Low Energy Levels Research Articles

The Far-Infrared Spectrum of Methoxymethanol (CH3-O-CH2OH): A Theoretical Study.

Methoxymethanol (CH3OCH2OH), an oxygenated volatile organic compound of low stability detected in the interstellar medium, represents an example of nonrigid organic molecules showing various interacting and inseparable large-amplitude motions. The species discloses a relevant coupling among torsional modes, strong enough to prevent complete assignments using effective Hamiltonians of reduced dimensionality. Theoretical models for rotational spectroscopy can improve if they treat three vibrational coordinates together. In this paper, the nonrigid properties and the far-infrared region are analyzed using highly correlated ab initio methods and a three-dimensional vibrational model. The molecule displays two gauche-gauche (CGcg and CGcg') and one trans-gauche (Tcg) conformers, whose relative energies are very small (CGcg/CGcg'/Tcg = 0.0:641.5:792.7 cm-1). The minima are separated by relatively low barriers (1200-1500 cm-1), and the corresponding methyl torsional barriers V 3 are estimated to be 595.7, 829.0, and 683.7 cm-1, respectively. The ground vibrational state rotational constants of the most stable geometry have been computed to be A 0 = 17233.99 MHz, B 0 = 5572.58 MHz, and C 0 = 4815.55 MHz, at ΔA 0 = -3.96 MHz, ΔB 0 = 4.76 MHz, and ΔC 0 = 2.51 MHz from previous experimental data. Low-energy levels and their tunneling splittings are determined variationally up to 700 cm-1. The A/E splitting of the ground vibrational state was computed to be 0.003 cm-1, as was expected given the methyl torsional barrier (∼600 cm-1). The fundamental levels (100), (010), and (001) are predicted at 132.133 and 132.086 cm-1 (methyl torsion), 186.507 and 186.467 cm-1 (O-CH3 torsion), and 371.925 and 371.950 cm-1 (OH torsion), respectively.

Comparing the efficiency of fly ash geopolymer attenuation and cement mortar as diagnostic x-ray shielding materials through theory and experiment

This study compared ordinary Portland cement (OPC) and Fine Aggregate Graded Polymer (FAGP) samples mixed with 0%, 5%, 10%, and 15% barium sulfate (BaSO4). Theory using the XCOM program and experiments using x-ray fluorescence (XRF) within a specified energy range of 16–25 keV were used to calculate the samples’ mass attenuation coefficients. The comparison involved calculating the linear attenuation coefficients (μ/ρ) and attenuation coefficients (μ) of the samples. Both theoretical and experimental results show that the FAGP containing 15% BaSO4 at 16.61 keV has the best attenuation. The findings show that BaSO4 improves radiation shielding. A negative association was found between the attenuation coefficient (μ) and the energy level of radiated radiation. The analysis also found significant concordance between experimental and theoretical methods. In conclusion, the XCOM program had slightly higher mass attenuation coefficients, especially at lower energy levels.

#1353 Apathy and fatigue in patients treated with haemodialysis and peritoneal dialysis

