Search results for: characterization dynamics

Authors: Anuraj Singh

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The complex dynamics is explored in a prey predator system with multiple delays. The predator dynamics is governed by Leslie-Gower scheme. The existence of periodic solutions via Hopf bifurcation with respect to delay parameters is established. To substantiate analytical findings, numerical simulations are performed. The system shows rich dynamic behavior including chaos and limit cycles.

Keywords: chaos, Hopf bifurcation, stability, time delay

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Authors: Rilwan Kayode Apalowo, Dimitrios Chronopoulos

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An approach for identifying the geometric and material characteristics of layered composite structures through an inverse wave and finite element methodology is proposed. These characteristics are obtained through multi-frequency single shot measurements. However, it is established that the frequency regime of the measurements does not matter, meaning that both ultrasonic and structural dynamics frequency spectra can be employed. Taking advantage of a full FE (finite elements) description of the periodic composite, the scheme is able to account for arbitrarily complex structures. In order to demonstrate the robustness of the presented scheme, it is applied to a sandwich composite panel and results are compared with that of experimental characterization techniques. Excellent agreement is obtained with the experimental measurements.

Keywords: structural identification, non-destructive evaluation, finite elements, wave propagation, layered structures, ultrasound

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Authors: Ana Paula Gomes Nogueira, Pietro Tonolini, Andrea Bonfanti

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Automotive braking systems must convert kinetic into thermal energy by friction. Nowadays, the disc brake system is the most widespread configuration on the automotive market, which its specific configuration provides a very efficient heat dissipation. At the same time, both discs and pads wear out. Different wear mechanisms can act during the braking, which makes the understanding of the phenomenon essential for the strategies to be applied when an increased lifetime of the components is required. In this study, a specific characterization approach was conducted to analyze the worn surfaces of commercial pad friction materials and its conterface cast iron disc after dynobench tests. Scanning electronic microscope (SEM), confocal microscope, and focus ion beam microscope (FIB) were used as the main tools of the analysis, and they allowed imaging of the footprint of the different wear mechanisms presenting on the worn surfaces. Aspects such as the temperature and specific ingredients of the pad friction materials are discussed since they play an important role in the wear mechanisms.

Keywords: wear mechanism, surface characterization, brake tests, friction materials, disc brake

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Authors: Sofya Komarova, Frashia Ndungu, Alessia Gavazzoli, Roberta Mineo

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Modern society requires people to be flexible and to develop innovative solutions to unexpected situations. Creativity refers to the “interaction among aptitude, process, and the environment by which an individual or group produces a perceptible product that is both novel and useful as defined within a social context”. It allows humans to produce novel ideas, generate new solutions, and express themselves uniquely. Only a few scientific studies have examined group dynamics' influence on individuals' creativity. There exist some gaps in the research on creative thinking, such as the fact that collaborative effort frequently results in the enhanced production of new information and knowledge. Therefore, it is critical to evaluate creativity via social settings. The study aimed at exploring the group dynamics of young adults in small group settings and the influence of these dynamics on their creativity. The study included 30 participants aged 20 to 25 who were attending university after completing a bachelor's degree. The participants were divided into groups of three, in gender homogenous and heterogeneous groups. The groups’ creative task was tied to the Lego mosaic created for the Scintillae laboratory at the Reggio Children Foundation. Group dynamics were operationalized into patterns of behaviors classified into three major categories: 1) Social Interactions, 2) Play, and 3) Distraction. Data were collected through audio and video recording and observation. The qualitative data were converted into quantitative data using the observational coding system; then, they were analyzed, revealing correlations between behaviors using median points and averages. For each participant and group, the percentages of represented behavior signals were computed. The findings revealed a link between social interaction, creative thinking, and creative activities. Other findings revealed that the more intense the social interaction, the lower the amount of creativity demonstrated. This study bridges the research gap between group dynamics and creativity. The approach calls for further research on the relationship between creativity and social interaction.

