrichmentof trehalose molecules is observed. Also observed are (i) trehalose-inducedsecond shell collapse of water structure, (ii) the growth of trehalosecluster as concentration is increased, and (iii) trehalose-inducedslowing down of the translational motion of both water and trehalose,the effect being more pronounced for the latter. Implications of theseresults for counteracting mechanism of trehalose are discussed. [ABSTRACT FROM AUTHOR]

• Characterization of the compound was performed using X-ray crystallography, spectroscopic and computational techniques. • Crystal system of the compound was monoclinic with space group P 2 1 / c (#14). • Hirshfeld surface analysis, MEP, HOMA, and molecular docking were performed. • In vitro anticancer, anti-inflammatory and antioxidant activities of the compound were analyzed. A new Schiff base, (E)-4-((3,5-dibromo-2-hydroxybenzylidene)amino)- N -(5-methylisoxazol-3-yl)benzenesulfonamide was synthesized and characterized by various physico-chemical, X-ray crystallography and DFT methods. The experimental findings were compared with the computed data. The characteristic azomethine band was found at 1616 cm−1 in the experimental FTIR spectrum. The double bond distance between C7=N1 was 1.277(5) Å. Single X-ray crystallography data indicated that the crystal system of the compound was monoclinic with space group P 2 1 / c. The experimental values were well correlated with the computed ones. The kinetic stability of the compound was high due to the larger HOMO-LUMO energy gap. Molecular docking and POM (Petra/Osiris/Molinspiration) investigation of the compound were also performed. POM analysis identified one antibacterial and two antitumor pharmacophore sites in the compound. It exhibited higher binding energy than the reference drug in molecular docking study. The compound followed Lipinski's rule of five and exhibited promising drug-like character and drug score. Moreover, in vitro anticancer, antibacterial, antifungal, anti-inflammatory and antioxidant properties of the compound were also carried out. It showed good antibacterial effects against S. aureus and S. typhi strains. In case of antifungal activity, the compound showed moderate inhibitory activity against both A. niger and A. flavus strains. Besides, it has the capability to stabilize the human red blood cell membrane in hypotonic solution and protect hemolysis. The highest cytotoxic activity of the compound with IC 50 value of 65.344 μg/mL was observed against A549 lung cancer cells. Finally, the compound showed moderate antioxidant activity with IC 50 value of 4.25 μM. [ABSTRACT FROM AUTHOR]

This article presents a new algorithm for fault detection in grid-tied microgrids with inverter-interfaced distributed generators (DGs). To support the Grid codes, the DGs require a low voltage ride through (LVRT) capability. The control strategy used in the DGs results in large changes in the fault characteristics of the microgrid. Hence, it is required to study the fault characteristics of the DGs in a microgrid under various operating conditions. The study presents fault detection for microgrids with PQ-controlled DGs having LVRT capability under different DG voltage and different fault conditions (high impedance and low impedance). The fault location has been identified using the phase change in the positive sequence current at specific DG voltages. The reliability of the proposed scheme has been validated under diverse fault conditions through extensive simulations in the Matlab/ Simulink environment, and the comparison with other fault detection techniques proves the efficacy of the proposed scheme for fault detection in microgrids. [ABSTRACT FROM AUTHOR]

Wehave carried out molecular dynamics simulation to investigatethe role of trehalose molecules on the change in the structural anddynamical properties of aqueous N-methylacetamide(NMA) solution. In this study, we considered six different trehaloseconcentrations ranging from 0 to 66%. Results are discussed in theframework of hydrophobic interactions between different methyl groupsof NMA, structure of the solutions, and hydrogen bonding interactionsbetween different solution species. We observe that the propensityof hydrophobic association through the methyl groups of NMA is essentiallyinsensitive to trehalose concentration except for higher trehaloseconcentration where the hydrophobic interactions between the hydrophobicmethyl groups are getting reduced. Also observed are (i) trehaloseinduced slight collapse of the second hydration shell of water, (ii)presence of excess water molecules near NMA, and (iii) exclusion oftrehalose from NMA. Our NMA–water radial distribution functionanalyses followed by average number of hydrogen bonds per NMA calculationsreveal that, in the hydration of NMA molecules, its carbonyl groupoxygen (over amide hydrogen) is predominantly involved. As trehaloseis added, we observe, in accordance with the water replacement hypothesis,the replacement of water–NMA hydrogen bonds by NMA–trehalosehydrogen bonds, keeping the average number of hydrogen bonds formedby a single NMA with different solution species essentially unchanged.Our hydrogen bond calculations further reveal that addition of trehalosereplaces water–NMA hydrogen bonds by water–trehalosehydrogen bonds. And as a result, we find that the average number ofhydrogen bonds formed by a water molecule remain unchanged. We alsofind that addition of trehalose decreases the translational motionof all the solution species sharply. [ABSTRACT FROM AUTHOR]

