Energy Change Research Articles

Anisole-Water and Anisole-Ammonia Complexes in Ground and Excited (S1) States: A Multiconfigurational Symmetry-Adapted Perturbation Theory (SAPT) Study.

Binary complexes of anisole have long been considered paradigm systems for studying microsolvation in both the ground and electronically excited states. We report a symmetry-adapted perturbation theory (SAPT) analysis of intermolecular interactions in anisole-water and anisole-ammonia complexes within the framework of the multireference SAPT(CAS) method. Upon the S1 ← S0 electronic transition, the hydrogen bond in the anisole-water dimer is weakened, which SAPT(CAS) shows to be determined by changes in the electrostatic energy. As a result, the water complex becomes less stable in the relaxed S1 state despite decreased Pauli repulsion. Stronger binding of the anisole-ammonia complex following electronic excitation is more nuanced and results from counteracting shifts in the repulsive (exchange) and attractive (electrostatic, induction and dispersion) forces. In particular, we show that the formation of additional binding N-H···π contacts in the relaxed S1 geometry is possible due to reduced Pauli repulsion in the excited state. The SAPT(CAS) interaction energies have been validated against the coupled cluster (CC) results and experimentally determined shifts of the S1 ← S0 anisole band. While for the hydrogen-bonded anisole-water dimer SAPT(CAS) and CC shifts are in excellent agreement, for ammonia SAPT(CAS) is only qualitatively correct.

Development of ITER first wall heat load feedback control

Real-time monitoring and control of thermal loads on tungsten plasma-facing components is mandatory for ITER to avoid their overheating during plasma discharges. For the Start of Research Operations (SRO) phase, dedicated First Wall Heat Load Control (FWHLC) functions are included in the ITER Plasma Control System (PCS) to prevent the development of excessive plasma heat loads on the inertially cooled first wall (FW). In this work, we propose a FWHLC design with a model-based approach, which features a simplified thermal model for the FW armour. This control-oriented model simulates the thermal response of ITER FW to slow changes in plasma equilibrium and energy, which during ITER operation will be monitored by the real-time wide angle infrared camera system. This allows computationally efficient runs for rapid controller performance assessment but can also assist operation scenario design by pre-empting potential heat load issues. FWHLC is designed to react to measured and predicted FW temperatures overcoming predesigned limits with real-time variations of the plasma shape or auxiliary power references, aiming to reduce thermal loads before a premature plasma termination is required to protect the FW. The new scheme is tested in closed loop simulations, where perturbations to nominal ITER low current scenarios are introduced in the wall thermal model to trigger the response of FWHLC, supporting the effectiveness of the proposed policy.

Exploring waveforms with non-GR deviations for extreme mass-ratio inspirals

The fundamental process of detecting and examining the polarization modes of gravitational waves plays a pivotal role in enhancing our grasp on the precise mechanisms behind their generation. A thorough investigation is essential for delving deeper into the essence of gravitational waves and rigorously evaluating and validating the range of modified gravity theories. In this line of interest, a general description of black holes in theories beyond general relativity can serve a meaningful purpose where distinct deviation parameters can be mapped to solutions representing distinct theories. Employing a refined version of the deformed Kerr geometry, which is free from pathological behaviours such as unphysical divergences in the metric, we explore an extreme mass-ratio inspiral system, wherein a stellar-mass object perturbs a supermassive black hole. We compute the effects of deformation parameters on the rate of change of orbital energy and angular momentum, orbital evolution and phase dynamics with leading order post-Newtonian corrections. With the waveform analysis, we assess the plausibility of detecting deviations from general relativity through observations facilitated by the Laser Interferometer Space Antenna (LISA), simultaneously constraining the extent of these deviations. Therefore, this analysis provides an understanding while highlighting the essential role of observations in advancing gravitational phenomena beyond general relativity.