Keywords: group dynamics, creative thinking, creative action, social interactions, group play

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Authors: Nadjette Belhamra, Abdelouahed Chala, Ibrahim Guasmi

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Titanium nitride coatings have been extensively used in industry, such as in cutting tools. TiN coating were deposited by chemical vapour deposition (CVD) on carbide insert at a temperature between 850°C and 1100°C, which often exceeds the hardening treatment temperature of the metals. The objective of this work is to realize, to characterize of TiN coating and to apply it in the turning of steel 42CrMo4 under lubrification. Various experimental techniques were employed for the microstructural characterization of the coatings, e. g., X-ray diffraction (XRD), scanning electron microscope (SEM) model JOEL JSM-5900 LV, equipped with energy dispersive X-ray (EDX). The results show that TiN-coated demonstrate a good wear resistance.

Keywords: hard coating TiN, carbide inserts, machining, turning, wear

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Authors: M. Dehestani, M. Ghasemi-Kooch

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In this work, adsorption of chlorophylls a and b pigments in aqueous solution on the inner and outer surfaces of single-walled carbon nanotube (SWCNT) has been studied using molecular dynamics simulation. The linear interaction energy algorithm has been used to calculate the binding free energy. The results show that the adsorption of two pigments is fine on the both positions. Although there is the close similarity between these two pigments, their interaction with the nanotube is different. This result is useful to separate these pigments from one another. According to interaction energy between the pigments and carbon nanotube, interaction between these pigments-SWCNT on the inner surface is stronger than the outer surface. The interaction of SWCNT with chlorophylls phytol tail is stronger than the interaction of SWCNT with porphyrin ring of chlorophylls.

Keywords: adsorption, chlorophyll, interaction, molecular dynamics simulation, nanotube

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Authors: M. Zemouli, K. Amara, M. Elkeurti, Y. Benallou

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We present a theoretical study of the structural, elastic and thermodynamic properties of the zinc-blende AlBi for a wide temperature range. The simulation calculation is performed in the framework of the molecular dynamics method using the three-body Tersoff potential which reproduces provide, with reasonable accuracy, the lattice constants and elastic constants. Our results for the lattice constant, the bulk modulus and cohesive energy are in good agreement with other theoretical available works. Other thermodynamic properties such as the specific heat and the lattice thermal expansion can also be predicted. In addition, this method allows us to check its ability to predict the phase transition of this compound. In particular, the transition pressure to the rock-salt phase is calculated and the results are compared with other available works.

Keywords: aluminium compounds, molecular dynamics simulations, interatomic potential, thermodynamic properties, structural phase transition

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Authors: G. T. Ntuli

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This paper critically examines the gender dynamics of a Zulu girl child in her religio-cultural context from the postcolonial feminist perspective. As one of the former colonized ethnic groups in the South African context, the Zulu tribe used to have particular and contextual religio-cultural ways of a girl’s upbringing. This included traditional and cultural norms that any member of the community could not infringe without serious repercussions from the community members. However, the postcolonial social position of a girl child within this community became ambiguous and unpredictable due to colonial changes that enhanced gender dynamics that propelled tribal communities into deeper patriarchal structures. In the empirical study conducted within the Zulu context, which investigated the retrieval of ubuntombi (virginity) as a Zulu cultural heritage, identity and sex education as a path to adulthood, it was found that a Zulu girl child’s social position is geared towards double oppression due to gender dynamics that she experiences in her lifetime. It is these gender dynamics that are examined in this paper from the postcolonial feminist perspective. These gender dynamics are at play from the birth of a girl child, developmental stage to puberty and marriage rituals. These rituals and religio-cultural practices are meant to shape and mold a ‘good woman’ in the Zulu cultural context but social gender inequality that elevates males over females propel women social status into life denying peripheral positions. Consequently, in the place of a ‘good woman’ in the communal view, an oppressed and dehumanized woman becomes the outcome of such gender dynamics, more often treated with contempt, despised and violated in many demeaning ways. These do not only leave women economically and socio-politically impoverished, but also having to face violence of all kinds such as domestic, emotional, sexual and gender-based violence that are increasingly becoming a scourge in some of the sub-Saharan African countries including South Africa. It is for this reason that this paper becomes significant, not only within the Zulu context where the research was conducted, but also in all the countries that practice and promote patriarchal tendencies in the name of religio-cultural practices. There is a need for a different outlook as to what it means to be a ‘good woman’ in the cultural context, because if the goodness of a woman is determined by life denying cultural practices, such practices need to be deconstructed and discarded.