Labor scarcity, especially during peak periods, significantly challenges Bangladesh's agriculture. The widespread adoption of mechanical transplanting in rice cultivation holds the potential to address this challenge. Commercializing this technology could open significant opportunities for small and marginal farmers, ultimately bolstering food security in Bangladesh. This review paper assesses the economic feasibility of mechanical transplanting compared to manual methods. The study involved an extensive literature review of relevant research literature, journals, conference papers and academic presentations to gather and analyze pertinent data. Manual operated transplanters, particularly the riding type are well suited for small scale farmers due to their user friendliness and higher field capacity. Eight row transplanters are recommended for more significant operations or business oriented farms, surpassing their four and six row counterparts in field capacity, efficiency and operational speed. Within the category of walking type transplanters, the six row variant is more fuel efficient than its four row counterpart which excels in functional utility. Mechanical transplanting is a cost effective and advantageous practice in Bangladesh, delivering higher yields at a reduced cost. The availability of an affordable and accessible transplanter is imperative in the Bangladeshi context. [ABSTRACT FROM AUTHOR]

• Catalytic Oxidation of CO to CO 2 over Pt n +and MPt n-1 +, (M=Sn, Rh &Ru; n =3, 4) Clusters. • MN12-SX, a screened exchange hybrid functional along with Density fitting triple-ξ def2TZVPP basis set. • The adsorption energies of CO and O 2 over Pt n +and MPt n-1 + clusters are calculated. • Mechanism and Kinetics are reported for CO oxidation. • Sn-doped Pt clusters may act as a suitable model for designing better CO oxidation catalyst. Quantum chemical studies show the elementary effects of doping in the oxidation reaction of CO over Pt n + and MPt n-1 + (M=Sn, Rh & Ru; n =3, 4) clusters. We have utilized MN12-SX screened-exchange (SX) hybrid functional in conjunction with def2TZVPP basis set to obtain electronic structures and thermochemical properties of all species involved in the reaction. It is found that the co-adsorptions of CO and O 2 on pure Pt 3 + and Pt 4 + clusters are less exothermic, while doped SnPt 2 + and SnPt 3 + clusters show the most exothermic behavior. Bader charge analysis reveals the most significant dopant-host charge transfer on SnPt 2 + and SnPt 3 + clusters in the course of CO oxidation. Furthermore, the kinetics of the CO oxidation reaction is evaluated using transition state theory. The results show that the value of the rate constant is the highest for Sn doped Pt clusters in the first oxidation of CO to CO 2 molecule than the other clusters. We have found that among the Sn, Rh and Ru doped cationic Pt clusters for CO conversion, Sn acts as a suitable alloy on Pt catalyst for building future catalytic converters and fuel cell electrode materials. [Display omitted] [ABSTRACT FROM AUTHOR]

• Characterization of a new crystal compound was studied using X-ray crystallography and computational techniques. • Crystal system of the title molecule was monoclinic with space group C2/c (#15). • HOMA, NBO and hirshfeld surface analysis of the studied compound were calculated. • Structural and electronic properties of the studied molecule were discussed in detail. • The studied compound was hard molecule and it has lower chemical reactivity and higher kinetic stability. A new crystal compound, 2‑bromo-4‑chloro-6-[(2‑ hydroxy -5- methylanilino) methylidene cyclohexa-2,4-dienone (Compound 1) was experimentally characterized by infrared, UV–Visible spectroscopy and single crystal X-ray diffraction technique. We report herein the synthesis, characterization of single crystal structure, DFT, natural bond orbital, linear and nonlinear optical properties studies of compound 1. The experimental data of UV–Visible, IR and X-ray and calculated data obtained from TD-DFT and DFT methods were compared and discussed in detail. The UV–Visible, IR and X-ray data revealed that the studied compound exists as keto-amine form. Compound 1 was crystallized in the monoclinic crystal system in the space group C2/c (#15) with chemical formula C 14 H 11 BrClNO 2. The crystal geometry of compound 1 was stabilized by hydrogen bond and weak π–π interactions. The 97.58% Lewis structure and 2.42% non-Lewis structure were found in the studied molecular system. [ABSTRACT FROM AUTHOR]

Molecular dynamics simulations were carried out to investigate the influences of aqueous trehalose solution on the hydrophobic interactions between neopentane molecules. In this study, we consider six different trehalose concentrations ranging from 0% to 56%. We observe that with increasing trehalose concentration the dispersion of solute neopentane takes place. The neopentane-neopentane association constant value decreases with addition of trehalose. Our preferential interaction calculations suggest that with increasing trehalose concentration neopentane interacts preferentially with water over trehalose. Site-site neopentane-trehalose rdfs indicate that trehalose molecules are expelled out from the neopentane surface. Also observed are (i) trehalose induced second shell collapse of water network (ii) decrease in average number of water-water and water-trehalose hydrogen bonds with increasing trehalose concentration. We also find that addition of trehalose decreases the translational motion of all the solution species. The decrease in diffusion coefficient value is more pronounced for trehalose. We, further, observe that the ratio of the diffusion coefficient values of water and trehalose increases with increasing trehalose concentration. [ABSTRACT FROM AUTHOR]

