Search results for: TD-DFT calculations

Authors: Jenaidullah Batur, Sebghatullah Mudaber

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Currently, there is a list of catalysts that can reduce CO₂ to valuable chemicals and fuels, among them metal oxides such as TiO₂, known as promising photocatalysts to produce hydrogen and CO unless they are at an earlier age and still need to promote activity to able for produce fabricated values. Herein, in this work, we provided a novel, facile and eco-friendly synthesis strategy to synthesize more effective TiO₂-organic composite materials to selectively reduce CO₂ to CO. In this experiment, commercial nanocrystalline TiO₂ and saccharin with Li (LiBr, LiCl) were synthesized using the facile physical grinding in the motel pestle for 10 minutes, then added 10 mL of deionized water (18.2 megaohms) on the 300mg composite catalyst before samples moving for hydrothermal heating for 24 hours at 80 C in the oven. Compared with nanosized TiO₂, the new TiO₂-Sac-Li indeed displays a high CO generation rate of 70.83 μmol/g/h, which is 7 times higher than TiO₂, which shows enhancement in CO₂ reduction and an apparent improvement in charge carrier dynamic. The CO₂ reduction process at the gas-solid interface on TiO₂-Sac-Li composite semiconductors is investigated by functional calculations and several characterization methods. The results indicate that CO₂ can be easily activated by the TiO₂-Sac-Li atoms on the surface. This work innovatively investigates CO₂ reduction in novel composite materials and helps to broaden the applications of composite materials semiconductors.

Keywords: green chemistry, green synthesis, TiO₂, photocatalyst

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Authors: Abdullah M. Alodhaiani, Yasir A. Alturki, Mohamed A. Elkady

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Complex power flow distribution factors, which relate line complex power flows to the bus injected complex powers, have been widely used in various power system planning and analysis studies. In particular, AC distribution factors have been used extensively in the recent power and energy pricing studies in free electricity market field. As was demonstrated in the existing literature, many of the electricity market related costing studies rely on the use of the distribution factors. These known distribution factors, whether the injection shift factors (ISF’s) or power transfer distribution factors (PTDF’s), are linear approximations of the first order sensitivities of the active power flows with respect to various variables. This paper presents a novel model for evaluating the universal distribution factors (UDF’s), which are appropriate for an extensive range of power systems analysis and free electricity market studies. These distribution factors are used for the calculations of lines complex power flows and its independent of bus power injections, they are compact matrix-form expressions with total flexibility in determining the position on the line at which line flows are measured. The proposed approach was tested on IEEE 9-Bus system. Numerical results demonstrate that the proposed approach is very accurate compared with exact method.

Keywords: distribution factors, power system, sensitivity factors, electricity market

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Authors: H. Elmsellem, A. Aouniti, S. Radi, A. Chetouani, B. Hammouti

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The synthesis of new organic molecules offers various molecular structures containing heteroatoms and substituents for corrosion protection in acid pickling of metals. The most synthesized compounds are the nitrogen heterocyclic compounds, which are known to be excellent complex or chelate forming substances with metals. The choice of the inhibitor is based on two considerations: first it could be synthesized conveniently from relatively cheap raw materials, secondly, it contains the electron cloud on the aromatic ring or, the electro negative atoms such as nitrogen and oxygen in the relatively long chain compounds. In the present study, (NE)‐2‐methyl‐N‐(thiophen‐2‐ylmethylidene) aniline(T) was synthesized and its inhibiting action on the corrosion of mild steel in 1 M hydrochloric acid was examined by different corrosion methods, such as weight loss, potentiodynamic polarization and electrochemical impedance spectroscopy (EIS). The experimental results suggest that this compound is an efficient corrosion inhibitor and the inhibition efficiency increases with the increase in inhibitor concentration. Adsorption of this compound on mild steel surface obeys Langmuir’s isotherm. Correlation between quantum chemical calculations and inhibition efficiency of the investigated compound is discussed using the Density Functional Theory method (DFT).