Keywords: feminist, gender dynamics, postcolonial, religio-cultural, Zulu girl child

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Authors: Teewin Plangsrinont, Wasawat Nakkiew

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In this study, computational fluid dynamics (CFD) was utilized to simulate and predict the path of water from water soot blower through an ambient flow field in 300-megawatt tangentially burned pulverized coal boiler that utilizes a water soot blower as a cleaning device. To predict the position of the impact of water on the opposite side of the water soot blower under identical conditions, the nozzle size and water flow rate were fixed in this investigation. The simulation findings demonstrated a high degree of accuracy in predicting the direction of water flow to the boiler's water wall tube, which was validated by comparison to experimental data. Results show maximum deviation value of the water jet trajectory is 10.2 percent.

Keywords: computational fluid dynamics, tangentially fired boiler, thermal power plant, water soot blower

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Authors: O. Delage, H. Bencherif, T. Portafaix, A. Bourdier

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The main purpose of time series analysis is to learn about the dynamics behind some time ordered measurement data. Two approaches are used in the literature to get a better knowledge of the dynamics contained in observation data sequences. The first of these approaches concerns time series decomposition, which is an important analysis step allowing patterns and behaviors to be extracted as components providing insight into the mechanisms producing the time series. As in many cases, time series are short, noisy, and non-stationary. To provide components which are physically meaningful, methods such as Empirical Mode Decomposition (EMD), Empirical Wavelet Transform (EWT) or, more recently, Empirical Adaptive Wavelet Decomposition (EAWD) have been proposed. The second approach is to reconstruct the dynamics underlying the time series as a trajectory in state space by mapping a time series into a set of Rᵐ lag vectors by using the method of delays (MOD). Takens has proved that the trajectory obtained with the MOD technic is equivalent to the trajectory representing the dynamics behind the original time series. This work introduces the singular spectrum decomposition (SSD), which is a new adaptive method for decomposing non-linear and non-stationary time series in narrow-banded components. This method takes its origin from singular spectrum analysis (SSA), a nonparametric spectral estimation method used for the analysis and prediction of time series. As the first step of SSD is to constitute a trajectory matrix by embedding a one-dimensional time series into a set of lagged vectors, SSD can also be seen as a reconstruction method like MOD. We will first give a brief overview of the existing decomposition methods (EMD-EWT-EAWD). The SSD method will then be described in detail and applied to experimental time series of observations resulting from total columns of ozone measurements. The results obtained will be compared with those provided by the previously mentioned decomposition methods. We will also compare the reconstruction qualities of the observed dynamics obtained from the SSD and MOD methods.

Keywords: time series analysis, adaptive time series decomposition, wavelet, phase space reconstruction, singular spectrum analysis

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Authors: Nadeem A. Kizilbash

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The study aimed to compare the histopathological characterization of prostate cancer using the conventional and 2005 ISUP modified Gleason system. It employed samples from 40 prostate cancer patients employing resection, biopsies and RP. The majority of cases (95%) comprised adenocarcinoma of the prostate. The results showed that there is migration or upgrading of scores to higher values on using the 2005 ISUP modified Gleason system and an increase in a score of 7 in more than 45% of the cases.

Keywords: prostate cancer, conventional gleason grading, 2005 ISUP modified gleason system, histopathology

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Authors: J. Ivorra-Martinez, L. Quiles-Carrillo, J. Gomez-Caturla, T. Boronat, R. Balart

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The utilization of almond crop by-products to obtain PHBH-based composites was carried out by using an extrusion process followed by an injection to obtain test samples. To improve the properties of the resulting composite, the incorporation of OLA 8 as a coupling agent and plasticizer was additionally considered. A characterization process was carried out by the measurement of mechanical properties, thermal properties, surface morphology, and water absorption ability. The use of the almond residue allows obtaining composites based on PHBH with a higher environmental interest and lower cost.