A novel two stage multi-objective control strategy for optimal voltage unbalance compensation in low voltage microgrid systems consisting of inverter interfaced distributed generators (IIDGs) has been presented in this research. To ensure continuous and safe operation of the IIDGs during unbalanced voltage sags, the proposed control strategy supplies the optimal positive sequence voltage support and performs voltage unbalance compensation considering the current limitation of the inverters. The control strategy also ensures that the DGs deliver maximum allowable active power during voltage sag. The positive and negative sequence quantities of the IIDGs are controlled in such a way so that these objectives can be achieved simultaneously. The DGs are operated in coordination with each other to maintain the voltage profile as desired by the grid operator. Prioritisation of active power and unbalance compensation can be set depending upon the requirement of the customer. Under severe grid imbalance condition, the proposed technique can raise the positive sequence voltage to near nominal value from below 0.9 per unit maintaining all phase currents of DGs within safety limit.To solve the optimization problem and to generate the optimal references for the DG control unit, artificial cooperative search algorithm has been utilised. The two stage control strategy includes a local control for each DG, which coordinates with the central control to provide the optimal references for all the DGs. The multi-objective control strategy has been tested under different operating conditions and implemented in real time digital simulator to ensure the robustness and effectiveness of the proposed approach. [ABSTRACT FROM AUTHOR]

A novel method of frequency of control of isolated microgrid by optimization of model predictive controller (MPC) is proposed in this study. The suggested controller is made for a microgrid that employs renewable energy sources as well as storage systems. The proposed control scheme makes use of MPC to continuously optimize and modify the controller coefficients. The MPC parameters specifically the input control rate weight parameter, prediction horizon, and control horizon are optimized using genetic algorithm. The frequency perturbations that occur after the power fluctuations in the microgrid due to the power imbalance are minimized by the proposed controller by sending a control signal to the sources. This power imbalance is caused by the sporadic nature of power generation by renewable energy resources like wind and solar units and load disruption in an isolated microgrid. The suggested control method efficacy is assessed through simulation work on the islanded microgrid in MATLAB environment wherein the proposed controller performs better than conventional MPC, fuzzy-based MPC, and particle swarm optimization-based MPC. In comparison with other approaches, the suggested control method performs better when parameters are changed and has been able to successfully reduce the number of oscillations and amplitude of frequency fluctuations. It is also more resilient to the indeterminacy of microgrid specifications when compared to other approaches. [ABSTRACT FROM AUTHOR]

This paper puts forward a lead compensatorbased PI controller for Demand Response (DR) loop which is included in the conventional Automatic Load Frequency Control (ALFC) model to improve the frequency control process of power system. Though DR is a good solution for ALFC but the vital problem in DR is the existence of communication delay between control centre and appliances. The proposed lead compensator can generate phase lead at the output of the DR loop to eliminate the adverse effects of the delay on the system performance. To verify the effectiveness of the proposed controller for ALFC problem, two different twoarea transfer function models of power system are tested. At first the approach is analysed for a wind integrated twoarea thermal power system, later the same is extended for a twoarea hydrothermal system. The system dynamic performances in presence of proposed compensator are obtained with all the controllers tuned. The Particle Swarm Optimization (PSO) technique is used to tune all the controller parameters of the DR loop as well as the ALFC loop. The results demonstrate the usefulness of the proposed lead compensator in the event of communication delay and step load variation. Finally, the performance of lead compensator in DR exhibits robust performance even with the variation in disturbance parameters and operating conditions in the system. [ABSTRACT FROM AUTHOR]

Degradation study of propylene carbonate (PC) with atmospheric oxidants are essential to understand its impact on the atmospheric environment and human health. Thus, we have analyzed the reaction mechanism and kinetics of PC with OH radical using quantum chemical study. In this regards, energies and frequencies calculations of all species involved in the possible oxidation channels (abstraction and addition) were performed using M06–2X functional along with 6–311++G (d,p) basis set. Our calculated energy results show that H-abstraction from –CH and –CH 2 sites of PC are more dominant reaction channels compared to others. Further kinetic results also indicate that these two H-abstraction channels have a faster reaction rate. The calculated overall rate constant for the reaction was found to be 3.03 × 10−12 cm3 molecule−1 s−1 which is in good agreement with the experimental reported rate constant value (2.52 ± 0.51) × 10−12 cm3 molecule−1 s−1. The contributions of percent branching ratios of these two channels (H-abstraction from –CH and –CH 2 sites of PC) were found to be 66% and 27% respectively, while other reaction channels have very small contributions to the overall rate. The atmospheric lifetime of PC for the reaction with OH radicals was found to be 3.8 days. Further, the degradation mechanisms of product radicals were also considered in this work. During this investigation, we found that [1,3]dioxolane-2,4-dione, 5-methy-[1,3]dioxolane-2,4-dione, acetyl formyl carbonate (CH 3 C(O)OC(O)OCHO, CH 3 CHO, CH 2 O and CO 2 are the end products. These result also suggest that the formation of CH 3 C(O)OC(O)OCHO is thermodynamically more favourable end product. Image 1 • Degradation of PC with.•OH and fate of its product radicals were performed. • M06–2X functional along with 6–311++G (d,p) basis set were considered. • Kinetics of PC + •OH reactions along with atmospheric lifetime of PC were reported. • We had obtained acetyl formyl carbonate, two cyclic and other small compounds. [ABSTRACT FROM AUTHOR]