Optimization study of methylene blue dye adsorption on Chamaerops humilis fibers biosorption using a central composite design

This research explores the effectiveness of Chamaerops humilis (CH) fibers as a biosorbent for the adsorption of Methylene Blue (MB) dye from aqueous solutions. The fibers were characterized using X-ray diffraction (XRD), Fourier-transform infrared spectroscopy (FTIR). To optimize the dye removal process, a Design of Experiments methodology, specifically Central Composite Design (CCD), was applied. Factors such as solution pH, adsorbent dosage, contact time, and temperature were varied. The CCD analysis identified the optimal conditions for maximum removal efficiency (99.87 %) of a 10 mg/L MB solution, which were: 1.06 g/L of CH fiber dosage, pH 9.6, and a contact time of 60 min. The adsorption process aligned well with a pseudo-second-order kinetic model, and the maximum adsorption capacity of CH fibers was determined to be 9.422 mg/g. Thermodynamic parameters, including Gibbs free energy (ΔG°), enthalpy (ΔH°), and entropy (ΔS°) changes, were calculated, confirming that the adsorption is spontaneous and endothermic. The study highlights the potential of Chamaerops humilis fibers as an efficient and eco-friendly adsorbent for MB dye removal, offering a sustainable and cost-effective solution for wastewater treatment, particularly in industrial effluent management.

Theoretical investigations on exploring Si-based heterostructures with cubic and ground-state perovskites

First principles calculations in the framework of density functional theory (DFT) are performed to exploit replaceable perovskite oxides against the instability of traditional cubic SrTiO3 grown on silicon substrate. In this work, we consider more thermostable CaTiO3 and CaZrO3 with cubic and ground-state phase as the candidates to perform the gate dielectric. After the calibration of total energy and lattice transformation of ground-state perovskites to match with Si substrate, three categories of 2 × 2 heterostructures have been constructed and investigated through the geometrical change, atom displacement around interfacial layer, total energy and electronic structure change, under the variations on perovskite species, the concentration of interfacial layer and the thickness of perovskite film. And the results demonstrate that the category with half a monolayer of Ca/Sr atoms in interfacial layer and two unit-cell perovskite thicknesses show the type-I band alignment through their band alignment. Among this category, the heterostructure with Pnma CaZrO3 shows semiconductivity and excellent electrical property with larger band offset for the candidate of gate dielectric. This work provides a creative perspective to expand the perovskite diversity for the booming growth of integrated circuit technology.

High-resolution Imaging Spectroscopy of a Tiny Sigmoidal Minifilament Eruption

Minifilament eruptions producing small jets and microflares have mostly been studied based on coronal observations at extreme-ultraviolet and X-ray wavelengths. This study presents chromospheric plasma diagnostics of a quiet-Sun minifilament of size ∼ 2″ × 5″ with a sigmoidal shape and an associated microflare observed on 2021 August 7 17:00 UT using high temporal and spatial resolution spectroscopy from the Fast Imaging Solar Spectrograph (FISS) and high-resolution magnetograms from the Near InfraRed Imaging Spectropolarimeter (NIRIS) installed on the 1.6 m Goode Solar Telescope at Big Bear Solar Observatory. Using FISS Hα and Ca ii 8542 Å line spectra at the time of the minifilament activation we determined a temperature of 8600 K and a nonthermal speed of 7.9 km s−1. During the eruption, the minifilament was no longer visible in the Ca ii 8542 Å line, and only the Hα line spectra were used to find the temperature of the minifilament, which reached 1.2 × 104 K and decreased afterward. We estimated thermal energy of 3.6 × 1024 erg from the maximum temperature and kinetic energy of 2.6 × 1024 erg from the rising speed (18 km s−1) of the minifilament. From the NIRIS magnetograms we found small-scale flux emergence and cancellation coincident with the minifilament eruption, and the magnetic energy change across the conjugate footpoints reaches 7.2 × 1025 erg. Such spectroscopic diagnostics of the chromospheric minifilament complement earlier studies of minifilament eruptions made using coronal images.