Keywords: mild steel, Schiff base, inhibition, corrosion, HCl, quantum chemical

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Authors: Hany M. Abd El-Lateef

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Two novel Schiff bases, 5-bromo-2-[(E)-(pyridin-3-ylimino) methyl] phenol (HBSAP) and 5-bromo-2-[(E)-(quinolin-8-ylimino) methyl] phenol (HBSAQ) have been synthesized. They have been characterized by elemental analysis and spectroscopic techniques (UV–Vis, IR and NMR). Moreover, the molecular structure of HBSAP and HBSAQ compounds are determined by single crystal X-ray diffraction technique. The inhibition activity of HBSAP and HBSAQ for carbon steel in 3.5 %NaCl+0.1 M HCl for both short and long immersion time, at different temperatures (20-50 ºC), was investigated using electrochemistry and surface characterization. The potentiodynamic polarization shows that the inhibitors molecule is more adsorbed on the cathodic sites. Its efficiency increases with increasing inhibitor concentrations (92.8 % at the optimal concentration of 10-3 M for HBSAQ). Adsorption of the inhibitors on the carbon steel surface was found to obey Langmuir’s adsorption isotherm with physical/chemical nature of the adsorption, as it is shown also by scanning electron microscopy. Further, the electronic structural calculations using quantum chemical methods were found to be in a good agreement with the results of the experimental studies.

Keywords: carbon steel, Schiff bases, corrosion inhibition, SEM, electrochemical techniques

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Authors: Moudar Zgoul, Hashem Alkhaldi

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A large number of transportable LPG cylinders are manufactured annually for domestic use. These LPG cylinders are manufactured from mild steel and filled maximally with 12.5 kg liquefied gas under internal pressure of 0.6 N/mm² at a temperature of 50°C. Many millions of such LPG cylinders are in daily use mainly, for purposes of space heating, water heating, and cooking. Thereby, they are imposed to severe conditions leading to their failure. Each year not less than 5000 of these LPG cylinders fail, some of those failures cause damage and loss in lives and properties. In this work, LPG cylinders were investigated; Stress calculations and deformations under dynamic (impact) loadings were carried out to simulate the effects of such loads on the cylinders while in service. Analysis of the LPG cylinders was carried out using the finite element method; shell and cylindrical elements were used at the top, bottom, and in middle (weld region), permitting elastic-plastic analysis for a thin-walled LPG cylinder. Variables such as maximum stresses and maximum deflections under the effect of impact loading were investigated in this work. Results showed that the maximum stresses reach 680 MPa when dropped from 3m-height. The maximum radial deformation occurs at the cylinder’s top in case of the top-position impact. This information should be useful for enhancing the strength of such cylinders and to for prolonging their service life.

Keywords: dynamic analysis, finite element method, impact load, LPG cylinders

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Authors: N. Berrouachedi, M. Bouslama, S. Rioual, B. Lescop, J. Langlois

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Using first-principles calculations within the LSDA (Local Spin Density Approximation) method based on density functional theory (DFT), the electronic structure and magnetic properties of zinc blende Fe/In0.5Ga0.5As/InPsuperlattice are investigated. This compound are found to be half -metallic ferromagnets with a total magnetic moment of 2.25μB per Fe. In addition to this, we reported the DRX measurements of the thick iron sample before and after annealing. One should note, after the annealing treatment at a higher temperature, the disappearance of the peak associated to the Fe(001) plane. In contrast to this report, we observed after the annealing at low temperature the additional peaks attributed to the presence of indium and Fe2As. This suggests a subsequent process consisting in a strong migration of atoms followed with crystallization at the higher temperature.To investigate the origin of magnetism and electronic structure in these zb compounds, we calculated the total and partial DOS of FeInP.One can see that µtotal=4.24µBand µFe=3.27µB in contrast µIn=0.021µB and µP=0.049µB.These results predicted that FeInP compound do belong to the class of zb half metallic HM ferromagnetswith a pseudo gap= 0.93 eVare more promising materials for spintronics devices.

Keywords: zincblend structure, half metallic ferromagnet, spin moments, total and partial DOS, DRX, Wien2k

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Authors: Stefan Wagenpfeil, Felix Engel, Paul McKevitt, Matthias Hemmje

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Multimedia Indexing and Retrieval is generally designed and implemented by employing feature graphs. These graphs typically contain a significant number of nodes and edges to reflect the level of detail in feature detection. A higher level of detail increases the effectiveness of the results but also leads to more complex graph structures. However, graph-traversal-based algorithms for similarity are quite inefficient and computation intensive, especially for large data structures. To deliver fast and effective retrieval, an efficient similarity algorithm, particularly for large graphs, is mandatory. Hence, in this paper, we define a graph-projection into a 2D space (Graph Code) as well as the corresponding algorithms for indexing and retrieval. We show that calculations in this space can be performed more efficiently than graph-traversals due to a simpler processing model and a high level of parallelization. In consequence, we prove that the effectiveness of retrieval also increases substantially, as Graph Codes facilitate more levels of detail in feature fusion. Thus, Graph Codes provide a significant increase in efficiency and effectiveness (especially for Multimedia indexing and retrieval) and can be applied to images, videos, audio, and text information.

