Average Local Energy Research Articles

Adsorption sites and interactions of pigments in molasses-based distillery effluent on starch-based composites: Ternary competitive adsorption and theoretical calculations

The pigment present in molasses-based distillery effluent constitutes a primary factor influencing its degradation. Adsorption is an effective approach to eliminate pigment from wastewater. In this study, a cationic cassava starch (CCS) magnetic composite (CCS@Fe3O4) was prepared and used as adsorbents for the removal of undesirable pigments. The adsorption behaviors of caffeic acid (CA), gallic acid (GA), and melanoidin (ME) on CCS@Fe3O4 in the wastewater were investigated using single and ternary competitive adsorption systems. The equilibrium adsorption capacities of CA, GA, and ME on CCS@Fe3O4 were 197.04, 195.55, and 623.97 mg/g at the optimized conditions (0.3 mg/mL CCS@Fe3O4 dosage, temperature of 38 °C, and pH of 7). The adsorption kinetic model showed that chemisorption accounted for most of the adsorption of CA, GA, and ME on CCS@Fe3O4. The adsorption mechanisms of pigments on CCS@Fe3O4 were explored at the molecular level through quantum chemical calculations. The electrostatic potentials (ESP), average local ionisation energy (ALIE), and Fukui indices calculation indicated that the quaternary ammonium group in CCS@Fe3O4 was more susceptible to electrophilic reactions. The CC and benzene rings in CA and GA, and the COO- in ME, represent sites of attack for quaternary ammonium during adsorption. Furthermore, the competitive adsorption results, adsorption energy, and electron transfer data demonstrated that the adsorption capacity of CCS@Fe3O4 for pigments followed the order ME>GA>CA. Overall, the competitive adsorption mechanisms of CA, GA, and ME on CCS@Fe3O4 were unveiled, with quantum chemical calculations offering crucial insights into the adsorption process.

Node Localization Method in Wireless Sensor Networks Using Combined Crow Search and the Weighted Centroid Method.

Node localization is critical for accessing diverse nodes that provide services in remote places. Single-anchor localization techniques suffer co-linearity, performing poorly. The reliable multiple anchor node selection method is computationally intensive and requires a lot of processing power and time to identify suitable anchor nodes. Node localization in wireless sensor networks (WSNs) is challenging due to the number and placement of anchors, as well as their communication capabilities. These senor nodes possess limited energy resources, which is a big concern in localization. In addition to convention optimization in WSNs, researchers have employed nature-inspired algorithms to localize unknown nodes in WSN. However, these methods take longer, require lots of processing power, and have higher localization error, with a greater number of beacon nodes and sensitivity to parameter selection affecting localization. This research employed a nature-inspired crow search algorithm (an improvement over other nature-inspired algorithms) for selecting the suitable number of anchor nodes from the population, reducing errors in localizing unknown nodes. Additionally, the weighted centroid method was proposed for identifying the exact location of an unknown node. This made the crow search weighted centroid localization (CS-WCL) algorithm a more trustworthy and efficient method for node localization in WSNs, with reduced average localization error (ALE) and energy consumption. CS-WCL outperformed WCL and distance vector (DV)-Hop, with a reduced ALE of 15% (from 32%) and varying communication radii from 20 m to 45 m. Also, the ALE against scalability was validated for CS-WCL against WCL and DV-Hop for a varying number of beacon nodes (from 3 to 2), reducing ALE to 2.59% (from 28.75%). Lastly, CS-WCL resulted in reduced energy consumption (from 120 mJ to 45 mJ) for varying network nodes from 30 to 300 against WCL and DV-Hop. Thus, CS-WCL outperformed other nature-inspired algorithms in node localization. These have been validated using MATLAB 2022b.