The oxidation of bis(2-chloroethyl) ether (ClCH2CH2OCH2CH2Cl) in the atmosphere, as initiated by various oxidants (OH and NO3 radicals and Cl atoms), was examined using the functional M06-2X in conjunction with the basis set 6-31 + G(d,p). We explored the oxidation pathways and reaction energies (enthalpies and Gibb's free energies) for the abstraction of H from the -CH2Cl and -OCH2 sites of ClCH2CH2OCH2CH2Cl by oxidants. The energy profile shows that H abstraction from the −OCH2 site of the title molecule by each atmospheric oxidant is more likely than H abstraction from the other site. The resulting radical ClCH2C•HOCH2CH2Cl was found to more stable than any other product, as shown by their reaction energies. The rate constants of the oxidation reactions were also calculated using canonical transition state theory in the temperature range 298-400 K. The calculated total rate constant at 298 K is consistent with the reported experimental rate constant. The branching ratio percentages and global atmospheric lifetime of the title molecule are also reported herein. [ABSTRACT FROM AUTHOR]

Clarkson disease, or monoclonal gammopathy-associated idiopathic systemic capillary leak syndrome (ISCLS), is a rare, relapsing-remitting disorder featuring the abrupt extravasation of fluids and proteins into peripheral tissues, which in turn leads to hypotensive shock, severe hemoconcentration, and hypoalbuminemia. The specific leakage factor(s) and pathways in ISCLS are unknown, and there is no effective treatment for acute flares. Here, we characterize an autonomous vascular endothelial defect in ISCLS that was recapitulated in patient-derived endothelial cells (ECs) in culture and in a mouse model of disease. ISCLS-derived ECs were functionally hyperresponsive to permeability-inducing factors like VEGF and histamine, in part due to increased endothelial nitric oxide synthase (eNOS) activity. eNOS blockade by administration of N(?)-nitrol-arginine methyl ester (l-NAME) ameliorated vascular leakage in an SJL/J mouse model of ISCLS induced by histamine or VEGF challenge. eNOS mislocalization and decreased protein phosphatase 2A (PP2A) expression may contribute to eNOS hyperactivation in ISCLS-derived ECs. Our findings provide mechanistic insights into microvascular barrier dysfunction in ISCLS and highlight a potential therapeutic approach. [ABSTRACT FROM AUTHOR]

A mesogenic glycine based Schiff base compound of the type, (E)‐methyl 2‐((2‐hydroxy‐4‐(tetradecyloxy)benzylidene)amino)acetate (HL) has been successfully synthesized and characterized using analytical and spectroscopic techniques. The Schiff base compound was evaluated for chemosensor activity towards different metal ions using fluorescence spectroscopy. The experiment reveals highly efficient and selective "turn‐on" and "turn‐off" responses of the fluorescence intensity towards zinc(II) and copper(II), respectively, in presence of other metal ions. The binding constant and the stoichiometry ratio were determined using Benesi‐Hildebrand equation giving 1 : 1 stoichiometry. The limits of detection for both the metal ions were estimated from the fluorescence titration experiments. The reversibility nature of the Schiff base probe was also studied using EDTA as chelating ligand. The compound, HL exhibits two INHIBIT logic gates with chemical inputs (i) Zn2+ (IN1) and Cu2+ (IN2) and (ii) Zn2+ (IN1) and EDTA (IN2). An IMPLICATION logic gate was also obtained when Cu2+ (IN1) and EDTA (IN2) serve as chemical inputs. The compound was found to exhibit potent antibacterial activity and efficient binding interaction with BSA. Molecular docking studies were carried out in order to ascertain the degree of interaction and the nature of binding of the compound with the proteins. [ABSTRACT FROM AUTHOR]

Oxidation of methyl n-propyl ether (CH3CH2CH2OCH3) molecule initiated by Cl atoms has been carried out using a dual level of quantum chemical investigation to understand the mechanistic pathways and kinetics of the H-atom abstraction reaction. Firstly, geometry optimization and frequency calculations for all the species are performed using BHandHLYP/6-311++G(d,p) level of theory at 298 K, and energetic calculations are further refined using CCSD(T) method with the same basis set to explore all stationary points on potential energy profile. We have observed from the energy profile that H-atom abstraction from -OCH2 group of CH3CH2CH2OCH3 is the kinetically predominant pathway. The reported bond dissociation energy for the dominant path is found to be in good agreement with the experimentally determined value. Further, standard Gibbs free energies (ΔG°298) and standard enthalpies (ΔH°298) analyses also indicate that the H-atom abstraction from -OCH2 group of CH3CH2CH2OCH3 is thermodynamically more favourable than other abstraction channels. The rate coefficients are also reported using canonical transition state theory, which is found to be in good agreement with the experimental data. The atmospheric lifetime of title molecule is also calculated. [ABSTRACT FROM AUTHOR]