Abstract Background and Aims Apathy is a distinct syndrome manifesting with a loss of interest in social or emotional situations, lack of sense of purpose, low energy levels and detachment from life and personal events. Previous studies showed that apathy is associated with vascular impairment and consequent cognitive dysfunction, reduced quality of life and increased hospitalization, institutionalization, healthcare costs and death. So far there has been little research on the prevalence of apathy among dialysis patients although this population could be considered at risk for this condition due to increasing age, and disease and treatment burden. Fatigue is also common in dialyzed patients and impacts daily living, impairs the quality of life, increases the risk of cardiovascular events and negatively influences survival. This study aimed to explore the link between apathy and fatigue among hemodialysis (HD) and peritoneal dialysis (PD) patients. Method We conducted a cross-sectional cohort study which included 75 HD (57.3% male, median age 64 years) and 62 PD patients (48.4% male, median age 61 years) from two dialysis centres. Apathy status was assessed by the Apathy Evaluation Scale (AES) by Starkstein. Fatigue was evaluated with the Functional Assessment of Chronic Illness Therapy (FACIT) scale. AES score of 14 and higher denotes the presence of apathy, while a FACIT score of less than 30 indicates severe fatigue. Demographic, clinical and laboratory data were obtained by a focused questionnaire and from electronic medical records. Data were analyzed with T-test, Hi-square, ANOVA and Pearson correlation as applicable. Results HD patients were significantly longer on dialysis than PD patients (p=0.046). Apathy was more frequent among PD patients compared to the HD group (64.5% vs 48%), but the difference was not statistically significant (p = 0.053). Severe fatigue was more frequent in the HD group (33.8% vs 27.4%), but the difference was not statistically significant (p = 0.424). Elderly patients had a higher prevalence of apathy in both HD (70.3% vs 29.7%, p<0.001) and PD groups (84.2% vs 16.3%, p = 0.008), and a significantly higher prevalence of severe fatigue in the HD group (68% vs 32%, p = 0.017). Among HD patients higher education level was significantly associated with higher FACIT and lower apathy scores (p = 0.002 and p = 0.001 respectively). HD patients taking psychotropic medication had significantly lower FACIT (27.2±13.5 vs 35.0 ± 11.9, p = 0.03). Also, the presence of apathy was significantly associated with lower hemoglobin levels (101.7±9.7 vs 110.3±11.2, p = 0.001), red blood cells count (3.2±0.2 vs 3.5±0.6, p = 0.004), lower serum creatinine (900.0±149.1 vs 1001.5±266.4, p = 0.047) and lower Kt/V (1.35±0.22 vs 1.49±0.24, p = 0.008) in the HD group, while PD patients with severe fatigue had significantly higher creatinine levels (796.7±176.9 vs 646.4±200.0, p = 0.009). Gender, dialysis vintage, primary renal disease, and comorbidities were not significantly associated with either apathy or fatigue in either group of patients. Apathy and fatigue were significantly correlated in both the HD (p = 0.04) and the PD (p = 0.001) groups. Conclusion Apathy is a highly prevalent and often overlooked condition among dialyzed patients regardless of dialysis modality. Longitudinal studies should explore whether apathy is a causative factor for fatigue in these populations.

Relativistic atomic structure calculations of Li-like ions used for plasma diagnostic studies

We have carried out atomic structure calculations using systematically enlarged multiconfiguration Dirac-Fock wavefunctions of Li-like ions of the most prominent plasma impurities (Ar, Ti, Fe, Ni, Kr and W) found in presently working tokamaks. Relativistic Breit interaction and quantum electrodynamic (QED) corrections such as vacuum polarization and self-energy corrections are also included in the calculations prior to the evaluation of low lying energy levels, transition probabilities, oscillator strengths and line strengths. Selective radiative data for electric dipole and magnetic quadrupole transitions are also reported. Special emphasis is given in the computations of fundamental quantities such as oscillator strengths as they are widely used in atomic data and analysis structure (ADAS) databases to evaluate quantities such as effective collision strengths. Present computed values are compared with existing available results on NIST database and few similar earlier computations and a good agreement has been found. We believe that the detailed atomic data with the relativistic and QED corrections will assist in spectroscopic studies such as accurate line identification and plasma modelling work in tokamak plasma, laser induced breakdown spectroscopy (LIBS), highly charged ions clocks and astrophysical observations.

A Multi-Satellite Space Environment Risk Prediction and Real-Time Warning System for Satellite Safety Management

In response to the need for a space security situation assessment during orbit, the multi-satellite space environmental risk prediction and early warning system is based on the detection results of the space weather payload of the Fengyun 4A and 4B satellites, as well as the prediction results of the National Space Weather Center, for the first time. By comprehensively utilizing some open-source data, it is the first time that we have achieved a 24 h advanced prediction of the space environment high-energy proton, low-energy particle, and high-energy electron risks for the safety of the Fengyun-series high-orbit satellites, and a real-time warning of satellite single-event upset, surface charging, and deep charging risks. The automation system has preliminarily achieved an intelligent space risk assessment for the safety of multiple stationary meteorological satellites, effectively improving the application efficiency of the space environmental data and the products of Fengyun-series satellites. The business status is stable in operation, and the resulting error between the predicted results of various risk indices and the measured data was less than one level. The warning accuracy was better than 90%. This article uses the system for the first time, to use Fengyun satellite data to, accurately and in a timely manner, predict and warn us about the low-energy particles and surface charging high-risk levels of the Fengyun 4A and 4B satellites during the typical space weather event on 21 April 2023, in response to the impact of complex spatial environmental factors on the safety of Fengyun-series high-orbit satellites. The construction and operation of a multi-satellite space environmental risk prediction and early warning system can provide a reference for the safety work of subsequent satellite ground system operations.