Triad photosensitizers based on iodo-aza-Bodipy and naphthalenediimides (NDI) with broadband absorption: Study of resonance energy transfer and electron transfer

Two organic photosensitizers based on resonance energy transfer (A-1 and A-2) are prepared. Naphthalenediimides was used as intramolecular energy donor and iodo-aza-Bodipy was used as intramolecular energy acceptor/spin converter. A-1(ε = 42800 at 618 nm and ε = 59600 at 674 nm) and A-2 (ε = 33300 at 514 nm and ε = 68300 at 674 nm) give the two strong absorption band and both of them show broadband absorption in visible region. The photophysical properties of the compounds were studied with steady state and time-resolved spectroscopy in detail. With steady state and time-resolved spectroscopy, we found that photoexcitation into the energy donor was followed by singlet energy transfer, then via the intersystem crossing (ISC) of the energy acceptor. By nanosecond time-resolved transient absorption spectroscopy and DFT calculation, triplet excited state is localized on the iodo-aza-Bodipy moiety. Quantum yield of singlet oxygen of A-1 and A-2 is 39.7% and 40.9 %, respectively. Based on fluorescence lifetime quenching, the efficiency of intramolecular energy transfer is estimated to be 15.9% and 27.7% for A-1 and A-2. And PET is responsible for the relatively low efficiency, which is identified by the calculation of kcs / kFRET and the Gibbs free energy change(△G0cs). A-1 and A-2 were used for singlet oxygen (1O2) mediated photooxidation of 1,5-dihydroxylnaphthalene and the photosensitizing ability are more efficient than the triplet photosensitizers with the mono-chromophore photosensitizer.

A multifaceted approach to investigate interactions of thifluzamide with haemoglobin

This study explores the interaction between the pesticide thifluzamide (TF) and haemoglobin (Hb) to understand potential structural changes that might affect Hb's function. Using a combination of UV–visible and fluorescence spectroscopy, circular dichroism (CD), molecular docking, molecular dynamics (MD) simulations, and electrochemical methods, we investigated these interactions in detail. Spectroscopy results indicated the formation of a stable TF-Hb complex, with a binding constant of 6.64 × 105 M−1 at 298 K and a 1:1 binding ratio. The stability of this complex was confirmed by a free energy change (∆G) of −34.491 kJ mol−1. CD spectroscopy was employed to confirm structural changes in Hb due to thifluzamide binding. Molecular docking studies revealed that TF interacts with specific amino acids in Hb, such as ALA, HIS, VAL, LYS, and LEU, with a binding energy of −25.10 kJ mol−1. MD simulations supported these findings by showing conformational changes in Hb upon TF binding, as indicated by RMSD and RMSF analyses. Electrochemical experiments further confirmed the interaction, evidenced by a consistent decrease in the TF peak in the presence of Hb. Overall, our findings shed light on how TF binds to Hb, causing structural changes that could potentially impact its normal function. This research enhances our understanding of the biochemical effects of TF on Hb, which could have significant implications for biological systems.

The Influence of Elite Race Walkers’ Year-Long Training on Changes in Total Energy and Energy Cost While Walking at Different Speeds

The aim of the study was to assess the influence of year-long training of race walkers on physiological cost and total energy center of mass (CoM). The assessment performed was based on indicating the differences between the resulting energy cost in a group of elite race walkers walking at technical, threshold, and racing speeds calculated by physiological and biomechanical methods before beginning and after finishing a year-long training cycle. The study involved 12 competitive race walkers who had achieved champion or international champion level. Their aerobic endurance was determined by means of a direct method, applying an incremental exercise test on the treadmill. The gait of the participants was recorded using the 3D Vicon analysis system. Changes in mechanical energy amounted to the value of the total external work of the muscles needed to accelerate and lift the center of mass during a normalized gait cycle. The highest influence on the total external work increase for increasing speeds of gait in both examinations was attributed to the changes in the kinetic energy resulting from the center of mass movement. A statistically significant decrease of the mean value of total external work for racing speed was observed in the second examination (p < 0.001). An approx. 8% decrease (NS) of EE energy cost, standardized by body mass and distance covered, was found between the first and second examinations. The energy cost and total external work were significantly differentiated by the walkers’ gait speeds (p < 0.05–0.001). The energy cost significantly differed from the total external work at p < 0.001.

