Search results for: orbital interactions

Authors: N. Khelloul, N. Benhalima, A. Chouaih, F. Hamzaoui

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The monomer and dimer structures of the title molecule have been obtained from density functional theory (DFT) B3LYP method with 6-31G (d,p) as basis set calculations. The optimized geometrical parameters obtained by B3LYP/6-31G (d,p) method shows good agreement with experimental X-ray data. The polarizability and first order hyperpolarizabilty of the title molecule were calculated and interpreted. The intermolecular N–H•••O hydrogen bonds are discussed in dimer structure of the molecule. The vibrational wave numbers and their assignments were examined theoretically using the Gaussian 09 set of quantum chemistry codes. The predicted frontier molecular orbital energies at B3LYP/6-31G(d,p) method set show that charge transfer occurs within the molecule. The frontier molecular orbital calculations clearly show the inverse relationship of HOMO–LUMO gap with the total static hyperpolarizability. The results also show that 2-Chloro-N-(2-methylphenyl) benzamide 2 molecule may have nonlinear optical (NLO) comportment with non-zero values.

Keywords: DFT, HOMO, LUMO, NLO

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Authors: A. Didaoui, N. Benhalima, M. Elkeurti, A. Chouaih, F. Hamzaoui

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The monomer and dimer structures of the title molecule have been obtained from density functional theory (DFT) B3LYP method with 6-31G(d,p) as basis set calculations. The optimized geometrical parameters obtained by B3LYP/6-31G(d,p) method show good agreement with experimental X-ray data. The polarizability and first order hyperpolarizability of the title molecule were calculated and interpreted. The intermolecular N–H•••O hydrogen bonds are discussed in dimer structure of the molecule. The vibrational wave numbers and their assignments were examined theoretically using the Gaussian 03 set of quantum chemistry codes. The predicted frontier molecular orbital energies at B3LYP/6-31G(d,p) method set show that charge transfer occurs within the molecule. The frontier molecular orbital calculations clearly show the inverse relationship of HOMO–LUMO gap with the total static hyperpolarizability. The results also show that N-(2-Methylphenyl)-2-nitrobenzenesulfonamide molecule may have nonlinear optical (NLO) comportment with non-zero values.

Keywords: DFT, Gaussian 03, NLO, N-(2-Methylphenyl)-2-nitrobenzenesulfonamide, polarizability

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Authors: Elzbieta Babula, Juhyun Park

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Tversky and Kahneman’s cumulative prospect theory assumes symmetric probability cumulation with regard to the reference point within decision weights. Theoretically, this model should be invariant under the change of the direction of probability cumulation. In the present study, this phenomenon is being investigated by creating a reference model that allows verifying the parameter interactions in the cumulative prospect theory specifications. The simultaneous parametric fitting of utility and weighting functions is applied to binary choice data from the experiment. The results show that the flexibility of the probability weighting function is a crucial characteristic allowing to prevent parameter interactions while estimating cumulative prospect theory.

Keywords: binary choice experiment, cumulative prospect theory, decision weights, parameter interactions

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Authors: Mohanad Moustafa, Julia Sieberer, Rhys Davies

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Background: Orbital compartment syndrome (OCS) is a sight-threatening Ophthalmologic emergency caused by rapidly increasing intraorbital pressure. It is usually caused by a retrobulbar hemorrhage as a result of trauma. If not treated in a timely manner, permanent vision loss can occur. Lateral canthotomy and cantholysis are minor procedures that can be performed bedside with equipment available in the emergency department. The aim of the procedure is to release the attachments between the suspensory ligaments of the eye and the bony orbital wall, leading to a decrease in intraorbital pressure and preventing irreversible loss of vision. As most Ophthalmologists across the UK provide non-resident on-call service, this may lead to a delay in the treatment of OCS and stresses the need for Emergency medical staff to be able to provide this sight-saving procedure independently. Aim: To survey current training, experience, and confidence levels among Emergency Medicine doctors in performing emergency lateral canthotomy and to establish whether these variables change the following teaching from experienced ophthalmologists. RESULTS: Most EM registrars had little to no experience in performing lateral canthotomy and cantholysis. The majority of them showed a significant increase in their confidence to perform the procedure following ophthalmic-led teaching. The survey also showed that the registrars felt such training should be added to/part of the EM curriculum. Conclusion: The involvement of Ophthalmologists in the teaching of EM doctors to recognise and treat OCS independently may prevent delays in treatment and reduce the risk of permanent sight loss. This project showed potential in improving patient care and will lead to a National Survey of EM doctors across the UK.

Keywords: lateral canthotomy, retrobulbar hemorrhage, Ophthalmology, orbital compartment syndrome, sight loss, blindness

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Authors: Vilma Zydziunaite, Vaida Jurgile, Roman Balandiuk

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The concept of teacher leadership is related to professionals who are capable to influence the organisational culture and behavior. The study aim was to gain the understanding of how teachers experience leadership through educational interactions with students in a classroom. The aim of the research is to identify how teachers experience leadership in their everyday professional life through educational interactions with students in a classroom. The lifeworld research was performed in the study. Twenty-four teachers participated in qualitative research. Data was collected via semi-structured interviews and analysed by using phenomenological analysis. Findings highlight that teacher leadership through educational interactions with students in a classroom is implemented through the following aspects: contributing, being authentic and demarcating, being influential, empowering, respecting, ensuring equality, contributing, being acknowledged, experiencing resentment, and being condemned.