Acropora tenuis energy acquisition along a natural turbidity gradient

Predicted future increases in both local and global stressors are expected to lead to elevated turbidity levels and an expansion of the geographical range of turbid coral reefs. Corals typically respond to elevated turbidity by increasing their rates of heterotrophy as means of compensating for low energy levels from reduced light and photosynthesis. We analysed Acropora tenuis energy acquisition along a natural turbidity gradient over two time points in Exmouth Gulf, Western Australia, using in-situ environmental data with coral physiology attributes and stable isotopes to assess trophic strategy. Our hypothesis was that as turbidity levels increased, so too would heterotrophy rates. Both δ13C and δ15N values decreased from the clear-water to the turbid sites, which along with Bayesian analysis revealed that all A. tenuis communities along the turbidity gradient are on a mixotrophic-heterotrophic feeding strategy scale. We propose that the low δ15N levels at the most turbid site may result from a combination of Acropora physiological limitations (e.g., reduced feeding capacity) and highly variable turbidity levels. In contrast, the higher δ15N at the clear-water site likely results from increased nutrient availability from additional sources such as upwelling. Our findings suggest that increased heterotrophy by coral hosts in turbid coral reef areas is not a universal pattern. Importantly, the loss of carbon in the turbid sites is not supplemented by nitrogen intake, which might suggest that Exmouth Gulfs Acropora communities are more vulnerable to future climate stressors and bleaching.

Analysis of structural, electronic and optical properties of Er-doped rock salt AlN using ab-initio calculations.

This investigation includes the structural and optoelectronic characteristics of both pure and Er-doped rock salt aluminium nitride (AlN). Upon introducing Er doping into the AlN host, the calculations reveal a rise in the atomic parameter. Incorporating Er into the system leads to enhancements in the static dielectric coefficient ɛ1(0), static reflectivity R(0), as well as static refractive index n(0), at zero frequency. After doping, the peaks of imaginary dielectric tensor, extinction coefficient and absorption coefficient shift towards lower energy levels. Various exchange correlation potentials are incorporated to compare the results of electronic and optical characteristics. We employed the full potential linearized augmented plane wave (FP-LAPW) approach with WIEN2k code in conjunction with the density functional theory (DFT). To explore the optoelectronic characteristics of both pure as well as doped systems, three distinct exchange correlation potentials are utilized: the Perdew-Burke-Ernzerhof Generalized Gradient Approximation (PBE-GGA), Modified Becke Johnson Generalized Gradient Approximations (mBJ + GGA) and Hubbard potential (GGA + U).

Structure of Spread Spectrum Telemetry Radio Link for LEO Small Satellite

The paper considers the design of telemetry radio link for low Earth orbit (LEO) satellites, particularly based on CubeSat format. A significant limitation of such spacecrafts are the available dimensions for antennas and the transmitting power, which leads to low energy level at the ground receiving point of transmitted signal. The article presents the physical level structure for data frame based on direct sequence spread spectrum technique, which allows for additional signal gain to achieve the required level of link performance. Using such principle also make possible to implement adaptive data rate control depending on dynamics in signal-to-noise ratio when the distance from the satellite to the ground point changes. For proposed data frame structure, an analysis of received information size during a communication session was carried out, which is parameterized on the maximum observable elevation angle of the satellite. The issue of datalink layer interaction between devices is also considered.

Energy Alterations in Patients with Chronic Headaches and How Can We Treat This Condition Without Using Pain Killers?