Synthesis of coplanar quaternary ammonium salts with excellent electrochemical properties based on an anthraquinone skeleton and their application in copper plating

Through-hole copper deposition technology for nano-micro hole printed circuit boards (PCBs) is of great importance in the electronic industry. Achieving efficient copper electrodeposition using trace amounts of plating additives is a very challenging problem. Here, four anthraquinone (AQS) quaternary ammonium salts have been synthesised based on anthraquinone yellow pigments. These four compounds were functionalised for the first time as promising levelers for through-hole copper electrodeposition. Electrochemical tests, theoretical calculations and Molecular dynamics simulation demonstrate that the AQS-Qnl compounds have the most excellent copper deposition inhibition and electrode adsorption capacity among the four compounds. TP value measurement, SEM, XRD tests confirmed that AQS-Qnl can actually have high through-hole filling and excellent levelling performance in practical PCB plating. Based on this, The levelling mechanism of AQS-Qnl leveler was analysed by using electrostatic potential, average local ionisation energy and polarisation rate and the mechanism of AQS-Qnl's interaction with PEG and SPS in practical plating was proposed using galvanostatic measurements.

The energy landscape governs ductility in disordered materials.

Based on their structure, non-crystalline phases can fail in a brittle or ductile fashion. However, the nature of the link between structure and propensity for ductility in disordered materials has remained elusive. Here, based on molecular dynamics simulations of colloidal gels and silica glasses, we investigate how the degree of structural disorder affects the fracture of disordered materials. As expected, we observe that structural disorder results in an increase in ductility. By applying the activation-relaxation technique (an open-ended saddle point search algorithm), we demonstrate that the propensity for ductility is controlled by the topography of the energy landscape. Interestingly, we observe a power-law relationship between the particle non-affine displacement upon fracture and the average local energy barrier. This reveals that the dynamics of the particles upon fracture is encoded in the static energy landscape, i.e., before any load is applied. This relationship is shown to apply to several classes of non-crystalline materials (oxide and metallic glasses, amorphous solid, and colloidal gels), which suggests that it may be a generic feature of disordered materials.

First Ionization Energy as the Asymptotic Limit of the Average Local Electron Energy.

The first vertical ionization energy of an atom or molecule is encoded in the rate of exponential decay of the exact natural orbitals. For natural orbitals represented in terms of Gaussian basis functions, this property does not hold even approximately. We show that it is nevertheless possible to deduce the first ionization energy from the long-range behavior of Gaussian-basis-set wave functions by evaluating the asymptotic limit of a quantity called the average local electron energy (ALEE), provided that the most diffuse functions of the basis set have a suitable shape and location. The ALEE method exposes subtle qualitative differences between seemingly analogous Gaussian basis sets and complements the extended Koopmans theorem by being robust in situations where the one-electron reduced density matrix is ill-conditioned.

Origin of the step structure of molecular exchange-correlation potentials.

The exact exchange-correlation potential of a stretched heteronuclear diatomic molecule exhibits a localized upshift in the region around the more electronegative atom; by this device the Kohn-Sham scheme ensures that the molecule dissociates into neutral atoms. Baerends and co-workers showed earlier that the upshift originates in the response part of the exchange-correlation potential. We describe a reliable numerical method for constructing the response potential of a given many-electron system and report accurate plots of this quantity. We also demonstrate that the step feature itself can be obtained directly from the interacting wavefunction of the system by computing the so-called average local electron energy. These findings illustrate in previously unavailable detail the mechanism of the formation of the upshift and the role played by static correlation in this process.

Effects of magnesium contents in ZnMgO ternary alloys grown by molecular beam epitaxy

Ternary alloys of ZnMgO samples with different magnesium contents have been grown by molecular beam epitaxy on the sapphire substrates. Room temperature photoluminescence energy of ZnMgO shifted as high as 3.677eV by increasing Mg contents corresponding to the higher Urbach average localization energy which indicates more randomness in the alloys with higher Mg contents. XRD results are also verified that the c-axis length decreases as the increasing Mg contents linking to the increased tensile stress produced by the Mg atoms. Raman spectra analyzed by the spatial correlation model to describe that the linewidth Γ is decreased but the correlation length L is increased as the increasing of Mg contents.