This paper presents the modeling, analysis and simulation of electronic differential (ED) based traction control (TC) model for a neighborhood electric vehicle (NEV) with distributed drive power train configuration. This system supervises the torque-speed variation of the independently equipped motor to wheel at various cornering maneuvers of the vehicle. The core concept of this paper is to decrease the system complexity and improving efficiency environment. Therefore unlike the conventional ED model, the proposed model eliminates the active involvement of steering wheel feedback and velocity feedback to realize the differential action. Along with the ED system, a TC system relying on road-tire interaction is also proposed to regulate the wheel slip during traction and braking conditions. The ED based TC system established necessary vehicle motion stabilization at various turning maneuvers. The performance of the proposed concept is investigated by various model simulations and analysis. The comparative results with the conventional system present the effectiveness and applicability of the proposed model. [ABSTRACT FROM AUTHOR]

A detailed atmospheric degradation study of the 2-fluoropropene (2-FP) molecule initiated by various oxidants is essential as it is released due to various applications. So, in this manuscript, we have examined the Cl-atom initiated H-abstractions from 2-FP and Cl-atom addition to α- and β-carbons of 2-FP using the MP2/6-31+G(d,p) level of theory. Here, we have explored all the reaction species along with intermediates and transition states of the 2-FP + Cl reaction on the potential energy surface (PES). Enthalpy and Gibb's free energy changes of all reaction channels are determined to understand their nature and feasibility. PES and thermo-chemistry results indicate that all the reaction channels are exothermic and feasible but H-abstraction from the α-carbon of 2-FP by Cl-atom is thermodynamically more dominant. On the other hand, kinetic and subsequent branching ratio calculation results show that Cl-atom additions to α- and β-carbons of 2-FP are kinetically more dominant than H-abstraction channels. Our calculated overall rate constant at 298 K and 1 atm is found to be 1.07 × 10−10 cm3 molecule−1 s−1, which is in good agreement with the experimental overall rate. The atmospheric lifetime of 2-FP is found to be 10.8 days, which signifies the very short lifetime and negligible effect on the global warming potential. Moreover, aerial degradation of Cl-atom addition product radicals in the presence of NO radicals is further carried out at the same level of theory. From this investigation, we have obtained 2-chloroacetyl fluoride (CF(O)CH2Cl), carbonic chloride fluoride (CFCl(O)) and formaldehyde (HCHO) as more stable end products. [ABSTRACT FROM AUTHOR]

The goal of this article is to establish a methodology for ordering of single-valued neutrosophic numbers (SVN-numbers) on the basis of values and ambiguities. First of all, the idea of neutrosophic numbers is discussed, and (α, β, γ)-cut and arithmetic oprations definecd over SVN-numbers are examined. Thereafter, corresponding to each components, the values and ambiguities are defined and using these definitions, the ratio ranking function is constructed. Then, for the stability of the ratio ranking function, some examples are provided for comparing this method with other approaches. Applying this ratio ranking function, neutrosophic linear programming problem(Neu-LPP) converts to the crisp linear programmning problems (CLP-Problems) and solved it by computational lingo method. At last, Neu-LPP is illustrated by two numerical real-life examples. [ABSTRACT FROM AUTHOR]

Neutrosophic sets play a crucial role in handling uncertainty, ambiguity, and indeterminacy in numerous theories. They are a kind of extension of the two types of fuzzy sets and intuitionistic fuzzy sets. In the context of modeling drug diffusion within human connective tissues, a differential equation is employed within the neutrosophic framework, utilizing Hukuhara differentiability. We establish the initial conditions and parameters in the form of Type 2 triangular single-valued neutrosophic numbers. This study explores the stability and existence of equilibrium points, providing precise solutions. To conduct numerical simulations across various values of the (α, β, γ)-cut of the triangular neutrosophic number, we utilize MATLAB 2018a. [ABSTRACT FROM AUTHOR]

Opportunistic infections like tuberculosis (TB) are prevalent in HIV‐infected individuals. In an approach to introducing an industrial‐scale microwave‐assisted production of agents having both antiviral and antibacterial properties, a set of hydrophilic 2,3‐substituted quinazolinones, 4‐oxo‐2‐phenylquinazoline‐3(4H)‐carboximidamide (Qg) and 4‐oxo‐2‐phenylquinazoline‐3(4H)‐carboxamide (Qu), were afforded in encouraging yields. They were obtained by treating 2‐benzamidobenzoyl chloride with guanidine hydrochloride or urea in the presence of potassium carbonate in DMF. DFT calculations were employed for geometrical optimization and vibrational frequency analysis of the compounds. Free energies of solvation (ΔGsol) of Qg, and Qu calculated using DFT lend evidence in support of their hydrophilicity The anti‐HIV‐1 activities of the small‐molecule quinazolinone derivatives Qg and Qu were investigated. The synthons under in vitro conditions inhibit the entry of HIV in receptor cells with low cytotoxicity (EC50=50.53 nM for Qu and EC50=97.92 nM for Qg). The study identifies the antiviral properties of the two benzo‐fused pyrimidine derivatives, which were earlier reported to have antitubercular activity. Our findings indicate the scope for further synthetic explorations of these quinazolinone scaffolds that can lead to developing promising alternatives in drug design, pharmaceutics, and clinical research. [ABSTRACT FROM AUTHOR]