Keywords: teacher leadership, school, student, lifeworld research, phenomenology, professional experience

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Authors: Yi Sun, George Ed Rainger, Steve P. Watson

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Background: Beyond the classical roles in haemostasis and thrombosis, platelets are important in the initiation and development of various thrombo-inflammatory diseases. In atherosclerosis and deep vein thrombosis, for example, platelets bridge monocytes with endothelium and form heterotypic aggregates with monocytes in the circulation. This can alter monocyte phenotype by inducing their activation, stimulating adhesion and migration. These interactions involve cell surface receptor-ligand pairs on both cells. This list is likely incomplete as new interactions of importance to platelet biology are continuing to be discovered as illustrated by our discovery of PEAR-1 binding to FcεR1α. Results: We have developed a highly sensitive avidity-based assay to identify novel extracellular interactions among 126 recombinantly-expressed platelet cell surface and secreted proteins involved in platelet aggregation. In this study, we will use this method to identify novel platelet-monocyte interactions. We aim to identify ligands for orphan receptors and novel partners of well-known proteins. Identified interactions will be studied in preliminary functional assays to demonstrate relevance to the inflammatory processes supporting atherogenesis. Conclusions: Platelet-monocyte interactions are essential for the development of thromboinflammatory disease. Up until relatively recently, technologies only allow us to limit our studies on each individual protein interaction at a single time. These studies propose for the first time to study the cell surface platelet-monocyte interactions in a systematic large-scale approach using a reliable screening method we have developed. If successful, this will likely to identify previously unknown ligands for important receptors that will be investigated in details and also provide a list of novel interactions for the field. This should stimulate studies on developing alternative therapeutic strategies to treat vascular inflammatory disorders such as atherosclerosis, DVT and sepsis and other clinically important inflammatory conditions.

Keywords: membrane proteins, large-scale screening, platelets, recombinant expression

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Authors: Giulia Sarego, Lorenzo Olivieri, Andrea Valmorbida, Carlo Bettanini, Giacomo Colombatti, Marco Pertile, Enrico C. Lorenzini

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International guidelines recommend removing any artificial body in Low Earth Orbit (LEO) within 25 years from mission completion. Among disposal strategies, electrodynamic tethers appear to be a promising option for LEO, thanks to the limited storage mass and the minimum interface requirements to the host spacecraft. In particular, recent technological advances make it feasible to deorbit large objects with tether lengths of a few kilometers or less. To further investigate such an innovative passive system, the European Union is currently funding the project E.T.PACK – Electrodynamic Tether Technology for Passive Consumable-less Deorbit Kit in the framework of the H2020 Future Emerging Technologies (FET) Open program. The project focuses on the design of an end of life disposal kit for LEO satellites. This kit aims to deploy a taped tether that can be activated at the spacecraft end of life to perform autonomous deorbit within the international guidelines. In this paper, the orbital performance of the E.T.PACK deorbiting kit is compared to other disposal methods. Besides, the orbital decay prediction is parametrized as a function of spacecraft mass and tether system performance. Different values of length, width, and thickness of the tether will be evaluated for various scenarios (i.e., different initial orbital parameters). The results will be compared to other end-of-life disposal methods with similar allocated resources. The analysis of the more innovative system’s performance with the tape coated with a thermionic material, which has a low work-function (LWT), for which no active component for the cathode is required, will also be briefly discussed. The results show that the electrodynamic tether option can be a competitive and performant solution for satellite disposal compared to other deorbit technologies.

Keywords: deorbiting performance, H2020, spacecraft disposal, space electrodynamic tethers

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Authors: E. G. Zaki, M. A. Migahed, A. M. Al-Sabagh, E. A. Khamis

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Inhibition effect of four novel nonionic surfactants based on sulphonamide, of linear alkyl benzene sulphonic acid (LABS), was reacted with 1 mole triethylenetetramine, tetraethylenepentamine then Ethoxylation of amide X 65 type carbon steel in oil wells formation water under H2S environment was investigated by electrochemical measurements. Scanning electron microscopy (SEM) and energy dispersion X-ray (EDX) were used to characterize the steel surface. The results showed that these surfactants act as a corrosion inhibitor in and their inhibition efficiencies depend on the ethylene oxide content in the system. The obtained results showed that the percentage inhibition efficiency (η%) was increased by increasing the inhibitor concentration until the critical micelle concentration (CMC) reached The quantum chemistry calculations were carried out to study the molecular geometry and electronic structure of obtained derivatives. The energy gap between the highest occupied molecular orbital and lowest unoccupied molecular orbital has been calculated using the theoretical computations to reflect the chemical reactivity and kinetic stability of compounds.

Keywords: corrosion, surfactants, steel surface, quantum

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Authors: Fekadu L. Bayisa, Elvan Ceyhan, Todd D. Steury

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Interaction between individuals within the same species is an important component of population dynamics. An interaction can be either static (based on spatial overlap) or dynamic (based on movement interactions). Using GPS collar data, we can quantify both static and dynamic interactions between black bears. The goal of this work is to determine the level of black bear interactions using the 95% and 50% home ranges, as well as to model black bear spatial interactions, which could be attraction, avoidance/repulsion, or a lack of interaction at all, to gain new insights and improve our understanding of ecological processes. Recent methodological developments in home range estimation, inhomogeneous multitype/cross-type summary statistics, and envelope testing methods are explored to study the nature of black bear interactions. Our findings, in general, indicate that the black bears of one type in our data set tend to cluster around another type.