Keywords: almond shell, PHBH, composites, compatibilization

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Authors: M. Dehestani, F. Kamali, M. Klantari Pour, L. Zeidabadi-Nejad

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Chemical bonding between polyethylene glycol (PEG) with pharmaceutical proteins called pegylation is one of the most effective methods of improving the pharmacological properties. The covalent attachment of polyethylene glycol (PEG) to proteins will increase their pharmacologic properties. For the formation of a combination of pegylated protein should first be activated PEG and connected to the protein. Interferons(IFNs) are a family of cytokines which show antiviral effects in front of the biological and are responsible for setting safety system. In this study, the nature and properties of the interaction between active positions of IFNs and polyethylene glycol have been investigated using molecular dynamics simulation. The main aspect of this theoretical work focuses on the achievement of valuable data on the reaction pathways of PEG-IFNs and the transition state energy. Our results provide a new perspective on the interactions, chemical properties and reaction pathways between IFNs and PEG.

Keywords: interaction, interferons, molecular dynamics simulation, polyethylene glycol

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Authors: Babak Eslami

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Bimodal and trimodal AFM have provided additional capabilities to scanning probe microscopy characterization techniques. These capabilities have specifically enhanced material characterization of surfaces and provided subsurface imaging in addition to conventional topography images. Bimodal and trimodal AFM, being different techniques of multifrequency AFM, are based on exciting the cantilever’s fundamental eigenmode with second and third eigenmodes simultaneously. Although higher eigenmodes provide a higher number of observables that can provide additional information about the sample, they cause experimental challenges. In this work, different experimental approaches for enhancing AFM images in multifrequency for different characterization goals are provided. The trade-offs between eigenmodes including the advantages and disadvantages of using each mode for different samples (ranging from stiff to soft matter) in both air and liquid environments are provided. Additionally, the advantage of performing conventional single tapping mode AFM with higher eigenmodes of the cantilever in order to reduce sample indentation is discussed. These analyses are performed on widely used polymers such as polystyrene, polymethyl methacrylate and air nanobubbles on different surfaces in both air and liquid.

Keywords: multifrequency, sensitivity, soft matter, polymer

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Authors: M. F. Haroun, T. A. Gulliver

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In this paper, an encryption algorithm is proposed for real-time image encryption. The scheme employs a dual chaotic generator based on a three dimensional (3D) discrete Lorenz attractor. Encryption is achieved using non-autonomous modulation where the data is injected into the dynamics of the master chaotic generator. The second generator is used to permute the dynamics of the master generator using the same approach. Since the data stream can be regarded as a random source, the resulting permutations of the generator dynamics greatly increase the security of the transmitted signal. In addition, a technique is proposed to mitigate the error propagation due to the finite precision arithmetic of digital hardware. In particular, truncation and rounding errors are eliminated by employing an integer representation of the data which can easily be implemented. The simple hardware architecture of the algorithm makes it suitable for secure real-time applications.

Keywords: chaotic systems, image encryption, non-autonomous modulation, FPGA

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Authors: Amit Keshav

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Waste bone, produced in large quantity (8-10 kg./day) from a slaughterhouse, could be a cheap (cost $0.20 per kg) substitute for commercial catalysts. In the present work, catalyst for esterification reaction was prepared from waste bone and characterized by various techniques. Bone was deoiled and then sulfonated. Fourier-transform infrared spectroscopy (FTIR) spectra of prepared catalyst predicted –OH vibration at 3416 and 1630 cm⁻¹, S-O stretching at 1124 cm⁻¹ and intense bands of hydroxypatite in a region between 500 and 700 cm⁻¹. X-ray diffraction (XRD) predicts peaks of hydroxyapatite, CaO, and tricalcium phosphate. Scanning electron microscope (SEM) was employed to reveal the presence of non-uniformity deposited fine particles on the catalyst surface that represents active acidic sites. The prepared catalyst was employed to study its performance on esterification reaction between acrylic acid and ethanol in a molar ratio of 1:1 at a set temperature of 60 °C. Results show an equilibrium conversion of 49% which is matched to the commercial catalysts employed in literature. Thus waste bone could be a good catalyst for acrylic acid removal from waste industrial streams via the process of esterification.Keywords— Heterogeneous catalyst, characterization, esterification, equilibrium conversion

Keywords: heterogeneous catalyst, characterization, esterification, equilibrium conversion