Emergency Vehicle Classification Using Combined Temporal and Spectral Audio Features with Machine Learning Algorithms

This study presents a novel approach to emergency vehicle classification that leverages a comprehensive set of informative audio features to distinguish between ambulance sirens, fire truck sirens, and traffic noise. A unique contribution lies in combining time domain features, including root mean square (RMS) and zero-crossing rate, to capture the temporal characteristics, like signal energy changes, with frequency domain features derived from short-time Fourier transform (STFT). These include spectral centroid, spectral bandwidth, and spectral roll-off, providing insights into the sound’s frequency content for differentiating siren patterns from traffic noise. Additionally, Mel-frequency cepstral coefficients (MFCCs) are incorporated to capture the human-like auditory perception of the spectral information. This combination captures both temporal and spectral characteristics of the audio signals, enhancing the model’s ability to discriminate between emergency vehicles and traffic noise compared to using features from a single domain. A significant contribution of this study is the integration of data augmentation techniques that replicate real-world conditions, including the Doppler effect and noise environment considerations. This study further investigates the effectiveness of different machine learning algorithms applied to the extracted features, performing a comparative analysis to determine the most effective classifier for this task. This analysis reveals that the support vector machine (SVM) achieves the highest accuracy of 99.5%, followed by random forest (RF) and k-nearest neighbors (KNNs) at 98.5%, while AdaBoost lags at 96.0% and long short-term memory (LSTM) has an accuracy of 93%. We also demonstrate the effectiveness of a stacked ensemble classifier, and utilizing these base learners achieves an accuracy of 99.5%. Furthermore, this study conducted leave-one-out cross-validation (LOOCV) to validate the results, with SVM and RF achieving accuracies of 98.5%, followed by KNN and AdaBoost, which are 97.0% and 90.5%. These findings indicate the superior performance of advanced ML techniques in emergency vehicle classification.

Systematic Survey Analysis of the Application of Artificial Intelligence Base Network on Grid Computing Techniques

A smart grid is a contemporary electrical system that supports two-way communication and utilizes the concept of demand response. In order to increase the smart grid's dependability and enhance the consistency, efficiency, and efficiency of the electrical supply, stability prediction is required. The true test for smart grid system designers and specialists will therefore be the increase of renewable energy. With the goal of integrating the electric utility infrastructure into the advanced communication era of today, both in terms of function and architecture, this program has achieved great strides toward modernizing and expanding it. In this study, researchers used the Systematic literature review method which identifies, evaluates and interprets all relevant research results related to certain research questions, certain topics, or phenomena of concern. The study review on how a smart grid applied different deep learning techniques and how renewable energy can be integrated into a system where grid control is essential for energy management. The article discusses the idea of a smart grid and how reliable it is when renewable energy sources are present. Globally, a change in electric energy is needed to reduce greenhouse gas emissions, prevent global warming, reduce pollution, and boost energy security.

Clean Energy and Long Run Dynamics of Output, Labor and Capital Stock: Evidence from China

Clean energy has sparked the importance of a sustainable environment and economic production in China. The concerns of climate and global warming can be solved with the adoption of clean energy. This study investigates the potential long-run connection amid economic production, labor, and capital stock with clean energy employing data from the years 1990-2020 in China. The combination of long-run estimates with Granger causalit678y has been employed. The observed output indicates that there is a long-run connection among these variables in an equilibrium sense. Also, changes in clean energy are significant in explaining changes in economic production. The outputs of the causality test corroborate that clean energy is causing economic production. The estimated elasticity of clean energy with respect to production is statistically significant in the long run. The findings imply that the development of new energy technologies for clean energy should be incorporated into the energy mix to balance the supply-demand gap.

A Systematic Survey on the Application of Artificial Intelligence (ai) Baseline Networks on Grid Computing Techniques - Challenges, Novelty and Prospects

A smart grid is a contemporary electrical system that supports two-way communication and utilizes the concept of demand response. To increase the smart grid's dependability and enhance the consistency, efficiency, and efficiency of the electrical supply, stability prediction is required. The true test for smart grid system designers and specialists will therefore be the increase of renewable energy. To integrate the electric utility infrastructure into the advanced communication era of today, both in terms of function and architecture, this program has made great strides toward modernizing and expanding it. The study reviews how a smart grid applied different deep learning techniques and how renewable energy can be integrated into a system where grid control is essential for energy management. The article discusses the idea of a smart grid and how reliable it is when renewable energy sources are present. Globally, a change in electric energy is needed to reduce greenhouse gas emissions, prevent global warming, reduce pollution, and boost energy security.