Nitrogen-related changes in exciton localization and dynamics in GaInNAs/GaAs quantum wells grown by metalorganic vapor phase epitaxy

In this work, we show the results of low-temperature photoluminescence (PL), time-resolved photoluminescence, and photoreflectance (PR) investigations, performed on a series of three Ga0.64In0.34As1−x N x /GaAs single quantum wells (SQW) grown by metalorganic vapor phase epitaxy with the nitrogen content of 0, 0.5, and 0.8 %. Comparing the PL and PR data, we show that at low excitation intensity and temperature, the radiative recombination occurs via localizing centers (LCs) in all samples. The excitation intensity-dependent PL measurements combined with theoretical modeling of hopping excitons in this system allow us to provide quantitative information on the disorder parameters describing population of LCs. It has been found that the average energy of LCs increases about two times and simultaneously the number of LCs increases about 10 and 20 times after the incorporation of 0.5 and 0.8 % of nitrogen, respectively. The value of average localization energy ɛ 0 determined for N-containing samples (~6–7 meV) is in the range typical for dilute nitride QWs grown by molecular beam epitaxy (MBE). On the other hand, the “effective” concentration of LCs seems to be higher than for GaInNAs/GaAs QW grown by MBE. The dramatic increase in localizing centers also affects the PL dynamics. Observed PL decay time dispersion is much stronger in GaInNAs SQW than in nitrogen-free SQW. The change in PL dynamic is very well reproduced by model of hopping excitons.

Average local ionization energy generalized to correlated wavefunctions.

The average local ionization energy function introduced by Politzer and co-workers [Can. J. Chem. 68, 1440 (1990)] as a descriptor of chemical reactivity has a limited utility because it is defined only for one-determinantal self-consistent-field methods such as the Hartree-Fock theory and the Kohn-Sham density-functional scheme. We reinterpret the negative of the average local ionization energy as the average total energy of an electron at a given point and, by rewriting this quantity in terms of reduced density matrices, arrive at its natural generalization to correlated wavefunctions. The generalized average local electron energy turns out to be the diagonal part of the coordinate representation of the generalized Fock operator divided by the electron density; it reduces to the original definition in terms of canonical orbitals and their eigenvalues for one-determinantal wavefunctions. The discussion is illustrated with calculations on selected atoms and molecules at various levels of theory.

The transition from dynamics to statics in the electron-spin-resonance spectra of impurity Mn2+ ions in strontium titanate

The electron-spin-resonance (ESR) spectra of SrTiO3:Mn single crystals have been investigated. Results unambiguously indicate that the impurity center formed by an Mn2+ ion has a dynamic nature. In the high temperature range (T > 100 K), ESR spectra of Mn2+ ions reveal cubic symmetry; the spectrum is found to broaden significantly with a decrease in temperature. Upon cooling to T < 10 K, low-symmetry centers of Mn2+ ions with a strong orientational dependence emerge in the spectra. Temperature evolution of the ESR spectrum can be described within the model of a dynamic off-center Mn2+ ion substituting for the Sr2+ ion, with a transition to the static regime at low temperatures with an average localization energy of ∼2.4 ± 0.4 meV for Mn2+ centers due to random deformations.

An APIT Algorithm Based on DV-HOP Multi-Hop

Aiming at misjudgment formed by PIT (Point-In-triangulation Test) and position failure formed by edge effect in APIT algorithm, this paper introduces a multi-hop mechanism of DV-HOP algorithm and presents an APIT algorithm of based on DV-HOP multi-hop mechanism (AHMH-APIT). The AHMH-APIT algorithm uses DV-HOP multi-hop to compensate edge effect and anchor circle intersection region to replace triangulation, and uses weighted method to calculate the regional centroid. The paper simulated the AHMH-APIT algorithm by Matlab .The simulation result shows that, in the case of nodes being randomly distributed, compared with the APIT, all nodes can be positioned. Even if the number of anchor nodes and the communication radius is relatively small, unknown nodes can be positioned. And then the AHMH-APIT algorithm reduces average localization error and energy cost of communication.