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Authors: Walid Tawfik

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The interaction of intense short nano- and picosecond laser pulses with plasma leads to reach variety of important applications, including time-resolved laser induced breakdown spectroscopy (LIBS), soft x-ray lasers, and laser-driven accelerators. The progress in generating of femtosecond down to sub-10 fs optical pulses has opened a door for scientists with an essential tool in many ultrafast phenomena, such as femto-chemistry, high field physics, and high harmonic generation (HHG). The advent of high-energy laser pulses with durations of few optical cycles provided scientists with very high electric fields, and produce coherent intense UV to NIR radiation with high energy which allows for the investigation of ultrafast molecular dynamics with femtosecond resolution. In this work, we could experimentally achieve the generation of a two-octave-wide supercontinuum ultrafast pulses extending from ultraviolet at 3.5 eV to the near-infrared at 1.3 eV in neon-filled capillary fiber. These pulses are created due to nonlinear self-phase modulation (SPM) in neon as a nonlinear medium. The measurements of the generated pulses were performed using spectral phase interferometry for direct electric-field reconstruction. A full characterization of the output pulses was studied. The output pulse characterization includes the pulse width, the beam profile, and the spectral bandwidth. Under optimization conditions, the reconstructed pulse intensity autocorrelation function was exposed for the shorts possible pulse duration to achieve transform-limited pulses with energies up to 600µJ. Furthermore, the effect of variation of neon pressure on the pulse-width was studied. The nonlinear SPM found to be increased with the neon pressure. The obtained results may give an opportunity to monitor and control ultrafast transit interaction in femtosecond chemistry.

Keywords: femtosecond laser, ultrafast, supercontinuum, ultra-broadband

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Authors: Regina Streltsov

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The Archipelago of the Azores in the NE Atlantic is a hot spot of marine biodiversity, both pelagic and demersal. Epinephelus marginatus is a solitary species commonly observed in these waters, with distinct territorial/residential behaviors from their post- larva and juvenile stages to the adult phase. Being commercially high valued species, about 13% of all groupers (Family Epinephelidae) face an increasing pressure that has produced known impacts in both the abundance and distribution of this group of fishes. Epinephelus marginatus is currently assessed by the IUCN as a vulnerable species. Dusky gropers inhabit rocky bottoms from shallow waters down to 200 m. Juveniles are usually found in shallow shoreline waters. Population dynamics of juveniles can lead to a better understanding of the competition for resources and predation and further conservation measures that must be taken upon dusky groupers. This study is carried out in rocky reefs from two sheltered bays on the south and north coast of the island in two different spots with four sampling sites in total. Using Transects individuals are counted at the peak of high tide and all abiotic factors are recorded. Our goal is to complete a statistically significant number of observations in order to detail these populations and to better understand their dynamics and dimension.

Keywords: Azores, dusky groupers, Epinephelus marginatus, population dynamics

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Authors: M. Hadji, N. Chiker, Y. Hadji, A. Haddad

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In this paper, we report for the first time on the synthesis and characterization of novel MAX phases (Ti3SiC2, Ti2AlC) reinforced Ni-matrix and Ti2AlC reinforced Al-matrix. The stability of MAX phases in Al-matrix and Ni-matrix at a temperature of 985°C has been investigated. All the composites were cold pressed and sintered at a temperature of 985°C for 20min in H2 environment, except (Ni/Ti3SiC2) who was sintered at 1100°C for 1h.Microstructure analysis by scanning electron microscopy and phase analysis by X-Ray diffraction confirmed that there was minimal interfacial reaction between MAX particles and Ni, thus Al/MAX samples shown that MAX phases was totally decomposed at 985°C.The Addition of MAX enhanced the Al-matrix and Ni-matrix.

Keywords: MAX phase, microstructures, composites, hardness, SEM

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Authors: Nisha Singh, Neeru Adlakha

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Calcium signalling is one of the most important intracellular signalling mechanisms. A lot of approaches and investigators have been made in the study of calcium signalling in various cells to understand its mechanisms over recent decades. However, most of existing investigators have mainly focussed on the study of calcium signalling in various cells without paying attention to the dependence of calcium signalling on other chemical ions like inositol-1; 4; 5 triphosphate ions, etc. Some models for the independent study of calcium signalling and inositol-1; 4; 5 triphosphate signalling in various cells are present but very little attention has been paid by the researchers to study the interdependence of these two signalling processes in a cell. In this paper, we propose a coupled mathematical model to understand the interdependence of inositol-1; 4; 5 triphosphate dynamics and calcium dynamics in a myocyte cell. Such studies will provide the deeper understanding of various factors involved in calcium signalling in myocytes, which may be of great use to biomedical scientists for various medical applications.