Introduction: A chronic headache condition occurs when a person has fifteen or more headaches per month. The purpose of this study is to demonstrate that patients with chronic headaches have an energy deficiency inside the five internal massive organs (Liver, Heart, Spleen, Lungs and Kidneys) according to the Five Elements theory of traditional Chinese medicine, and the procedure for this condition involves treating the cause of the chronic headache formation and not just treating the symptoms. Methods: A study was done through the examination of two case reports of patients with frequent daily episodes of headaches who had been seen by neurologists and had been using medication to reduce their pain without any improvement. These two patients were submitted to the measurement of their energy within their five internal massive organs using the radiesthesia procedure. Results: All organs were found to be at their lowest level of energy with a rating of one out of a scale of eight. The treatment of this condition where it was necessary to replenish and rebalance the internal energy consisted of using Chinese dietary counseling, auricular acupuncture with apex ear bloodletting, systemic acupuncture, crystal-based medication and, also highly diluted medication following the theory of Constitutional Homeopathy of the Five Elements Based on Traditional Chinese Medicine. All of these were important in the treatment of their headache condition without the use of painkillers. Both patients saw an improvement in their headache symptoms without the need for painkillers.The Conclusion of this study hopes to show that patients with headaches have energy deficiencies inside their five internal massive organs as pertaining to the Five Elements theory (Liver, Heart, Spleen, Lungs and Kidneys), and the treatment of this condition of rebalancing the internal energy using Chinese dietary counseling, auricular acupuncture with apex ear bloodletting, systemic acupuncture and replenishing the internal energy using highly diluted medications according to the theory of Constitutional Homeopathy of the Five Elements Based on Traditional Chinese Medicine as well as crystal-based medication can all reduce or even cure headache symptoms without the use of painkiller medication.

Unidirectional photonic reflector using a defective atomic lattice

Based on the broken spatial symmetry, we propose a scheme for engineering a unidirectional photonic reflector using a one-dimensional atomic lattice with defective cells that have been specifically designed to be vacant. By trapping three-level atoms and driving them into the regime of electromagnetically induced transparency, and through the skillful design of the number and position of vacant cells in the lattice, numerical simulations demonstrate that a broad and high unidirectional reflection region can be realized within the EIT window. This proposed unidirectional reflector scheme provides a new platform for achieving optical nonreciprocity and has potential applications for designing optical circuits and devices of nonreciprocity at extremely low energy levels. Published by the American Physical Society 2024

CdZnTe semiconductor-based dual imager combining collimatorless and Compton imaging: Monte Carlo simulation

Compton imaging excels at visualizing gamma rays in the range of several hundred kiloelectronvolts to several megaelectronvolts. However, this technique has limitations in the imaging of low-energy gamma rays. In contrast, collimatorless imaging technique determines the location of a source by analyzing the distribution of interactions. Because the collimatorless imaging technique excels at imaging low-energy gamma rays that are easily shielded by detector components, it can compensate for the shortcomings of the Compton imaging technique. In this study, we propose a dual-mode imaging technique that selects the imaging method depending on the target gamma-ray energy and fuses them during reconstruction. The collimatorless imaging method demonstrated high angular resolution at low energy levels, whereas the Compton image surpasses it starting from 200 keV within its reconstructible range. The angular resolution of the dual-mode image was between those of the two methods. The trend of the positional error of gamma ray energy was similar to that of the angular resolution, and the dual-mode method exhibited the lowest average error of 0.7°. The dual imaging method exhibited higher efficiency, figure of merit, and signal-to-noise ratio by utilizing events from both imaging modalities. In addition, we investigated the geometrical effects of various structures.

Metabolomics of Multiple Sclerosis Lesions Demonstrates Lipid Changes Linked to Alterations in Transcriptomics-Based Cellular Profiles.

People with multiple sclerosis (MS) have a dysregulated circulating metabolome, but the metabolome of MS brain lesions has not been studied. The aims of this study were to identify differences in the brain tissue metabolome in MS compared with controls and to assess its association with the cellular profile of corresponding tissue. MS tissues included samples from the edge and core of chronic active or inactive lesions and periplaque white matter (WM). Control specimens were obtained from normal WM. Metabolomic analysis was performed using mass-spectrometry coupled with liquid/gas chromatography and subsequently integrated with single-nucleus RNA-sequencing data by correlating metabolite abundances with relative cell counts, as well as individual genes using Multiomics Factor Analysis (MOFA). Seventeen samples from 5 people with secondary progressive MS and 8 samples from 6 controls underwent metabolomic profiling identifying 783 metabolites. MS lesions had higher levels of sphingosines (false discovery rate-adjusted p-value[q] = 2.88E-05) and sphingomyelins and ceramides (q = 2.15E-07), but lower nucleotide (q = 0.05), energy (q = 0.001), lysophospholipid (q = 1.86E-07), and monoacylglycerol (q = 0.04) metabolite levels compared with control WM. Periplaque WM had elevated sphingomyelins and ceramides (q = 0.05) and decreased energy metabolites (q = 0.01) and lysophospholipids (q = 0.05) compared with control WM. Sphingolipids and membrane lipid metabolites were positively correlated with astrocyte and immune cell abundances and negatively correlated with oligodendrocytes. On the other hand, long-chain fatty acid, endocannabinoid, and monoacylglycerol pathways were negatively correlated with astrocyte and immune cell populations and positively correlated with oligodendrocytes. MOFA demonstrated associations between differentially expressed metabolites and genes involved in myelination and lipid biosynthesis. MS lesions and perilesional WM demonstrated a significantly altered metabolome compared with control WM. Many of the altered metabolites were associated with altered cellular composition and gene expression, indicating an important role of lipid metabolism in chronic neuroinflammation in MS.