ТЕРМОДИНАМИКАЛЫҚ ЖҮЙЕДЕГІ ФИЗИКАЛЫҚ ҮДЕРІСТЕРДІ ЗЕРТТЕУ ӘДІСІ

The article uses the thermodynamic method to study the effect of temperature on the Gibbs free energy, the determination of its coefficient and the dependence of the melting temperature of phases on pressure. Nerns's thermal theorem was revised by the method of quantum statistics, and it was discussed in detail and proved that isothermal processes occur without a change in entropy as the temperature approaches T→0, and that changes in free energy (∆G), enthalpy (∆H) are characterized by a tangent parallel to abscissa axis.

Rapid Iodination Kinetic Studies of o-Toluidine in Aqueous Medium: A Pharmacokinetic Insight from QSAR and Molecular Docking of its Iodo Product with Cytochrome P450

The kinetic data of uncatalyzed rapid iodination of o-toluidine using molecular iodine in aqueous medium was investigated by employing hydrodynamic voltammetry (HV) technique. The frequency factor, activation energy and entropy change accompanying the reaction were evaluated. The reaction followed second order kinetics that had a half-life of 90 s and specific reaction rate 888.87 M s–1 at 22.1 ºC. The iodo product was formed via the green route in the aqueous solvent. The physico-chemical characteristics, lipophilicity, water solubility and pharmacokinetic parameters were derived by QSAR analysis. The docking of the iodo product with cytochrome P450 exhibited steric and physiological complementarity of the ligand-protein interface through hydrogen bonding and pi-pi stacking interactions, indicating that the product exhibited metabolic activity was similar to the existing drugs.

The hierarchical energy landscape of edge dislocation glide in refractory high-entropy alloys

Refractory high-entropy alloys (RHEAs) are considered as potential candidates for high-temperature applications, with the glide resistance of edge dislocations being a crucial factor in determining the high-temperature strength. However, the solid-solution strengthening mechanism of edge dislocations in RHEAs is not fully understood. The existing Labusch-type models mainly focus on the long-range interaction of solute atoms with the dislocation stress field, while there is little attention paid to the short-range interaction in the dislocation core region. Here, we conduct carefully designed atomic simulations to decouple the long-range and short-range interactions in a typical RHEA, NbMoTaW. Furthermore, the total change in solute-dislocation interaction energy is decomposed, and a hierarchical energy landscape is revealed, demonstrating that the short-range interaction at the core region gains more importance in the solid-solution strengthening of edge dislocations in NbMoTaW. Then, we determine the Larkin length, which signifies the transition from size-dependent to size-independent dislocation behavior. The activation barrier extracted from the simulation with the dislocation length above the Larkin length is incorporated into the crystal plasticity model, and the high-temperature yield strength is well predicted by the strengthening from edge dislocations. Our work provides deep insight into the solid-solution strengthening mechanism in random solution solids, elucidating the importance of the local atomic configuration around the dislocation core.

Rational Design of ZnO/Sc2CF2 Heterostructure with Tunable Electronic Structure for Water Splitting: A First-Principles Study