Keywords: autocorrelated kernel density estimator, cross-type summary function, inhomogeneous multitype Poisson process, kernel density estimator, minimum convex polygon, pointwise and global envelope tests

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Authors: Afef Badri

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The role of metaphor in creating the coherence and the cohesion of discourse in online interactive talk has almost received no attention. This paper intends to provide some theoretical reflections on metaphorical coherence as a jointly constructed process that evolves in online, face-to-face interactions. It suggests that the presence of a global conceptual structure in a conversation makes it conceptually cohesive. Yet, coherence remains a process largely determined by other variables (shared goals, communicative intentions, and framework of understanding). Metaphorical coherence created by these variables can be useful in detecting bias in media reporting.

Keywords: coherence, cohesion, face-to-face interactions, metaphor

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Authors: Surendra Mund

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At the beginning, the physical entity force was defined mathematically by Sir Isaac Newton in his Principia Mathematica as F ⃗=(dp ⃗)/dt in form of his second law of motion. Newton also defines his Universal law of Gravitational force exist in same outstanding book, but at the end of 20th century and beginning of 21st century, we have tried a lot to specify and unify four or five Fundamental forces or Interaction exist in universe, but we failed every time. Usually, Gravity creates problems in this unification every single time, but in my previous papers and presentations, I defined and derived Field and force equations for Gravitational like Interactions for each and every kind of central systems. This force is named as Variational Force by me, and this force is generated by variation in the scalar field density around the body. In this particular paper, at first, I am specifying which type of Interactions are Fundamental in Universal sense (or in all type of central systems or bodies predicted by my N-time Inflationary Model of Universe) and then unify them in Universal framework (defined and derived by me as Universal Mechanics in a separate paper) as well. This will also be valid in Universal dynamical sense which includes inflations and deflations of universe, central system relativity, Universal relativity, ϕ-ψ transformation and transformation of spin, physical perception principle, Generalized Fundamental Dynamical Law and many other important Generalized Principles of Generalized Quantum Mechanics (GQM) and Central System Theory (CST). So, In this article, at first, I am Generalizing some Fundamental Principles, and then Unifying Variational Forces (General form of Gravitation like Interactions) and Flow Generated Force (General form of EM like Interactions), and then Unify all Fundamental Forces by specifying Weak and Strong Interactions in form of more basic terms - Variational, Flow Generated and Transformational Interactions.

Keywords: Central System Force, Disturbance Force, Flow Generated Forces, Generalized Nuclear Force, Generalized Weak Interactions, Generalized EM-Like Interactions, Imbalance Force, Spin Generated Forces, Transformation Generated Force, Unified Force, Universal Mechanics, Uniform And Non-Uniform Variational Interactions, Variational Interactions

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Authors: Nurulhuda A. Manaf, Nor Najihah Zainal Abidin, Nur Amalina Jamaludin

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Coordinating service interactions are a vital part of developing distributed applications that are built up as networks of autonomous participants, e.g., software components, web services, online resources, involve a collaboration between a diverse number of participant services on different providers. The complexity in coordinating service interactions reflects how important the techniques and approaches require for designing and coordinating the interaction between participant services to ensure the overall goal of a collaboration between participant services is achieved. The objective of this research is to develop capability of steering a complex service interaction towards a desired outcome. Therefore, an efficient technique for modelling, generating, and verifying the coordination of service interactions is developed. The developed model describes service interactions using service choreographies approach and focusing on a declarative approach, advocating an Object Management Group (OMG) standard, Semantics of Business Vocabulary and Rules (SBVR). This model, namely, SBVR model for service choreographies focuses on a declarative deontic rule expressing both obligation and prohibition, which can be more useful in working with coordinating service interactions. The generated SBVR model is then be formulated and be transformed into Alloy model using Alloy Analyzer for verifying the generated SBVR model. The transformation of SBVR into Alloy allows to automatically generate the corresponding coordination of service interactions (service choreography), hence producing an immediate instance of execution that satisfies the constraints of the specification and verifies whether a specific request can be realised in the given choreography in the generated choreography.

Keywords: service choreography, service coordination, behavioural modelling, complex interactions, declarative specification, verification, model transformation, semantics of business vocabulary and rules, SBVR

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Authors: Hassan Youssef Mohamed

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In this paper, we show new wave equations, and by using the equations, we concluded that the strong force and the weak force are not fundamental, but they are quantum effects for electromagnetism. This result is different from the current scientific understanding about strong and weak interactions at all. So, we introduce three evidences for our theory. First, we prove the asymptotic freedom phenomenon in the strong force by using our model. Second, we derive the nuclear shell model as an approximation of our model. Third, we prove that the leptons do not participate in the strong interactions, and we prove the short ranges of weak and strong interactions. So, our model is consistent with the current understanding of physics. Finally, we introduce the electron-positron model as the basic ingredients for protons, neutrons, and all matters, so we can study all particles interactions and nuclear interaction as many-body problems of electrons and positrons. Also, we prove the violation of parity conservation in weak interaction as evidence of our theory in the weak interaction. Also, we calculate the average of the binding energy per nucleon.