Keywords: indexing, retrieval, multimedia, graph algorithm, graph code

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Authors: Madhurima Poddar, Vinay Sharma, Shaikh M. Mobin, Rajneesh Misra

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Three 1,8-naphthalimide (NPI) substituted 4,4-difluoroboradiaza-s-indacene (BODIPY) dyads were synthesized via Pd-catalyzed Sonogashira cross-coupling reaction of ethynyl substituted NPI with the meso-, β- and α-halogenated BODIPYs, respectively. The photophysical and electrochemical data reveals considerable electronic communication between the BODIPY and NPI moieties. The electronic absorption spectrum reveals that the substitution of NPI at α position of BODIPY exhibit better electronic communication between the NPI and the BODIPY units. The electronic structures of all the dyads exhibit planar geometries which are in a good correlation with the structures obtained from single crystal X-ray diffraction. The crystal structures of the dyads exhibit interesting supramolecular interactions. The dyads show good cytocompatibility with the potential of multicolor live-cell imaging; making them excellent candidates for biological applications. The work provides an important strategy of screening the substitution pattern at different position of BODIPYs which will be useful for the design of BODIPY based organic molecules for various optoelectronic applications as well as bio-imaging.

Keywords: bio-imaging studies, cross-coupling, cyclic voltammetry, density functional calculations, fluorescence spectra, single crystal XRD, UV/Vis spectroscopy

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Authors: Eugene Stepanov, Arkadi Ponossov

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Ordinary differential equations with switching nonlinearities constitute a very useful tool in many applications. The solutions of such equations can usually be calculated analytically if they cross the discontinuities transversally. Otherwise, one has trajectories that slides along the discontinuity, and the calculations become less straightforward in this case. For instance, one of the problems one faces is non-uniqueness of the sliding modes. In the presentation, it is proposed to apply the theory of hybrid dynamical systems to calculate the solutions that are ‘hidden’ in the discontinuities. Roughly, one equips the underlying switched system with an explicitly designed discrete dynamical system (‘automaton’), which governs the dynamics of the switched system. This construction ‘splits’ the dynamics, which, as it is shown in the presentation, gives uniqueness of the resulting hybrid trajectories and at the same time provides explicit formulae for them. Projecting the hybrid trajectories back onto the original continuous system explains non-uniqueness of its trajectories. The automaton is designed with the help of the attractors of the specially constructed adjoint dynamical system. Several examples are provided in the presentation, which supports the efficiency of the suggested scheme. The method can be of interest in control theory, gene regulatory networks, neural field models and other fields, where switched dynamics is a part of the analysis.

Keywords: hybrid dynamical systems, singular perturbation analysis, sliding modes, switched dynamics

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Authors: Nicolas Giraudo, Peter Thissen

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In this paper we bring up new aspects of the metal proton exchange reaction (MPER, also called early stage hydration): (1) its dependence of the number of protons consumed by the preferential exchanged cations on the pH value applied at the water/wollastonite interface and (2) strong anisotropic characteristics detected in atomic force microscopy (AFM) and low energy ion scattering spectroscopy measurements (LEIS). First we apply density functional theory (DFT) calculations to compare the kinetics of the reaction on different wollastonite surfaces, and combine it with ab initio thermodynamics to set up a model describing (1) the release of Ca in exchange with H coming from the water/wollastonite interface, (2) the dependence of the MPER on the chemical potential of protons. In the second part of the paper we carried out in-situ AFM and inductive coupled plasma atomic emission spectroscopy (ICP-OES) measurements in order to evaluate the predicted values. While a good agreement is found in the basic and neutral regime (pH values from 14-4), an increasing mismatch appears in the acidic regime (pH value lower 4). This is finally explained by non-equilibrium etching, dominating over the MPER in the very acidic regime.