• An efficient multi-objective algorithm has been proposed for optimized operation of DGs to reduce voltage unbalance at different buses. • The voltage unbalance limits for different buses can be customized according to the distinctive requirement of the consumers. • The negative sequence voltage has been reduced as much as possible. • The positive sequence voltage has been increased by incorporating LVRT capability in the DG control. • The DG output current is also optimised since the power interfacing converter consists of semiconductor devices which cannot withstand excessive currents. • Several case studies have been conducted and the performance of the proposed method has been tested in real time digital simulator. Voltage unbalance control plays an important role in maintaining the power quality standard in microgrid. This paper presents a multi-objective control strategy to realize optimal voltage unbalance compensation in a multibus microgrid, satisfying customized power quality requirement of the consumers at different buses. The distributed generators (DGs) in the microgrid share the compensation effort cooperatively to satisfy the power quality standard at different buses. Multi-objective Artificial Cooperative Search Algorithm (MOACS) has been proposed to solve the multi-objective pareto optimization problem. The algorithm assigns compensation reference to all the DGs so that the DGs can accordingly compensate the negative sequence voltage at different buses and thereby mitigate voltage unbalance. The effectiveness of the proposed scheme has been established through the results obtained from simulation and real time digital simulator. [ABSTRACT FROM AUTHOR]

[Display omitted] • A novel mono nuclear copper (II) complex having a tripodal tetradentate ligand, tris-(2-pyridinylamino) phosphene sulphide (TPPS), CuII(TPPS)(OAc) has been synthesized and characterized. • Acid catalysed hydrolysis of the complex leads to the breakage of P S bond and formation of the P O bond. • All the compounds have been characterized spectroscopically and supported by the DFT calculations. One mono nuclear copper(II) complex (Cu-TPPS-OOCCH 3 with structural formula C 17 H 19 CuN 6 O 3 PS) is synthesized using a novel tripodal tetradentate ligand, tris-(2-pyridinylamino)phosphene sulphide (TPPS), which has three pyridinylamino groups attached to a phosphorus atom connected to a sulphur atom (P S). The equatorial positions of the complex are occupied by three amino N -atoms of three aminopyridyl groups and one O-atom of the acetate group. The apical position is occupied by other O-atom of acetate group and one secondary N -atom of the tripodal ligand. The complex has been synthesized and purified as green solid and characterized by various spectroscopic techniques and the structure has been determined by X-ray single crystal diffraction study. The geometry optimizations and calculations of energies of the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) of the compounds are performed by using the hybrid B3LYP density functional theory (DFT) along with the def2TZVP basis set. [ABSTRACT FROM AUTHOR]

Abstract: The equivalent two-bus network models currently available are obtained by lumping all the series impedances and shunt admittances of transmission lines within a series equivalent impedance, to assess voltage stability of multi-bus power system. This paper reports the development of an equivalent pi-network model using a new methodology considering series and shunt parts of line loss separately obtained from the operational parameters of optimal power flow solution of the original multi-bus power network, which can be applied to assess the overall voltage stability status of the system accurately by developing the concept of a generalized global voltage stability margin (GVSM). Simulation results for a typical longitudinal power supply (LPS) system and a robust practical (Indian Eastern Grid) system establish that the pi-equivalent model obtained by the proposed method is highly promising for assessing voltage stability of any power system at any operating point in global scenario in a better way as compared to available series equivalent model. Continuation power flow (CPF) method has also been adopted here to verify the potential of the proposed method for voltage stability assessment. In the proposed equivalent network the generators have been modeled more accurately considering optimal operating criteria. [Copyright &y& Elsevier]

In the restructured power system under deregulation, proper pricing of electricity has emerged as a key issue. The cost of transmission and distribution activities needs to be allocated to the users of these networks. Among others, power losses are one of the costs to be allocated. The main difficulty faced in allocating losses is the nonlinearity between the losses and delivered power which complicates the impact of each user on network losses. The purpose of this article is to review the various loss allocation schemes as applicable to the distribution systems. These schemes have been compared considering a simple radial distribution system. Since cogeneration and distributed generation (DG) plants often generate power for on-site consumption, and a fraction of the output is for export to the grid, developers of cogeneration and DG with substantial on-site consumption can realize significant savings in transmission and distribution losses. Thus, the schemes discussed herein can help a cogeneration or DG developer estimate such distributed-loss cost savings. [ABSTRACT FROM AUTHOR]