Band tail filling effect in MBE‐grown ternary MgZnO epitaxial layers with high Mg content

AbstractIn this work, the carrier localization effect is studied in molecular beam epitaxy grown MgZnO epitaxial layers. The photoluminescence (PL) investigation revealed the S ‐shaped PL peak position dependence on temperature. It is usually related to the carrier localization in randomly distributed potential field fluctuations. We have measured double blue‐shift of the PL peak position with increase of temperature for samples with higher (17–30%) Mg content in the alloys.The two blue‐shifts are attributed to double‐scale potential field fluctuations with different average localization energy. The scanning near optical field microscopy experiment proved the presence of less than 100 nm width Mg rich areas with enhanced PL intensity. The atomic force microscopy and energy dispersive X‐ray diffraction experiments revealed a close relation of structural and optical quality with the evaluated average carriers localization energy. (© 2013 WILEY‐VCH Verlag GmbH &amp; Co. KGaA, Weinheim)

Carrier localization in InN/InGaN multiple-quantum wells with high In-content

We study the carrier localization in InN/In0.9Ga0.1N multiple-quantum-wells (MQWs) and bulk InN by means of temperature-dependent photoluminescence and pump-probe measurements at 1.55 μm. The S-shaped thermal evolution of the emission energy of the InN film is attributed to carrier localization at structural defects with an average localization energy of ∼12 meV. Carrier localization is enhanced in the MQWs due to well/barrier thickness and ternary alloy composition fluctuations, leading to a localization energy above 35 meV and longer carrier relaxation time. As a result, the luminescence efficiency in the MQWs is improved by a factor of five over bulk InN.

Change Detection in Synthetic Aperture Radar Images based on Image Fusion and Fuzzy Clustering

This paper presents an unsupervised distribution-free change detection approach for synthetic aperture radar (SAR) images based on an image fusion strategy and a novel fuzzy clustering algorithm. The image fusion technique is introduced to generate a difference image by using complementary information from a mean-ratio image and a log-ratio image. In order to restrain the background information and enhance the information of changed regions in the fused difference image, wavelet fusion rules based on an average operator and minimum local area energy are chosen to fuse the wavelet coefficients for a low-frequency band and a high-frequency band, respectively. A reformulated fuzzy local-information C-means clustering algorithm is proposed for classifying changed and unchanged regions in the fused difference image. It incorporates the information about spatial context in a novel fuzzy way for the purpose of enhancing the changed information and of reducing the effect of speckle noise. Experiments on real SAR images show that the image fusion strategy integrates the advantages of the log-ratio operator and the mean-ratio operator and gains a better performance. The change detection results obtained by the improved fuzzy clustering algorithm exhibited lower error than its preexistences.

Measurement of the average local energy spread of electron beam via coherent harmonic generation

The local energy spread of electron beam is a very important parameter for high-gain free-electron lasers (FELs), especially the seeded FELs. Highly accurate measurement of the extremely small local energy spread is rather challenging. In this paper, a simple method to accurately measure the average local energy spread based on the coherent harmonic generation is proposed. A one-dimensional analytical estimation is given to show the principle of this method, and three-dimensional simulation codes have been used to verify the theory. This method has been demonstrated on the Shanghai deep ultraviolet FEL, and the results show that the average local energy spread is about only 1.2 keV at the exit of the 136 MeV linac, which agrees well with the numerical simulations.

Downscaling of fracture energy during brittle creep experiments

We present mode 1 brittle creep fracture experiments along fracture surfaces that contain strength heterogeneities. Our observations provide a link between smooth macroscopic time-dependent failure and intermittent microscopic stress-dependent processes. We find the large-scale response of slow-propagating subcritical cracks to be well described by an Arrhenius law that relates the fracture speed to the energy release rate. At the microscopic scale, high-resolution optical imaging of the transparent material used (PMMA) allows detailed description of the fracture front. This reveals a local competition between subcritical and critical propagation (pseudo stick-slip front advances) independently of loading rates. Moreover, we show that the local geometry of the crack front is self-affine and the local crack front velocity is power law distributed. We estimate the local fracture energy distribution by combining high-resolution measurements of the crack front geometry and an elastic line fracture model. We show that the average local fracture energy is significantly larger than the value derived from a macroscopic energy balance. This suggests that homogenization of the fracture energy is not straightforward and should be taken cautiously. Finally, we discuss the implications of our results in the context of fault mechanics.