Keywords: anisotropy, calcium silicate, cement, density functional theory, hydration

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Authors: Yu Song, Yuefei Jin

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Urban public transportation can be integrated when there is an efficient connection between urban rail lines, however, there are currently no effective or quick solutions being investigated for this connection. This paper analyzes the space-time distribution and travel demand of passenger connection travel based on taxi track data and data from the road network, excavates potential bus connection stations based on potential connection demand data, and introduces the link growth probability model in the complex network to solve the basic connection bus lines in order to ascertain the direction of the bus lines that are the most connected given the demand characteristics. Then, a tree view exhaustive approach based on constraints is suggested based on graph theory, which can hasten the convergence of findings while doing chain calculations. This study uses WEI QU NAN Station, the Xi'an Metro Line 2 terminal station in Shaanxi Province, as an illustration, to evaluate the model's and the solution method's efficacy. According to the findings, 153 prospective stations have been dug up in total, the feeder bus network for the entire line has been laid out, and the best route adjustment strategy has been found.

Keywords: feeder bus, route optimization, link growth probability, the graph theory

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Authors: Ming-Yen Chang, Sheng-Hung Ke

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This research focuses on the development of a speed bump identification system for real-time control of adjustable shock absorbers in vehicular suspension systems. The study initially involved the collection of images of various speed bumps, and rubber speed bump profiles found on roadways. These images were utilized for training and recognition purposes through the deep learning object detection algorithm YOLOv5. Subsequently, the trained speed bump identification program was integrated with an in-vehicle camera system for live image capture during driving. These images were instantly transmitted to a computer for processing. Using the principles of monocular vision ranging, the distance between the vehicle and an approaching speed bump was determined. The appropriate control distance was established through both practical vehicle measurements and theoretical calculations. Collaboratively, with the electronically adjustable shock absorbers equipped in the vehicle, a shock absorber control system was devised to dynamically adapt the damping force just prior to encountering a speed bump. This system effectively mitigates passenger discomfort and enhances ride quality.

Keywords: adjustable shock absorbers, image recognition, monocular vision ranging, ride

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Authors: Silvana Caglieri

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Theoretical study of acetylation of p-methylaniline catalyzed by Cu2+ ions from the analysis of intermediate of the reaction was carried out. The study of acetylation of amines is of great interest by the utility of its products of reaction and is one of the most frequently used transformations in organic synthesis as it provides an efficient and inexpensive means for protecting amino groups in a multistep synthetic process. Acetylation of amine is a nucleophilic substitution reaction. This reaction can be catalyzed by Lewis acid, metallic ion. In reaction mechanism, the metallic ion formed a complex with the oxygen of the acetic anhydride carbonyl, facilitating the polarization of the same and the successive addition of amine at the position to form a tetrahedral intermediate, determining step of the rate of the reaction. Experimental work agreed that this reaction takes place with the formation of a tetrahedral intermediate. In the present theoretical work were investigated the structure and energy of the tetrahedral intermediate of the reaction catalyzed by Cu2+ ions. Geometries of all species involved in the acetylation were made and identified. All of the geometry optimizations were performed by the method at the DFT/B3LYP level of theory and the method MP2. Were adopted the 6-31+G* basis sets. Energies were calculated using the Mechanics-UFF method. Following the same procedure it was identified the geometric parameters and energy of reaction intermediate. The calculations show 61.35 kcal/mol of energy for the tetrahedral intermediate and the energy of activation for the reaction was 15.55 kcal/mol.

Keywords: amides, amines, DFT, MP2

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Authors: Yuhan Lin, Rohan Kekatpure, Cassidy Yeung

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In Digital Marketing, robust quantification of View-through attribution (VTA) is necessary for evaluating channel effectiveness. VTA occurs when a product purchase is aided by an Ad but without an explicit click (e.g. a TV ad). A lack of a tracking mechanism makes VTA estimation challenging. Most prevalent VTA estimation techniques rely on post-purchase in-product user surveys. User surveys enable the calculation of channel multipliers, which are the ratio of the view-attributed to the click-attributed purchases of each marketing channel. Channel multipliers thus provide a way to estimate the unknown VTA for a channel from its known click attribution. In this work, we use Convex Optimization to compute channel multipliers in a way that enables a mathematical encoding of the expected channel behavior. Large fluctuations in channel attributions often result from overfitting the calculations to user surveys. Casting channel attribution as a Convex Optimization problem allows an introduction of constraints that limit such fluctuations. The result of our study is a distribution of channel multipliers across the entire marketing funnel, with important implications for marketing spend optimization. Our technique can be broadly applied to estimate Ad effectiveness in a privacy-centric world that increasingly limits user tracking.