Reasonable use of agricultural machinery has an extraordinary potential for poverty alleviation by increasing land and labor productivity in Thailand, Vietnam, and even in Bangladesh. This study was conducted under a program entitled "Agriculture Mechanization, Agro-Processing, Value addition and Export Market Development in Thailand and Vietnam from 1-14 November, 2019" from the Ministry of Agriculture, Bangladesh. In all three distinct nations, farming activities represent a significant area of activity and remains the biggest wellspring of agricultural business. About 10.5% of Thailand's, 21.5% of Vietnam's, and 14.23% of Bangladesh's GDP come from agriculture. For sustainable development, it is essential to modernize agriculture through the mechanization of its operations, which is therefore inevitable in the studied countries. Thailand's government started mechanization in 1891 with the import of steam-powered tractor and rotary hoes. Since then the country has witnessed several milestones in the course of mechanization development. The focal plain agro-ecological zone of the state is the maximum and almost fully modernized area. As of now, there are two methods of practicing farming apparatus use: as a proprietor and/or through custom renting provision which coincides with Vietnam and Bangladesh. Historically, mechanization patterns in Vietnam can been described by tillage machinery with associated implement equipment use preceding 1975. This was non-linear, followed by a decreasing trend during the 80s prior to recovery during the 90s, with significant disparities in implementation status across the areas. In 2018, the number of tillage implements and harvesters was boosted about 1.6 and 25.6 times, respectively compared with 2006. The percentage of machinery use in soil tillage operation is 80% of the whole territory of cultivable land in Vietnam, compared to about 90% in Bangladesh and 100% in Thailand. Mechanization in Bangladesh started before independence with the importation of 2-wheel tractors and irrigation pumps in the last part of the 1960s as part of 'Green Revolution' activities. To continue this momentum, the Bangladesh Government permitted the continuation of agricultural machinery importation after later autonomy. Machinery use in different agricultural activities has increased in recent years in the areas of irrigation, land preparation, intercultural operation, and threshing. Though its degree of advancement is by and large still quite low contrasted with other South Asian nations, it is noticeable that the most recent two decades, the pace of mechanization has increased rapidly with the increase of mechanical power use in farm activities. The use of farm machinery in rice cultivation has been the most amazing when contrasted with different crops in these three nations. A clear comparison has been given in the paper, which aims to help researchers and policymakers take necessary measures. [ABSTRACT FROM AUTHOR]

Degradation of hydrofluoro-olefins (HFOs) with oxidants plays a significant role in the troposphere. Thus, we have investigated detail theoretical calculations of hydroxyl radical (•OH) initiated oxidation of 2-fluoropropene (CH 3 CF CH 2) using M06-2X/6-311++G(d,p) level of theory. Here, we have considered different possible H-abstraction and OH addition for the degradation of CH 3 CF CH 2 molecule. The potential energy analysis shows that OH-addition channels are more dominant than H-abstraction channels. The calculated reaction enthalpies (Δ r H°) and Gibbs free energies (Δ r G°) also suggest that OH-addition reaction channels are more favourable than H-abstraction channels. The overall rate coefficients for CH 3 CF CH 2 + •OH reaction is calculated within the temperature range of 250–450 K. The observed overall rate coefficient (2.01 × 10−11 cm3 molecule−1 s−1) at 298 K for the titled reaction is found to be in good agreement with the earlier reported experimental rate coefficient. The calculated percentage branching ratio shows that the contribution of OH-addition to α-carbon and β-carbon of CH 3 CF CH 2 molecule are 85.10% and 14.20% to the overall rate coefficient while H-abstractions have a negligible contribution. Based on the kinetics calculations, the atmospheric lifetime of the titled molecule is found to be 0.6 days. Further, we have also explored the degradation pathways of OH-addition product radicals and found acetyl fluoride (CH 3 CFO) and formaldehyde (HCHO) are the end degradation products. Image 1 • Degradation of 2-fluoropropene (CH 3 CF CH 2) with OH radical and fate of its product radicals are considered. • Meta-hybrid M06-2X functional along with 6–311++G(d,p) basis set is chosen for calculations. • Kinetics and branching ratios of the title reaction are reported along with atmospheric lifetime of CH 3 CF CH 2 molecule. • Acetyl fluoride (CH 3 CFO) and formaldehyde (HCHO) are found to be as end products. [ABSTRACT FROM AUTHOR]

Graphical abstract Highlights • H-abstractions of 2,2-difluoroethanol (CHF 2 CH 2 OH) initiated by Cl atom are investigated at quantum method. • Energy profile constructed at CCSD(T)//BHandHLYP/6-311++G(d,p) level of theory for all abstractions. • Rate constants and branching ratios are calculated by using conventional transition state theory. • Atmospheric lifetime and global warming potential of the titled molecule are reported in this work. Abstract H-abstractions from CHF 2 , CH 2 and OH sites of 2, 2-difluoroethanol (CHF 2 CH 2 OH) molecule by Cl atom into the atmosphere are investigated to understand mechanism and kinetics by quantum calculations. Geometry optimization and frequency calculations are done at BHandHLYP/6-311++G(d,p) level of theory for all stationary points. Energies of all the species are further refined at CCSD(T) method along with same basis set. Our analysis suggests that the H-abstraction from CH 2 site is kinetically and thermodynamically more predominant than the other sites. The rate coefficients and branching ratios of the reactions and lifetime and global warming potential of the titled molecule are reported. [ABSTRACT FROM AUTHOR]