Intrinsic Information-Theoretic Models.

With this follow-up paper, we continue developing a mathematical framework based on information geometry for representing physical objects. The long-term goal is to lay down informational foundations for physics, especially quantum physics. We assume that we can now model information sources as univariate normal probability distributions N (μ, σ0), as before, but with a constant σ0 not necessarily equal to 1. Then, we also relaxed the independence condition when modeling m sources of information. Now, we model m sources with a multivariate normal probability distribution Nm(μ,Σ0) with a constant variance-covariance matrix Σ0 not necessarily diagonal, i.e., with covariance values different to 0, which leads to the concept of modes rather than sources. Invoking Schrödinger's equation, we can still break the information into m quantum harmonic oscillators, one for each mode, and with energy levels independent of the values of σ0, altogether leading to the concept of "intrinsic". Similarly, as in our previous work with the estimator's variance, we found that the expectation of the quadratic Mahalanobis distance to the sample mean equals the energy levels of the quantum harmonic oscillator, being the minimum quadratic Mahalanobis distance at the minimum energy level of the oscillator and reaching the "intrinsic" Cramér-Rao lower bound at the lowest energy level. Also, we demonstrate that the global probability density function of the collective mode of a set of m quantum harmonic oscillators at the lowest energy level still equals the posterior probability distribution calculated using Bayes' theorem from the sources of information for all data values, taking as a prior the Riemannian volume of the informative metric. While these new assumptions certainly add complexity to the mathematical framework, the results proven are invariant under transformations, leading to the concept of "intrinsic" information-theoretic models, which are essential for developing physics.

Visible-light-excited robust room-temperature phosphorescence of dimeric single-component luminophores in the amorphous state

Organic room temperature phosphorescence (RTP) has significant potential in various applications of information storage, anti-counterfeiting, and bio-imaging. However, achieving robust organic RTP emission of the single-component system is challenging to overcome the restriction of the crystalline state or other rigid environments with cautious treatment. Herein, we report a single-component system with robust persistent RTP emission in various aggregated forms, such as crystal, fine powder, and even amorphous states. Our experimental data reveal that the vigorous RTP emissions rely on their tight dimers based on strong and large-overlap π-π interactions between polycyclic aromatic hydrocarbon (PAH) groups. The dimer structure can offer not only excitons in low energy levels for visible-light excited red long-lived RTP but also suppression of the nonradiative decays even in an amorphous state for good resistance of RTP to heat (up to 70 °C) or water. Furthermore, we demonstrate the water-dispersible nanoparticle with persistent RTP over 600 nm and a lifetime of 0.22 s for visible-light excited cellular and in-vivo imaging, prepared through the common microemulsion approach without overcaution for nanocrystal formation.

N-Type semiconducting polymers based on an bithiophene imide-bridged isoindigo for organic field-effect transistors

n-Type polymer semiconductors are essential for enabling high-performance organic electronic devices; however, their development still remains a challenge. Herein, we reported a new electron-deficient building block, i.e. bithiophene imide (BTI)-bridged isoindigo (IID), BTIID, through a Knoevenagel condensation reaction between the bisaldehyde BTI and the alkylated indolinones. Three donor-acceptor (D-A) copolymers were then successfully synthesized via standard Stille coupling reaction based on this novel building block, which exhibit highly planar backbones and low-lying lowest unoccupied molecular orbitals (LUMO) energy levels. When integrated into organic field-effect transistors (OFETs), these polymers demonstrated unipolar n-type transport characteristics with a highest electron mobility of 5.79 × 10−4 cm2 V−1 s−1. Our research results indicate that the design of strong electron-withdrawing units via integrating two different electron-acceptor units into one single structure represents a promising strategy for developing n-type polymer semiconductors with low-lying LUMO energy levels.