Inequalities for the Local Energy of Random Ising Models

We derive a rigorous lower bound on the average local energy for the Ising model with quenched randomness. The result is that the lower bound is given by the average local energy calculated in the absence of all interactions other than the one under consideration. The only condition for this statement to hold is that the distribution function of the random interaction under consideration is symmetric. All other interactions can be arbitrarily distributed including non-random cases. A non-trivial fact is that any introduction of other interactions to the isolated case always leads to an increase of the average local energy, which is opposite to ferromagnetic systems where the Griffiths inequality holds. Another inequality is proved for asymmetrically distributed interactions. The probability for the thermal average of the local energy to be lower than that for the isolated case takes a maximum value on the Nishimori line as a function of the temperature. In this sense the system is most stable on the Nishimori line.

Exciton hopping and nonradiative decay in AlGaN epilayers

Monte Carlo simulation of phonon-assisted localized exciton hopping has been employed to describe the photoluminescence linewidth variation with temperature and to reveal band potential profile of ternary AlGaN epilayers with different carrier lifetimes. The lifetimes of 30 and 190 ps were experimentally determined in the layers with AlN buffers grown by conventional metal-organic chemical vapor deposition (MOCVD) and by migration-enhanced MOCVD (MEMOCVD™), respectively. The potential profile in AlGaN is shown to consist of double-scaled fluctuations. Exciton hopping in Al0.26Ga0.74N occurs within the random potential fluctuations (on the scale σ≈19meV) in isolated low-potential regions with the average localization energy dispersed on the scale Γ≈19meV. Such a pattern of band potential profile was found to be independent on the growth technique used for the deposition of their AlN buffer layers. This implies that the large difference in carrier lifetimes estimated in the AlGaN epilayers with the same Al content is caused by different densities of nonradiative recombination centers rather than by carrier localization in the potential fluctuations.

Monte Carlo simulation of the exciton hopping in quaternary AlInGaN

Phonon-assisted exciton hopping in quaternary AlInGaN was simulated by using a Monte Carlo procedure. Simulation results based on the conventional model are unable to simultaneously describe the S- and W-shaped temperature dependences of the photoluminescence band peak and line width, respectively. In particular, such simulation yielded a much narrower line than that experimentally observed. To quantitatively describe the “anomalous” temperature behavior of the emission line in the temperature range of 8–150 K, we propose a model based on exciton hopping in isolated In-rich clusters with a random distribution in average localization energy. Our results confirm the formation of In-rich clusters in an AlInGaN alloy with a roughness of the potential profile in the individual clusters of ≈16 meV and their distribution in average localization energy of ≈42 meV. (© 2003 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)

Thermal diffusion in molecular dynamics simulations of thin film diamond deposition

Molecular dynamics simulations of carbon atom depositions are used to investigate energy diffusion from the impact zone. A modified Stillinger–Weber potential models the carbon interactions for both sp2 and sp3 bonding. Simulations were performed on 50 eV carbon atom depositions onto the (111) surface of a 3.8×3.4×1.0 nm diamond slab containing 2816 atoms in 11 layers of 256 atoms each. The bottom layer was thermostated to 300 K. At every 100th simulation time step (27 fs), the average local kinetic energy, and hence local temperature, is calculated. To do this the substrate is divided into a set of 15 concentric hemispherical zones, each of thickness one atomic diameter (0.14 nm) and centered on the impact point. A 50-eV incident atom heats the local impact zone above 10 000 K. After the initial large transient (200 fs) the impact zone has cooled below 3000 K, then near 1000 K by 1 ps. Thereafter the temperature profile decays approximately as described by diffusion theory, perturbed by atomic scale fluctuations. A continuum model of classical energy transfer is provided by the traditional thermal diffusion equation. The results show that continuum diffusion theory describes well energy diffusion in low energy atomic deposition processes, at distance and time scales larger than 1.5 nm and 1-2 ps, beyond which the energy decays essentially exponentially.