Heterostructures are highly promising photocatalyst candidates for water splitting due to their advanced properties than those of pristine components. The ZnO/Sc2CF2 heterostructure was designed in this work, and its electronic structure was investigated to explore its potential for water splitting. The assessments of binding energy, phonon spectrum, ab initio molecular dynamics, and elastic constants provide strong evidence for its stability. The ZnO/Sc2CF2 heterostructure has an indirect band gap of 1.93 eV with a type-Ⅰ band alignment. The electronic structure can be modified with strain, leading to a transition in band alignment from type-Ⅰ to type-Ⅱ. The heterostructure is suitable for water splitting since its VBM and CBM stride over the redox potential. The energy barrier and built-in electric field, resulting from the charge transfer, facilitate the spatial separation of photogenerated carriers, enhancing their utilization efficiency for redox processes. The photogenerated carriers in the heterostructures with lattice compression greater than 6% follow the direct-Z transfer mechanism. The ZnO/Sc2CF2 heterostructure is confirmed with high photocatalytic activity by a Gibbs free energy change of HER, which is 0.89 eV and decreases to −0.52 eV under an 8% compressive strain. The heterostructure exhibits a remarkable enhancement in both absorption range and intensity, which can be further improved with strains. All these findings suggest that the ZnO/Sc2CF2 heterostructure is an appreciated catalyst for efficient photocatalytic water splitting.

Comparing Earthquake Cycles on Normal and Reverse Faults Based on Simulations With a Dynamic Elasto‐Plastic Model

AbstractShear stress levels on reverse faults are anticipated to be several times higher than on normal faults with the same pore pressure ratio. In addition, ruptures on normal faults release gravitational potential energy, whereas earthquakes on reverse faults expend work in uplifting rocks. In this study, I investigate the significance of these differences for earthquake cycles and I question whether the source of energy driving earthquakes is the same on reverse and normal faults. Based on the assumption that normal and reverse faults have the same background frictional properties and pore pressure states, I use numerical simulations with a two‐dimensional dynamic elastic‐plastic model to show that due to stress differences, earthquakes on reverse faults tend to occur less frequently, produce more coseismic slip and stress drop and involve higher slip rates than ruptures on normal faults with equivalent dimensions. The analysis also shows differences in the energy changes associated with earthquake cycles on reverse and normal faults. However, the earthquakes on both fault types result from abrupt release of elastic strain energy, which proceed and essentially drive variations in gravitational potential energy. Thus, ruptures on both normal and reverse faults are consistent with elastic rebound theory.

The Interaction Of Homodimer Styrylcyanine Dyes With Sodium Dodecyl Sulfate And Triton X-100.

Solubilization of the styrylcyanine dye Sbt ((E)-2-(4-(dimethylamino)styryl)-3-methylbenzo[d]thiazol-3-ium iodide) and its homodimers Dbt-5 and Dbt-10 in aqueous solution of sodium dodecyl sulfate and Triton X-100 has been studied by steady state and picosecond time-resolved fluorescence spectroscopy. At low concentration of sodium dodecyl sulfate in solution, between Sbt, Dbt-5 dyes molecules and surfactant ion pairs are formed followed by the formation non-luminescent H-aggregates. The nature of the interaction between molecules of dyes and surfactants has been revealed. The binding constants Ks of the dyes to the surfactants, free energy changes (ΔG0), the number of dye molecules (n) included in a single micelle and photophysical parameters have been determined. The degree of solubilization of dyes in micellar solution of Triton X-100 is higher as compared to sodium dodecyl sulfate and depends on the molecular weight and size of both dye molecules and micelles.

The mechanism of hydrogen generation from H2O splitting of Ben (n = 14–17) clusters based on density functional theory

The conventional method of producing hydrogen does not promote sustainable development and gravely damages the environment. Nevertheless, this paper studies investigate the connection between the magic numbers (4, 10, 17) and the reactions of Ben (n = 14–17) clusters splitting H2O to produce H2 as well as the reaction mechanism, solving the environmental pollution problem. This experiment reveals the mechanism of hydrogen generation from H2O splitting of Ben (n = 14–17) clusters using the PBE0 functional and the def2-TZVP basis, which is based on density functional theory. We have plotted the energy gap diagrams, interaction region indicator diagrams, and density of state diagrams of Ben (n = 14–17) clusters in order to explore the intermolecular interactions and energy changes that occur during the adsorption and desorption of water molecule and clusters. The findings demonstrate that the reactions of Ben (n = 14–17) clusters splitting H2O to produce H2 is releasing energy. The Ben (n = 14–17) clusters have the best hydrogen evolution efficiency when the number of atoms is near the magic number.