Keywords: new wave equations, the strong force, the grand unification theory, hydrogen atom, weak force, the nuclear shell model, the asymptotic freedom, electron-positron model, the violation of parity conservation, the binding energy

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Authors: Amr Abdel Azim Ali, G. A. Elsheikh, Moutaz Hegazy

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This paper presents verification of a modeling and simulation for a Spacecraft (SC) attitude and orbit control system. Detailed formulation of coupled SC orbital and attitude equations of motion is performed in order to achieve accepted accuracy to meet the requirements of multitargets tracking and orbit correction complex modes. Correction of the target parameter based on the estimated state vector during shooting time to enhance pointing accuracy is considered. Time-optimal nonlinear feedback control technique was used in order to take full advantage of the maximum torques that the controller can deliver. This simulation provides options for visualizing SC trajectory and attitude in a 3D environment by including an interface with V-Realm Builder and VR Sink in Simulink/MATLAB. Verification data confirms the simulation results, ensuring that the model and the proposed control law can be used successfully for large and fast tracking and is robust enough to keep the pointing accuracy within the desired limits with considerable uncertainty in inertia and control torque.

Keywords: attitude and orbit control, time-optimal nonlinear feedback control, modeling and simulation, pointing accuracy, maximum torques

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Authors: Brian J. Graham, Ronald T. Raines

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The presence of a nearly vacant p orbital on boron endows boronic acids with unique abilities as a catalyst and ligand. An organocatalytic process has been developed for the conversion of biomass-derived sugars to 5-hydroxymethylfurfural, which is a platform chemical. Specifically, 2-carboxyphenylboronic acid (2-CPBA) has been shown to be an optimal catalyst for this process, promoting the desired transformation in the absence of metals. The attributes of 2-CPBA as a catalyst led to additional investigations of its structure and reactivity. 2-CPBA was found to exist as a cyclized benzoxaborolone adduct rather than a free carboxylic acid. This cyclization has profound consequences for the oxidative stability of the boronic acid. Stereoelectronic effects within the oxaborolone ring destabilize the oxidation transition state by reducing electron donation from the cyclic oxygen to the developing p orbital on boron. That leads to a 10,000-fold increase in oxidative stability while maintaining the normal reactivity of boronic acids toward diols (e.g., carbohydrates) and nucleophiles in proteins while also presenting numerous hydrogen-bond accepting and donating groups. Thus, benzoxaborolones are useful in catalysis, chemical biology, medicinal chemistry, and allied fields.

Keywords: bioisosteres, boronic acid, catalysis, oxidative stability, pharmacophore, stereoelectronic effects

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Authors: Martin Juckel

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Probably no other field of inorganic chemistry has undergone such a rapid development in the past two decades than the low oxidation state chemistry of main group elements. This rapid development has only been possible by the development of new bulky ligands. In case of our research group, super-bulky monodentate amido ligands and β-diketiminate ligands have been used to a great success. We first synthesized the unprecedented magnesium(I) dimer [ᴹᵉˢNacnacMg]₂ (ᴹᵉˢNacnac = [(ᴹᵉˢNCMe)₂CH]-; Mes = mesityl, which has since been used both as reducing agent and also for the synthesis of new metal-magnesium bonds. In case of the zinc bromide precursor [L*ZnBr] (L*=(N(Ar*)(SiPri₃); (Ar* = C₆H₂{C(H)Ph₂}₂Me-2,6,4, the reduction with [ᴹᵉˢNacnacMg]₂ led to such a metal-magnesium bond. This [L*ZnMg(ᴹᵉˢNacnac)] compound can be seen as an ‘inorganic Grignard reagent’, which can be used to transfer the metal fragment onto other functional groups or other metal centers; just like the conventional Grignard reagent. By simple addition of (TBoN)GeCl (TBoN = N(SiMe₃){B(DipNCH)₂) to the aforesaid compound, we were able to transfer the amido-zinc fragment to the Ge center of the germylene starting material and to synthesize the first example of a germanium(II)-zinc bond: [:Ge(TBoN)(ZnL*)]. While these reactions typically led to complex product mixture, [:Ge(TBoN)(ZnL*)] could be isolated as dark blue crystals in a good yield. This new compound shows interesting reactivity towards small molecules, especially dihydrogen gas. This is of special interest as dihydrogen is one of the more difficult small molecules to activate, due to its strong (BDE = 108 kcal/mol) and non-polar bond. In this context, the interaction between H₂ σ-bond with the tetrelylene p-Orbital (LUMO), with concomitant donation of the tetrelylene lone pair (HOMO) into the H₂ σ* orbital are responsible for the activation of dihydrogen gas. Accordingly, the narrower the HOMO-LUMO gap of tertelylene, the more reactivity towards H₂ it typically is. The aim of a narrow HOMO-LUMO gap was reached by transferring electropositive substituents respectively metal substituents with relatively low Pauling electronegativity (zinc: 1.65) onto the Ge center (here: the zinc-amido fragment). In consideration of the unprecedented reactivity of [:Ge(TBoN)(ZnL*)], a computational examination of its frontier orbital energies was undertaken. The energy separation between the HOMO, which has significant Ge lone pair character, and the LUMO, which has predominantly Ge p-orbital character, is narrow (40.8 kcal/mol; cf.∆S-T= 24.8 kcal/mol), and comparable to the HOMO-LUMO gaps calculated for other literature known complexes). The calculated very narrow HOMO-LUMO gap for the [:Ge(TBoN)(ZnL*)] complex is consistent with its high reactivity, and is remarkable considering that it incorporates a π-basic amide ligand, which are known to raise the LUMO of germylenes considerably.