Impact of blending of phase change material for performance enhancement of solar energy storage

The contemporary challenge of energy scarcity underscores the vital necessity for effective energy storage solutions. Addressing this concern becomes particularly crucial given the abundance of solar energy available for harnessing. Thermal energy storage emerges as a pivotal approach in this context, with phase change materials serving as valuable components due to their affordability and widespread accessibility. Specifically, various inorganic salts find application as phase change materials, contributing to the development of cost-effective and readily available solutions for storing the ample energy derived from solar sources. This research assesses the impact of varying Sodium chloride (NaCl) proportions on the thermophysical properties of nitrate-based salts, specifically Sodium nitrate (NaNO3) and Potassium Nitrate (KNO3). The investigation reveals significant influences on latent heat, specific heat, and thermal conductivity. High levels of NaCl adversely impact the thermal properties, leading to a decrease in the latent heat of NaNO3 and KNO3 by 7.3 % and 4.4 %, respectively. This reduction resulted due to the disruption of the crystal structure caused by blending, which results in the initiation of melting at lower energy levels. Conversely, lower NaCl quantities, particularly 7.5 %, positively influence latent heat for both salts. Thermal conductivity and specific heat show enhancement with 7.5 % and 10 % NaCl, but further increases mitigate these properties. Microstructure analysis indicates that limited NaCl promotes a compact structure with strong bonding forces, while exceeding a threshold increases lattice vibration frequency. A network structure between NaNO3 and NaCl forms, becoming more compact and complex with increased NaCl content, impacting melting and solidification points. X-ray diffraction (XRD) analysis confirms the stability of both mixtures. The NaNO3–NaCl combination exhibits superior thermophysical properties compared to KNO3–NaCl, underscoring the importance of fine-tuning NaCl proportions for optimal performance in these salt mixtures.

Mechano-driven logic-in-memory with neuromorphic triboelectric charge-trapping transistor

In the post-Moore's Law era, there is a growing trend towards the development of advanced electronic devices that combine sensory perception, data storage, and computation for various applications. Two-dimensional semiconductor transistors, which utilize charge storage mechanisms, present a promising avenue for future information devices. Here, we introduce a neuromorphic triboelectric charge-trapping MoTe2 transistor with stacked high-k dielectric structure, aiming to facilitate mechano-driven logic-in-memory for neuromorphic computation. By gating through triboelectric potential, the device demonstrates superior electrical performance, including an impressive switching ratio (>105), minimal off-state current (∼0.6 pA), and robust cyclic stability. By modulating the trapped charges in the stack gate structure via tribopotential modulation, the conductivity state of the MoTe2 channel can be readily controlled, realizing an exceptional mechano-driven nonvolatile memory with a retention time of up to 104 seconds, consistent switching behavior over 100 cycles, and multi-level data storage capabilities at 8 levels. Furthermore, a mechano-driven programmable inverter can be achieved by connecting a load resistor in series. The triboelectric charge-trapping transistor also possesses the capacity to emulate typical synaptic characteristics at low energy levels (∼147 fJ). Leveraging the finely tunable conductivity through tribopotential, we demonstrate a mechano-assisted artificial neural network capable of recognizing handwritten digits with an accuracy rate of approximately 88.59%. These findings underscore the significant potential of the triboelectric charge-trapping transistor in mechanical-assisted real-time interaction, energy-efficient data storage, and neuromorphic computing.