Keywords: calcium signalling, coupling, finite difference method, inositol 1, 4, 5-triphosphate

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Authors: Shahriar Ghammamy, Maryam Gholipoor

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Metronidazole nano -powders with the average mean particle size around 90 nm were synthesized by high-energy milling using a planetary ball mill is provided. The Scattering factors, milling of time,the ball size and ball to powder ratio on the material properties powder by the Ray diffraction (XRD) study, scanning electron microscopy (SEM), IR. It has been observed that the density of nano-sized grinding balls as ball to powder ratio depends. Using the dispersion factor, the density Can be reduced below the initial particle size was achieved.

Keywords: metronidazole, ball-milling, nanoparticles, characterization, XRD diffraction

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Authors: Mahmoud H. Abu Elella, Riham R. Mohamed, Magdy W. Sabaa

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Firstly, synthesis of N-Quaternized Chitosan (NQC), then it was proven by FTIR and 1H-NMR analysis. The degree of quaternization(DQ 35% ) was determined by equation. Secondly, synthesis of cross-linked hydrogels composed of NQC and poly (vinyl alcohol) (PVA) in different weight ratios in presence of glutaraldehyde (GA) as cross-linking agent. Characterization of the prepared hydrogels was done using FTIR, SEM, XRD,and TGA. Swellability in simulated body fluid (SBF) solutions applied on NQC / PVA hydrogels and swelling rate(Wt%) and metal ions uptake was done on it.

Keywords: hydrogel, metal ions uptake, N-quaternized chitosan, poly (vinyl alcohol), swellability

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Authors: Sumit Sharma, Rakesh Chandra, Pramod Kumar, Navin Kumar

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Molecular dynamics (MD) simulation has been used to study the effect of carbon nanofiber (CNF) volume fraction (Vf) and aspect ratio (l/d) on mechanical properties of CNF reinforced polypropylene (PP) composites. Materials Studio 5.5 has been used as a tool for finding the modulus and damping in composites. CNF composition in PP was varied by volume from 0 to 16%. Aspect ratio of CNF was varied from l/d=5 to l/d=100. To the best of the knowledge of the authors, till date there is no study, either experimental or analytical, which predict damping for CNF-PP composites at the nanoscale. Hence, this will be a valuable addition in the area of nanocomposites. Results show that with only 2% addition by volume of CNF in PP, E11 increases 748%. Increase in E22 is very less in comparison to the increase in E11. With increase in CNF aspect ratio (l/d) till l/d=60, the longitudinal loss factor (η11) decreases rapidly. Results of this study have been compared with those available in literature.

Keywords: carbon nanofiber, elasticity, mechanical properties, molecular dynamics

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Authors: Vigen Arakelian

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This paper deals with the study of devices for displacement of the mould base of blow-molding machines. The displacement of the mould in the studied case is carried out by a linear actuator, which ensures the descent of the mould base and by extension springs, which return the letter in the initial position. The aim of this paper is to study the inverse dynamics of the device for displacement of the mould base of blow-molding machines and to determine its optimum parameters for higher rate of production. In the other words, it is necessary to solve the inverse dynamic problem to find the equation of motion linking applied forces with displacements. This makes it possible to determine the stiffness coefficient of the spring to turn the mold base back to the initial position for a given time. The obtained results are illustrated by a numerical example. It is shown that applying a spring with stiffness returns the mould base of the blow molding machine into the initial position in 0.1 sec.