Keywords: activation of dihydrogen gas, narrow HOMO-LUMO gap, first germanium(II)-zinc bond, inorganic Grignard reagent

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Authors: Manel Boulakoud, Abdelkader Chouaih, Fodil Hamzaoui

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In the present work we are interested in the determination of the Molecular electrostatic potential (MEP) in Z-3N(2-Ethoxyphenyl), 2-N’(2-Ethoxyphenyl) imino thiazolidin-4-one molecule by ab initio and Density Functional Theory (DFT) in the ground state. The MEP is related to the electronic density and is a very useful descriptor in understanding sites for electrophilic attack and nucleophilic reactions as well as hydrogen bonding interactions. First, geometry optimization was carried out using Hartree–Fock (HF) and DFT methods with 6-311G(d,p) basis set. In order to get more information on the molecule, its stability has been analyzed by natural bond orbital (NBO) analysis. Mulliken population analyses have been calculated. Finally, the molecular electrostatic potential (MEP) and HOMO-LUMO energy levels have been performed. The calculated HOMO and LUMO energies show also the charge transfer within the molecule. The energy gap obtained is about 4 eV which explain the stability of the studied compound. The obtained molecular electrostatic potential from the two methods confirms the nature of the electron charge transfer at the molecular shell and locate the electropositive part and the electronegative part in molecular scale of the title compound.

Keywords: DFT, ab initio, HOMO-LUMO, organic compounds

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Authors: Nicola G. G. Cecca

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In Italian IPSSEOAs, high schools that give a vocational education to students that will work in the field of Enogastronomy and Hotel Management, the course of Food Science allows the students to start and see food as a mixture of substances that they will transform during their profession. These substances are characterized not only by a chemical composition but also by a molecular structure that makes them nutritionally active. But the increasing number of new products proposed by Food Industry, the modern techniques of production and transformation, the innovative preparations required by customers have made many information reported in the most wide spread Food Science textbooks not up-to-date or too poor for the people who will work in catering sector. Often Authors offer information aged to Bohr’s Atomic Model and to the ‘Octet Rule’ proposed by G.N. Lewis to describe the Chemical Bond, without giving any reference to new as Orbital Atomic Model and Molecular Orbital Theory that, in the meantime, start to be old themselves. Furthermore, this antiquated information precludes an easy understanding of a wide range of properties of nutritive substances and many reactions in which the food constituents are involved. In this paper, our attention is pointed out to use GEOMAG™ to represent the dynamics with which the chemical bond is formed during the synthesis of the molecules. GEOMAG™ is a toy, produced by the Swiss Company Geomagword S.A., pointed to stimulate in children, aged between 6-10 years, their fantasy and their handling ability and constituted by metallic spheres and metallic magnetic bars coated by coloured plastic materials. The simulation carried out with GEOMAG™ is based on the similitude existing between the Coulomb’s force and the magnetic attraction’s force and in particular between the formulae with which they are calculated. The electrostatic force (F in Newton) that allows the formation of the chemical bond can be calculated by mean Fc = kc q1 q2/d2 where: q1 e q2 are the charge of particles [in Coulomb], d is the distance between the particles [in meters] and kc is the Coulomb’s constant. It is surprising to observe that the attraction’s force (Fm) acting between the magnetic extremities of GEOMAG™ used to simulate the chemical bond can be calculated in the same way by using the formula Fm = km m1 m2/d2 where: m1 e m2 represent the strength of the poles [A•m], d is the distance between the particles [m], km = μ/4π in which μ is the magnetic permeability of medium [N•A-2]. The magnetic attraction can be tested by students by trying to keep the magnetic elements of GEOMAG™ separate by hands or trying to measure by mean an appropriate dynamometric system. Furthermore, by using a dynamometric system to measure the magnetic attraction between the GEOMAG™ elements is possible draw a graphic F=f(d) to verify that the curve obtained during the simulation is very similar to that one hypnotized, around the 1920’s by Linus Pauling to describe the formation of H2+ in according with Molecular Orbital Theory.

Keywords: chemical bond, molecular orbital theory, magnetic attraction force, GEOMAG™

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Authors: Freddy Patricio Moncayo-Matute, Pablo Gerardo Peña-Tapia, Vázquez-Silva Efrén, Paúl Bolívar Torres-Jara, Diana Patricia Moya-Loaiza, Gabriela Abad-Farfán

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This study describes a clinical case and the results on the application of additive manufacturing for the surgical planning in the removal of a cranial spheno-orbital meningioma. It is verified that the use of personalized anatomical models and cutting guides helps to manage the cranial anomalies approach. The application of additive manufacturing technology: Fused Deposition Modeling (FDM), as a low-cost alternative, enables the printing of the test anatomical model, which in turn favors the reduction of surgery time, as well the morbidity rate reduction too. And the printing of the personalized cutting guide, which constitutes a valuable aid to the surgeon in terms of improving the intervention precision and reducing the invasive effect during the craniotomy. As part of the results, post-surgical follow-up is included as an instrument to verify the patient's recovery and the validity of the procedure.