Keywords: digital marketing, survey analysis, operational research, convex optimization, channel attribution

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Authors: Harsh Sadawarti, Kamal Malik

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Humans are the unique and the most powerful creature on this planet just because of the high level of intelligence gifted by nature. Computational Intelligence is highly influenced by the term natural intelligence, neurosciences and mathematics. To deal with the in-depth study of computational intelligence and to utilize it in real-life applications, it is quite important to understand its simulation with the human brain. In this paper, the three important parts, Frontal Lobe, Occipital Lobe and Parietal Lobe of the human brain, are compared with the ANN(Artificial Neural Network), CNN(Convolutional Neural network), and RNN(Recurrent Neural Network), respectively. Intelligent computational systems are created by combining deductive reasoning, logical concepts and high-level algorithms with the simulation and study of the human brain. Human brain is a combination of Physiology, Psychology, emotions, calculations and many other parameters which are of utmost importance that determines the overall intelligence. To create intelligent algorithms, smart machines and to simulate the human brain in an effective manner, it is quite important to have an insight into the human brain and the basic concepts of biological neurosciences.

Keywords: computational intelligence, neurosciences, convolutional neural network, recurrent neural network, artificial neural network, frontal lobe, occipital lobe, parietal lobe

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Authors: Sanat K. Dash, Rama S. Verma, Sarit K. Das

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A logarithmic microfluidic shear device was designed and fabricated for cellular mechanotransduction studies. The device contains four cell culture chambers in which flow was modulated to achieve a logarithmic increment. Resistance values were optimized to make the device compact. The network of resistances was developed according to a unique combination of series and parallel resistances as found via optimization. Simulation results done in Ansys 16.1 matched the analytical calculations and showed the shear stress distribution at different inlet flow rates. Fabrication of the device was carried out using conventional photolithography and PDMS soft lithography. Flow profile was validated taking DI water as working fluid and measuring the volume collected at all four outlets. Volumes collected at the outlets were in accordance with the simulation results at inlet flow rates ranging from 1 ml/min to 0.1 ml/min. The device can exert fluid shear stresses ranging four orders of magnitude on the culture chamber walls which will cover shear stress values from interstitial flow to blood flow. This will allow studying cell behavior in the long physiological range of shear stress in a single run reducing number of experiments.

Keywords: microfluidics, mechanotransduction, fluid shear stress, physiological shear

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Authors: Andri Hidayat, Zufialdi Zakaria, Raden Irvan Sophian

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Batam city within next five years are expected to experience water crisis. Sei Gong dam which is located in the Sijantung village, Galang District, Batam City, Riau Islands Province is one of 13 dams that will be built to solve the problems of raw water crisis in the Batam city. The purpose of this study are to determine the condition of engineering geology around Sei Gong Dam area, knowing the value of the soil bearing capacity and recommended pile foundation, and knowing the characteristics of the soil consolidation as one of the factors that affect the incidence of soil subsidence. Based on calculations for shallow foundation in general - soil shear condition and local - soil condition indicates that the highest value in ultimate soil bearing capacity (qu) for each depth was in the square foundations at two meters depth. The zonations of shallow foundation of the research area are divided into five zones, they are bearing capacity zone <10 ton/m2, bearing capacity zone 10-15 ton/m2, bearing capacity zone 15-20 ton/m2, bearing capacity zone 20-25 ton/m2, and bearing capacity zone >25 ton/m2. Based on the parameters of soil engineering analysis, Sei Gong Dam areas at the middle part has a higher value for land subsidence.

Keywords: ultimate bearing capacity, type of foundation, consolidation, land subsidence, Batam

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Authors: Samir Hmaimou, Marouane Ait Lahcen, Mohamed Adardour, Mohamed Maatallah, Abdesselam Baouid

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Due to (3 + 2) cycloaddition and condensation reaction, a wide range of synthetic routes can be used to obtain biologically active heterocyclic compounds. Condensation and (3+2) cycloaddition reactions in heterocyclic syntheses are versatile due to the wide variety of possible combinations of several atoms of the reactants. In this article, we first outline the synthesis of benzodiazepine 4 with two dipolarophilic centers (C=C and C=N) by condensation reaction. Then, we use it for cycloaddition reactions (3+2) with nitrile oxides to prepare oxadiazole-benzodiazepines and pyrazole-benzodiazepine compounds. ¹H and ¹³C NMR are used to establish all the structures of the synthesized products. These condensation and cycloaddition reactions were then analyzed using density functional theory (DFT) calculations at the B3LYP/6-311G(d,p) theoretical level. In this study, the mechanism of the one-step cycloaddition reaction was investigated. Molecular electrostatic potential (MEP) was used to identify the electrophilic and nucleophilic attack sites of the molecules studied. Additionally, Fukui investigations (electrophilic f- and nucleophilic f+) in the various reaction centers of the reactants demonstrate that, whether in the condensation reaction or cycloaddition, the reaction proceeds through the atomic centers with the most important Fukui functions, which is in full agreement with experimental observations. In the condensation reaction, thermodynamic control of regio, chemo, and stereoselectivity is observed, while those of cycloaddition are subject to kinetic control.