Keywords: design, mechanisms, dynamics, blow-molding machines

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Authors: Pranav Gunhal., Krish Jhurani

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This study tackles the significant computational challenge of predicting excited state dynamics in organic photovoltaic (OPV) materials—a pivotal factor in the performance of solar energy solutions. Time-dependent density functional theory (TDDFT), though effective, is computationally prohibitive for larger and more complex molecules. As a solution, the research explores the application of transformer neural networks, a type of artificial intelligence (AI) model known for its superior performance in natural language processing, to predict excited state dynamics in OPV materials. The methodology involves a two-fold process. First, the transformer model is trained on an extensive dataset comprising over 10,000 TDDFT calculations of excited state dynamics from a diverse set of OPV materials. Each training example includes a molecular structure and the corresponding TDDFT-calculated excited state lifetimes and key electronic transitions. Second, the trained model is tested on a separate set of molecules, and its predictions are rigorously compared to independent TDDFT calculations. The results indicate a remarkable degree of predictive accuracy. Specifically, for a test set of 1,000 OPV materials, the transformer model predicted excited state lifetimes with a mean absolute error of 0.15 picoseconds, a negligible deviation from TDDFT-calculated values. The model also correctly identified key electronic transitions contributing to the excited state dynamics in 92% of the test cases, signifying a substantial concordance with the results obtained via conventional quantum chemistry calculations. The practical integration of the transformer model with existing quantum chemistry software was also realized, demonstrating its potential as a powerful tool in the arsenal of materials scientists and chemists. The implementation of this AI model is estimated to reduce the computational cost of predicting excited state dynamics by two orders of magnitude compared to conventional TDDFT calculations. The successful utilization of transformer neural networks to accurately predict excited state dynamics provides an efficient computational pathway for the accelerated discovery and design of new OPV materials, potentially catalyzing advancements in the realm of sustainable energy solutions.

Keywords: transformer neural networks, organic photovoltaic materials, excited state dynamics, time-dependent density functional theory, predictive modeling

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Authors: Kianoosh Ahadi, Mustafa Ergil

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In this study, the event of vibrations caused by vortexes and the distribution of induced hydrodynamic forces due to vortexes on the sliding gate valves has been investigated. For this reason, a sliding valve with the help of computational fluid dynamics (CFD) software was simulated in two-dimensional )2D(, where the flow and turbulence equations were solved for three different valve openings (full, half, and 16.7 %) models. The variety of vortexes formed within the vicinity of the valve structure was investigated based on time where the trend of fluctuations and their occurrence regions have been detected. From the gathered solution dataset of the numerical simulations, the pressure coefficient (CP), the lift force coefficient (CL), the drag force coefficient (CD), and the momentum coefficient due to hydrodynamic forces (CM) were examined, and relevant figures were generated were from these results, the vortex-induced vibrations were analyzed.

Keywords: induced vibrations, computational fluid dynamics, sliding gate valves, vortexes

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Authors: Ariesny Vera, Rodrigo Montecinos

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The rare-earth elements (REEs) or rare-earth metals (REMs), correspond to seventeen chemical elements composed by the fifteen lanthanoids, as well as scandium and yttrium. Lanthanoids corresponds to lanthanum and the f-block elements, from cerium to lutetium. Scandium and yttrium are considered rare-earth elements because they have ionic radii similar to the lighter f-block elements. These elements were called rare earths because they are simply more difficult to extract and separate individually than the most metals and, generally, they do not accumulate in minerals, they are rarely found in easily mined ores and are often unfavorably distributed in common ores/minerals. REEs show unique chemical and physical properties, in comparison to the other metals in the periodic table. Nowadays, these physicochemical properties are utilized in a wide range of synthetic, catalytic, electronic, medicinal, and military applications. Because of their applications, the global demand for rare earth metals is becoming progressively more important in the transition to a self-sustaining society and greener economy. However, due to the difficult separation between lanthanoid ions, the high cost and pollution of these processes, the scientists search the development of a method that combines selectivity and quantitative separation of lanthanoids from the leaching liquor, while being more economical and environmentally friendly processes. This motivation has favored the design and development of more efficient and environmentally friendly cation extractors with the incorporation of compounds as ionic liquids, membrane inclusion polymers (PIM) and supramolecular systems. Supramolecular chemistry focuses on the development of host-guest systems, in which a host molecule can recognize and bind a certain guest molecule or ion. Normally, the formation of a host-guest complex involves non-covalent interactions Additionally, host-guest interactions can be influenced among others effects by the structural nature of host and guests. The different macrocyclic hosts for lanthanoid species that have been studied are crown ethers, cyclodextrins, cucurbituryls, calixarenes and pillararenes.Among all the factors that can influence and affect lanthanoid (III) coordination, perhaps the most basic of them is the systematic control using macrocyclic substituents that promote a selective coordination. In this sense, macrocycles pillar[n]arenes (P[n]As) present a relatively easy functionalization and they have more π-rich cavity than other host molecules. This gives to P[n]As a negative electrostatic potential in the cavity which would be responsible for the selectivity of these compounds towards cations. Furthermore, the cavity size, the linker, and the functional groups of the polar headgroups could be modified in order to control the association of lanthanoid cations. In this sense, different P[n]As systems, specifically derivatives of the pentamer P[5]A functionalized with amide, amine, phosphate and sulfate derivatives, have been designed in terms of experimental synthesis and molecular dynamics, and the interaction between these P[5]As and some lanthanoid ions such as La³+, Eu³+ and Lu³+ has been studied by physicochemical characterization by 1H-NMR, ITC and fluorescence in the case of Eu³+ systems. The molecular dynamics study of these systems was developed in hexane as solvent, also taking into account the lanthanoid ions mentioned above, and the respective comparison studies between the different ions.