Keywords: surgical planning, additive manufacturing, rapid prototyping, fused deposition modeling, custom anatomical model

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Authors: Noureddine Benharkat, Abdelkader Chouaih, Nourdine Boukabcha

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A thiourea derivative compound was synthesized and subjected to structural analysis using single-crystal X-ray diffraction (XRD). The crystallographic data unveiled its crystallization in the P21/c space group within the monoclinic system. Examination of the dihedral angles indicated a notable non-planar structure. To support and interpret these resulats, density functional theory (DFT) calculations were conducted utilizing the B3LYP functional along with a 6–311 G (d, p) basis set. Additionally, to assess the contribution of intermolecular interactions, Hirshfeld surface analysis and 2D fingerprint plots were employed. Various types of interactions, whether weak intramolecular or intermolecular, within a molecule can significantly impact its stability. The distinctive signature of non-covalent interactions can be detected solely through electron density analysis. The NCI-RDG analysis was employed to investigate both repulsive and attractive van der Waals interactions while also calculating the energies associated with intermolecular interactions and their characteristics. Additionally, a molecular docking study was studied to explain the structure-activity relationship, revealing that the title compound exhibited an affinity energy of -6.8 kcal/mol when docked with B-DNA (1BNA).

Keywords: computational chemistry, density functional theory, crystallography, molecular docking, molecular structure, powder x-ray diffraction, single crystal x-ray diffraction

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Authors: Delphine Duval, Morgan Mangeas, Charlie Huveneers, Adam Barnett, Laurent Vigliola

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The global number of shark bites has increased over the past four decades with, however, high regional variability both in space and time. A systematic review, aligned with the 2020 PRISMA guidelines, explored the peer-reviewed literature published between 1960 and 2023 to identify factors potentially explaining trends in human-shark interactions. Results revealed that variations in the frequency of human-shark interactions could be explained by a plethora of factors, including changes in prey availability, environmental conditions, human and shark population density and behavior, as well as habitat destruction. However, to our best knowledge, only five studies have conducted statistical assessments of the relative contribution of these factors. The increased number in human-shark interactions and the frequent clusters of shark bites within short timeframes offer opportunities to test the causative factors that may explain trends in unprovoked shark bites. it study aims to evaluate the impact of marine protected areas (MPAs) on the number of human-shark interactions, using data from the Global Shark Attack File and the World Database on Protected Areas. Results indicate contrasting effects of MPAs at different spatial scales. Enhancing our understanding of the factors contributing to shark bites is essential for improving risk reduction policies for humans and conservation plans for shark populations.

Keywords: unprovoked shark interactions, marine protected areas, attack risk, human-wildlife interaction

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Authors: Changchun Liang, Xiaodong Zhang, Xin Liu, Pengfei Sun

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Space intelligent robotic systems are expected to play an increasingly important role in the future. The robotic on-orbital service, whose key is the tracking and capturing technology, becomes research hot in recent years. In this paper, the authors propose a vision servo control system for target capturing. Robotic manipulator will be an intelligent robotic system with large-scale movement, functional agility, and autonomous ability, and it can be operated by astronauts in the space station or be controlled by the ground operator in the remote operation mode. To realize the autonomous movement and capture mission of SRM, a kind of autonomous programming strategy based on multi-camera vision fusion is designed and the selection principle of object visual position and orientation measurement information is defined for the better precision. Distributed control system hierarchy is designed and reliability is considering to guarantee the abilities of control system. At last, a ground experiment system is set up based on the concept of robotic control system. With that, the autonomous target capturing experiments are conducted. The experiment results validate the proposed algorithm, and demonstrates that the control system can fulfill the needs of function, real-time and reliability.

Keywords: control system, on-orbital service, space robot, vision servo

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Authors: Angélique Laurent, Marie-Josée Letarte, Jean-Pascal Lemelin, Marie-France Morin

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This study aims at exploring teacher-child interactions within learning contexts in public prekindergartens of the province of Québec (Canada). It is based on previous research showing that teacher-child interactions in preschools have direct and determining effects on the quality of early childhood education and could directly or indirectly influence child development. However, throughout a typical preschool day, children experience different learning contexts to promote their learning opportunities. Depending on these specific contexts, teacher-child interactions could vary, for example, between free play and shared book reading. Indeed, some studies have found that teacher-directed or child-directed contexts might lead to significant variations in teacher-child interactions. This study drew upon both the bioecological and the Teaching Through Interactions frameworks. It was conducted through a descriptive and correlational design. Fifteen teachers were recruited to participate in the study. At Time 1 in October, they completed a diary to report the learning contexts they proposed in their classroom during a typical week. At Time 2, seven months later (May), they were videotaped three times in the morning (two weeks’ time between each recording) during a typical morning class. The quality of teacher-child interactions was then coded with the Classroom Assessment Scoring System (CLASS) through the contexts identified. This tool measures three main domains of interactions: emotional support, classroom organization, and instruction support, and10 dimensions scored on a scale from 1 (low quality) to 7 (high quality). Based on the teachers’ reports, five learning contexts were identified: 1) shared book reading, 2) free play, 3) morning meeting, 4) teacher-directed activity (such as craft), and 5) snack. Based on preliminary statistical analyses, little variation was observed within the learning contexts for each domain of the CLASS. However, the instructional support domain showed lower scores during specific learning contexts, specifically free play and teacher-directed activity. Practical implications for how preschool teachers could foster specific domains of interactions depending on learning contexts to enhance children’s social and academic development will be discussed.