• Synthesis of Schiff base. • Characterization by different spectroscopic techniques and single crystal X-ray. • Hirshfeld surface analysis and theoretical insights into structural features by DFT. • Finding binding affinity by molecular docking. • Prediction of druglikeness and ADMET profile with the aid of in silico methods. A new Schiff base, methyl (E)-3-(3,4,5-trimethoxybenzylidene)dithiocarbazte (MTD), was successfully synthesized from a condensation reaction of methyldithiocarbazate with 3,4,5-trimethoxybenzaldehyde. The structure of MTD was confirmed by single-crystal X-ray, NMR, FTIR, TGA, UV-Vis and mass spectroscopy techniques. The Hirshfeld surface analysis of the MTD crystal structure showed dominant H⋅⋅⋅H contacts in the molecular system. Bond lengths and bond angles of the theoretical MTD structure optimized by density functional theory (DFT) using B3LYP label with 6-31G+(d,p) basis set showed excellent agreement with those of the crystal structure. The IR spectra calculated from ground-state vibrational frequency analysis and the UV-Vis spectra from time-dependent density functional theory correlate well with their respective experimental spectra. The results of frontier molecular orbitals (FMO), density of states and global descriptors such as chemical hardness, chemical potential, electrophilic index and chemical softness derived from FMOs with MTD optimized structure revealed that MTD is soft, polarizable, reactive and prone to intramolecular charge transfer. Close observation of frontier molecular orbital map indicated the N, S, O heteroatoms, phenyl ring and p‑methoxy group in negative potential regions while the rest of the molecule was in positive regions. Natural bond orbital analyses concluded that MTD is 98.085% Lewis structure. The molecular docking score result of MTD and Streptococcus pneumoniae protein (PDB code: 3OBH), which is very close to that of standard drugs (trimethoprim and sulfamethoxazole), suggests a potential drug candidature of MTD. The absorption, distribution, metabolism, excretion and toxicity (ADMET) study predicted the good drug-like character of MTD. [Display omitted] [ABSTRACT FROM AUTHOR]

In this paper, critical conditions in electric power systems are monitored by applying various neural networks. In order to accomplish the stated goal, the authors tried several combinations of Feed Forward Neural Network and Layer Recurrent Neural Networks by imparting appropriate training schemes through supervised learning in order to formulate a comparative analysis on their performance. Once, training goes successful, the neural network learns how to deal with a set of newly presented data through validation and testing mechanism so as to evolve the best network structure and learning criteria. The proposed methodology has been tested on the standard IEEE 30-bus test system with the support of MATLAB based neural network toolbox. The results presented in this paper signify that the multi-layered feed forward neural network with Levenberg-Marquardt back propagation algorithm gives best training performance of all possible cases considered in this paper, thus validating the proposed methodology. [ABSTRACT FROM AUTHOR]

Two-bus network equivalent is commonly used to get a quick overview on the voltage stability of a multi-bus power system. This paper presents a method to predict the voltage collapse point of power system incorporating two major FACTS devices i.e., Static VAR Compensator (SVC) and Static Synchronous Compensator (STATCOM) using a two-bus integrated equivalent system. The proposed methodology has been applied under simulated condition on IEEE 57-bus test system to illustrate its effectiveness using a voltage stability indicator being derived from developed equivalent model. Voltage stability margin augmentation with the application of SVC and STATCOM is compared with the system having no compensation. [ABSTRACT FROM AUTHOR]

Benzyl-3-N-(2,4,5-trimethoxyphenylmethylene)hydrazinecarbodithioate (compound 1) is a bidentate and nitrogen-sulfur containing Schiff base, which has been synthesized by the condensation reaction of S-benzylndithiocarbazate and 2,4,5-trimethoxybenzaldehyde. The theoretical calculations of the mentioned compound have been carried out using the more popular density functional theory method, Becke-3-Parameter-Lee-Yang-Parr (B3LYP) in 6-31G+(d,p) basis set. The computational results of the compound were compared with the obtained experimental value. Moreover, the highest occupied molecular orbital, the lowest unoccupied molecular orbital, molecular electrostatic potential, chemical reactivity parameters and natural bond orbital of the optimized structure have been evaluated at the same level of theory. Furthermore, the UV–Vis spectrum of the compound has been carried out for the better understanding of electronic absorption spectra with the help of the time-dependent density functional theory at room temperature. Besides, the molecular docking simulation of the mentioned molecule with target protein was also investigated. In addition, in silico studies were performed to predict absorption, distribution, metabolism, excretion and toxicity profiles of the designed compound. The results indicated that the theoretical data have well correlated with the observed values. The narrow frontier orbital gap indicated that the eventual charge transfer interaction occurs within the studied molecule and showed high chemical reactivity. The global reactivity values showed that the compound is soft molecule, electrophilic species and has strong binding ability with biomolecules. The molecular electrostatic potential structure indicated that the negative and positive potential sites are around electronegative atoms and hydrogen atoms of studied compound, respectively. The natural bond orbital data revealed that the compound contains 97.42% Lewis and 2.58% non-Lewis structure. The intra and inter-molecular charge transfers process occur within the studied compound. The studied compound showed more binding energy (−6.0 kcal/mol) with target protein than hydroxychloroquine (−5.6 kcal/mol). The absorption, distribution, metabolism, excretion and toxicity investigation predicted that the compound has good drug like character. • The molecular structure of SBDTC Schiff base was optimized using DFT method. • B3LYP/6-31G+(d,p) level of DFT was performed to obtain theoretical findings. • A good agreement is found between DFT findings and experimental data. • The aromaticity of the compound was calculated by harmonic oscillator model of aromaticity. • The calculated HOMO–LUMO orbitals and natural bond orbital were presented. [ABSTRACT FROM AUTHOR]