Substituent effect on the electronic and optical properties of newly designed pyrrole derivatives using density functional theory

Abstract This work explores six newly designed compounds obtained by several substitutions in 2,5-di(2-thienyl) pyrrole molecule. For this series of compounds, the electronic and optical properties were investigated using density functional theory and time-dependent density functional theory (TD-DFT). The new compounds were characterized by calculating the chemical parameters that correlated with their optical and electrical properties. The lowest unoccupied molecular orbital (LUMO) and the highest occupied molecular orbital (HOMO) energies are calculated using the B3LYP functional with the 6-311G (d, p) basis set. The most low-lying energy level of the LUMO was found for Perr-NO2, indicating its effective electron injection capabilities and oxidation resistance. The HOMO and LUMO distributions of Perr-Cl and Perr-NO2 displayed a remarkable complementarity throughout each component of the two compounds, indicating an effective intermolecular charge transfer. The molecular electrostatic potential analysis demonstrated that the proposed compounds have a broad distribution of electrophilic and nucleophilic sites, which predict a high degree of chemical reactivity. The electron density analysis at the bonding and anti-bonding sites of the title compounds was performed using the electron localization function and local orbital locator techniques. Non-covalent interaction analysis using the reduced density gradient approach classified all types of interaction: repulsive, weak, and attractive interactions within compound fragments. All compounds exhibited a robust repulsive interaction, as proved by the red spikes at 0.038 a.u. The ultraviolet/visible (UV/vis) spectrum was obtained by TD-DFT using CAM-B3LYP models in conjunction with 6-311G (d, p) basis set and methanol as a solvent, the absorption bands were found within the UV range, and the maximum wavelength showed red-shifted increases. These compounds could serve as a base material for developing selective gas sensors with considerable UV/vis absorption (180–400 nm). According to the research results, the designed compounds are good candidates for use as precursors in polymer designs for optoelectronic and sensor applications due to their high electrical conductivity and photochemical properties.

Efficiently Controlled <i>Callosobruchus maculatus</i> (F.) (Fam. Bruchidae) by Ultraviolet Ray or Microwave Energy in Conjugation with Pirimiphos-Methyl

This study aimed to explore novel approaches for effectively managing Callosobruchus maculatus while ensuring minimal impact on human health and the environment. The investigation involved exposing the insects to ultraviolet rays (254 nm) for 24 hours, which did not directly cause mortality in adult C. maculatus but led to a significant reduction in their progeny by 10%. The reduction in progeny further increased when insects were pre-exposed to a sublethal dose of actellic at LC25, resulting in a reduction of 39%. Additionally, ultraviolet rays exhibited a significant ovicidal effect, with hatchability reduced to 26% compared to 73% in the control group. Microwave exposure at a low energy level for 4-6 minutes demonstrated a significant acute lethal effect, reduced progeny, and ovicidal action. Combining microwaves with actellic at LC25 slightly enhanced the lethal effect. In conclusion, this study unveils promising strategies for the effective management of Callosobruchus maculatus, highlighting the potential of ultraviolet rays and microwave energy, either alone or in combination with actellic, while emphasizing the importance of minimizing adverse impacts on both human health and the environment.

Mosaic vaccine design targeting mutational spike protein of SARS- CoV-2: An immunoinformatics approach

Introduction: Presently, the development of effective vaccines against SARS-CoV-2 is absolutely necessary, especially regarding the emergence of new variants that cause increasing morbidity and fatalities. Methods: In the present study we designed a mosaic vaccine targeting the mutational spike protein of COVID-19 using a bioinformatics approach. Various immunoinformatics tools were utilized to provide the highest potential for a mosaic vaccine that could activate immune responses against COVID-19. Results: The evaluation of the constructed vaccine revealed that it is antigenic and immunogenic as well as nonallergenic. The physicochemical properties also show promising characteristics, including being highly stable and hydrophilic. As expected, the vaccine shows strong interactions with several important receptors including angiotensin-converting enzyme 2 (ACE2), Toll-like receptor 3 (TLR3) and TLR8 by the lowest energy level, docking score and binding free energy. The vaccine binds to receptors via certain amino acids using various types of binding including salt bridges, hydrogen bonds, and other means. As shown in computationally derived models, the interactions promote activation of the immune response by eliciting the release of various cytokines, antibodies, memory B and T cells, as well as increasing of natural killer cell and dendrite cell counts. Conclusion: Therefore, the novel designed mosaic vaccine could be considered as a potential vaccine candidate for immediate production to stem the continuing and tragic effects of the COVID-19 pandemic. However, several advanced experimental studies should be conducted to ensure and verify the effectivity and safety against SARS‑CoV‑2 in vivo.