Keywords: teacher practices, teacher-child interactions, preschool education, learning contexts, child development

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Authors: Soraya Abtouche, Zeyneb Ghoualem, Syrine Daoudi, Lina Ouldmohamed, Xavier Assfeld

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This work reports density functional theory calculations of the optimized geometries, molecular reactivity, energy gap,and thermodynamic properties of the free base (H2P) and their Zn (II) metallated (ZnP), bearing one, two, or three carboxylic acid groups using the hybrid functional B3LYP, Cam-B3lYP, wb97xd with 6-31G(d,p) basis sets. When donating groups are attached to the molecular dye, the bond lengths are slightly decreased, which is important for the easy transfer of an electron from donating to the accepting group. For all dyes, the highest occupied molecular orbital/lowest occupied molecular orbital analysis results in positive outcomes upon electron injection to the semiconductor and subsequent dye regeneration by the electrolyte. The ionization potential increases with increasing conjugation; therefore, the compound dye attached to one carboxylic acid group has the highest ionization potential. The results show higher efficiencies of those sensitized with ZnP. These results have been explained, taking into account the electronic character of the metal ion, which acts as a mediator in the injection step, and, on the other hand, considering the number of anchoring groups to which it binds to the surface of TiO2.

Keywords: DSSC, porphyrin, TD-DFT, electronic properties, donor-acceptor groups

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Authors: M. Lim Haslip

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This quantitative study explores the correlation between child gender and father-child interactions. The author analyzes data from videotaped interactions between African-American fathers and their boy or girl toddler to explain how African-American fathers and toddlers interact with each other and whether these interactions differ by child gender. The purpose of this study is to investigate the research question: 'How, if at all, do fathers’ speech and gestures differ when interacting with their two-year-old sons versus daughters during free play?' The objectives of this study are to describe how child gender impacts African-American fathers’ verbal communication, examine how fathers gesture and speak to their toddler by gender, and to guide interventions for low-income African-American families and their children in early language development. This study involves a sample of 41 low-income African-American fathers and their 24-month-old toddlers. The videotape data will be used to observe 10-minute father-child interactions during free play. This study uses the already transcribed and coded data provided by Dr. Meredith Rowe, who did her study on the impact of African-American fathers’ verbal input on their children’s language development. The Child Language Data Exchange System (CHILDES program), created to study conversational interactions, was used for transcription and coding of the videotape data. The findings focus on the quantity of speech, diversity of speech, complexity of speech, and the quantity of gesture to inform the vocabulary usage, number of spoken words, length of speech, and the number of object pointings observed during father-toddler interactions in a free play setting. This study will help intervention and prevention scientists understand early language development in the African-American population. It will contribute to knowledge of the role of African-American fathers’ interactions on their children’s language development. It will guide interventions for the early language development of African-American children.

Keywords: parental engagement, early language development, African-American families, quantity of speech, diversity of speech, complexity of speech and the quantity of gesture

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Authors: Mahani Razali, Abd Halim Masnan, Nordin Mamat, Seah Siok Peh

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This research is based on three main objectives which are to identify children`s social interaction behaviour during computer play activities, teacher’s role and to explore teacher’s beliefs, views and knowledge about computers use in four Malaysian pre-schools.This qualitative study was carried out among 25 pre-school children and three teachers as the research sample. The data collection procedures involved structured observation which was to identify social interaction behavior among pre-school children through computer play activities; as for semi-structured interviews, it was done to study the perception of the teachers on the acquired of social interaction behavior development among the children. A variety of patterns can be seen within the peer interactions indicating that children exhibit a vast range of social interactions at the computer, and they varied each day. The findings of this study guide us to certain conclusions, which have implications in understanding the phenomena of how computers were used and how its relationship to the children’s social interactions emerge in the four Malaysian preschools. This study provides evidence that the children’s social interactions with peers and adults were mediated by the engagement of the children in the computer environments.

Keywords: computer, play, preschool, social interaction

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Authors: Zhiwei Zhong, Xiaofei Li, Deli Wang

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Ecosystem engineering is a powerful force shaping community structure and ecosystem function. Yet, very little is known about the mechanisms by which engineers affect vital ecosystem processes like trophic interactions. Here, we examine the potential for a herbivore ecosystem engineer, domestic sheep, to affect trophic interactions between the web-building spider Argiope bruennichi, its grasshopper prey Euchorthippus spp., and the grasshoppers’ host plant Leymus chinensis. By integrating small- and large-scale field experiments, we demonstrate that: 1) moderate sheep grazing changed the structure of plant communities by suppressing strongly interacting forbs within a grassland matrix; 2) this change in plant community structure drove interaction modifications between the grasshoppers and their grass host plants and between grasshoppers and their spider predators, and 3) these interaction modifications were entirely mediated by plasticity in grasshopper behavior. Overall, ecosystem engineering by sheep grazing strengthened bottom-up effects and weakened top-down effects via trait-mediated interactions, resulting in a nearly two-fold increase in grasshopper densities. Interestingly, the grasshopper behavioral shifts which reduced spider per capita predation rates in the microcosms did not translate to reduced spider predation rates at the larger system scale because increased grasshopper densities offset behavioral effects at larger scales. Our findings demonstrate that 1) ecosystem engineering can strongly alter trophic interactions, 2) such effects can be driven by cryptic trait-mediated interactions, and 3) the relative importance of trait- versus density effects as measured by microcosm experiments may not reflect the importance of these processes at realistic ecological scales due to scale-dependent interactions.