Keywords: lanthanoids, macrocycles, pillar[n]arenes, rare-earth metal extraction, supramolecular chemistry, supramolecular complexes.

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Authors: Marianna Ciaccia, Gennaro Agrimi, Isabella Pisano, Maurizio Bettiga, Silvia Rapacioli, Giulia Mensa, Monica Marzagalli

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Objective: Untargeted metabolomic analysis of extracellular metabolites is a powerful approach that focuses on comprehensively profiling in the extracellular space. In this study, we applied extracellular metabolomic analysis to investigate the metabolism of two probiotic microorganisms with health benefits that extend far beyond the digestive tract and the immune system. Methods: Analytical techniques employed in extracellular metabolomic analysis encompass various technologies, including mass spectrometry (MS), which enables the identification of metabolites present in the fermentation media, as well as the comparison of metabolic profiles under different experimental conditions. Multivariate statistical analysis techniques like principal component analysis (PCA) or partial least squares-discriminant analysis (PLS-DA) play a crucial role in uncovering metabolic signatures and understanding the dynamics of metabolic networks. Results: Different types of supernatants from fermentation processes, such as dairy-free, not dairy-free media and media with no cells or pasteurized, were subjected to metabolite profiling, which contained a complex mixture of metabolites, including substrates, intermediates, and end-products. This profiling provided insights into the metabolic activity of the microorganisms. The integration of advanced software tools has facilitated the identification and characterization of metabolites in different fermentation conditions and microorganism strains. Conclusions: In conclusion, untargeted extracellular metabolomic analysis, combined with software tools, allowed the study of the metabolites consumed and produced during the fermentation processes of probiotic microorganisms. Ongoing advancements in data analysis methods will further enhance the application of extracellular metabolomic analysis in fermentation research, leading to improved bioproduction and the advancement of sustainable manufacturing processes.

Keywords: biotechnology, metabolomics, lactic bacteria, probiotics, postbiotics

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Authors: Myunggon Yoon, Jung-Ho Moon

Abstract:

In this paper, we present a transfer function representation of a general one-dimensional combustor. The input of the transfer function is a heat rate perturbation of a burner and the output is a flow velocity perturbation at the burner. This paper considers a general combustor model composed of multiple cans with different cross sectional areas, along with a non-zero flow rate.

Keywords: combustor, dynamics, thermoacoustics, transfer function

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Authors: Alpana Tiwari, N. K. Gaur

Abstract:

We have incorporated the translational rotational (TR) coupling effects in the framework of three body force shell model (TSM) to develop an extended TSM (ETSM). The dynamical matrix of ETSM has been applied to compute the phonon frequencies of orientationally disordered mixed crystal (ND4Br)x(KBr)1-x in (q00), (qq0) and (qqq) symmetry directions for compositions 0.10≤x≤0.50 at T=300K.These frequencies are plotted as a function of wave vector k. An unusual acoustic mode softening is found along symmetry directions (q00) and (qq0) as a result of translation-rotation coupling.

Keywords: orientational glass, phonons, TR-coupling, lattice dynamics

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