Keywords: bottom-up effects, ecosystem engineering, trait-mediated indirect effects, top-down effects

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Authors: Zheng DianXun, Cheng Bo, Lin Hetong

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This paper focuses on the orbit avoidance strategies of optical remote sensing satellite. The optical remote sensing satellite, moving along the Sun-synchronous orbit, is equipped with laser warning equipment to alert CCD camera from laser attacks. There are three ways to protect the CCD camera: closing the camera cover, satellite attitude maneuver and satellite orbit avoidance. In order to enhance the safety of optical remote sensing satellite in orbit, this paper explores the strategy of satellite avoidance. The avoidance strategy is expressed as the evasion of pre-determined target points in the orbital coordinates of virtual satellite. The so-called virtual satellite is a passive vehicle which superposes the satellite at the initial stage of avoidance. The target points share the consistent cycle time and the same semi-major axis with the virtual satellite, which ensures the properties of the satellite’s Sun-synchronous orbit remain unchanged. Moreover, to further strengthen the avoidance capability of satellite, it can perform multi-target-points avoid maneuvers. On occasions of fulfilling the satellite orbit tasks, the orbit can be restored back to virtual satellite through orbit maneuvers. Thereinto, the avoid maneuvers adopts pulse guidance. And the fuel consumption is also optimized. The avoidance strategy discussed in this article is applicable to optical remote sensing satellite when it is encountered with hostile attack of space-based laser anti-satellite.

Keywords: optical remote sensing satellite, satellite avoidance, virtual satellite, avoid target-point, avoid maneuver

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Authors: Moon Moon Devi, Ran Budnik

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The current large area cosmic ray detector surface arrays typically measure only the net flux and arrival-time of the charged particles produced in an extensive air shower (EAS). Measurement of the individual charged particles at a surface array will provide additional distinguishing parameters to identify the primary and to map the very high energy interactions in the upper layers of the atmosphere. In turn, these may probe anomalies in QCD interactions at energies beyond the reach of current accelerators. The recent attempts of studying the individual muon tracks are limited in their expandability to larger arrays and can only probe primary particles with energy up to about 10^15.5 eV. New developments in detector technology allow for a realistic cost of large area detectors, however with limitations on energy resolutions, directional information, and dynamic range. In this study, we perform a simulation study using CORSIKA to combine the energy spectrum and lateral spread of the muons with the longitudinal depth (Xmax) of an EAS initiated by a primary at ultra high energies (10¹⁶ – 10¹⁹) eV. Using proton and iron as the shower primaries, we show that the muon observables and Xmax together can be used to distinguish the primary. This study can be used to design a future detector for the surface array, which will be able to enhance our knowledge of primaries and QCD interactions.

Keywords: ultra high energy extensive air shower, muon tracking, air shower primaries, QCD interactions

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Authors: Ann Rousseau, Steven Eggermont

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The current study sought to explain pre-adolescents’ differential susceptibility to the internalization of mediated appearance ideals, using a three-wave panel survey of preadolescent girls and boys (N = 973, Mage = 11.14). Based on the premises of objectification theory and sexual script theory, we proposed a double role for pubertal timing and cross-sex interactions in preadolescents’ media internalization. More specifically, we expected pubertal timing and cross-sex interactions to (a) trigger higher levels of media internalization, directly and indirectly via body surveillance, and (b) positively moderate the relationship between objectifying media exposure and girls’ and boys’ media internalization. A first cross-lagged model tested whether the pubertal timing and cross-sex interactions could trigger preadolescents media internalization and body surveillance. Structural equation analysis indicated that pubertal timing (Wave1) positively predicted body surveillance and media internalization (both Wave3). Cross-sex involvement (Wave1) was positively linked to media internalization (Wave2), but body surveillance (Wave2) was not associated with cross-sex interactions. Results also showed a reciprocal interaction between media internalization (Wave 2 and 3) and body surveillance (Wave2 and 3). Multiple group analysis showed that the observed relationships did not vary by gender. A second moderated moderation model examined whether (a) the relationship between objectifying media exposure (television and magazines, both Wave1) and media internalization (Wave3) depended on pubertal timing (Wave1), and (b) the two-way interaction between objectifying media exposure (Wave1) and pubertal timing (Wave1) varied depending on cross-sex interactions (Wave1). Results revealed that cross-sex interactions functioned as a buffer against media internalization. For preadolescents who had fewer cross-sex interactions, early puberty (relative to peers) positively moderated the relationship between magazine exposure and the internalization of mediated appearance ideals. No significant relationships were found for television. Again, no gender difference could be observed. The present study suggests a double role for pubertal timing and cross-sex interactions in preadolescents media internalization, and indicate that early developers with few cross-sex experiences are particularly vulnerable for media internalization. Additionally, the current findings suggest that there is relative gender equity in magazines’ ability to cultivate media internalization among preadolescents.

Keywords: cross-sex interactions, media effects, objectification theory, pubertal timing

Procedia PDF Downloads 307