Keywords: cycloaddition reaction, regioselectivity, mechanism reaction, NMR analysis

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Authors: Manjusha C. Padole, Parag A. Deshpande

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Density functional theory calculations were carried out for identification of an active heterogeneous catalyst to carry out Heck coupling reaction which is of pharmaceutical importance. One of the carbonaceous nanomaterials, heterofullerene, was designed for the reaction. Stability and reactivity of the proposed heterofullerenes (C59M, M = Pd/Ni) were established with insights into the metal-carbon bond, electron affinity and chemical potential. Adsorbent potentials of both the heterofullerenes were examined from the adsorption study of four halobenzenes (C6H5F, C6H5Cl, C6H5Br and C6H5I). Oxidative addition activities of all four halobenzenes were investigated by developing free energy landscapes over both the heterofullerenes for rate determining step (oxidative addition). C6H5I showed a good catalytic activity for the rate determining step. Thus, C6H5I was proposed as a suitable halobenzene and complete free energy landscapes for Heck coupling reaction were developed over C59Pd and C59Ni. Smaller activation barriers observed over C59Pd in comparison with C59Ni put us in a position to propose C59Pd to be an efficient heterofullerene for carrying Heck coupling reaction.

Keywords: metal-substituted fullerene, density functional theory, electron affinity, oxidative addition, Heck coupling reaction

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Authors: Moshe Mello, Hilary Rutto, Tumisang Seodigeng

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The accelerating requirement to reach 0% sulfur content in liquid fuels demands researchers to seek efficient alternative technologies to challenge the predicament. In this current study, the adsorption capabilities of modified Cu(I)-Y zeolite were tested for removal of organosulfur compounds (OSC) present in TPO. The π-complexation-based adsorbent was obtained by ion exchanging Y-zeolite with Cu+ cation using liquid phase ion exchange (LPIE). Preparation of the adsorbent involved firstly ion-exchange between Na-Y zeolite with a Cu(NO3)2 aqueous solution of 0.5M for 48 hours followed by reduction of Cu2+ to Cu+. Batch studies for TPO in comparison with model diesel comprising of sulfur compounds such as thiophene (TH), benzothiophene (BTH), dibenzothiophene (DBT) and 4,6-dimethyldibenzothiophe (4,6-DMDBT) showed that modified Cu(I)-Y zeolite is an effective adsorbent for removal of OSC in liquid fuels. The effect of multiple operating conditions such as adsorbent dosage, reaction time and temperature were studied to optimize the process. For model diesel fuel, the selectivity for adsorption of sulfur compounds followed the order 4,6-DMDBT> DBT> BTH> TH. Interpretation of the results was justified using the molecular orbital theory and calculations. Langmuir and Freundlich isotherms were used to predict adsorption of the reaction mixture. The Cu(I)-Y zeolite is fully regeneratable and this is achieved by a simple procedure of blowing the adsorbent with air at 350 °C, followed by reactivation at 450 °C in a rich helium surrounding.

Keywords: adsorption, desulfurization, TPO, zeolite

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Authors: Mehmet Akköse

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In ground motions recorded in recent major earthquakes such as 1994 Northridge earthquake in US, 1995 Kobe earthquake in Japan, 1999 Chi-Chi earthquake in Taiwan, and 1999 Kocaeli earthquake in Turkey, it is noticed that they have large velocity pulses. The ground motions with the velocity pulses recorded in the vicinity of an earthquake fault are quite different from the usual far-fault earthquake ground motions. The velocity pulse duration in the near-fault ground motions is larger than 1.0 sec. In addition, the ratio of the peak ground velocity (PGV) to the peak ground acceleration (PGA) of the near-fault ground motions is larger than 0.1 sec. The ground motions having these characteristics expose the structure to high input energy in the beginning of the earthquake and cause large structural responses. Therefore, structural response to near-fault ground motions has received much attention in recent years. Interactions between neighboring, inadequately separated buildings have been repeatedly observed during earthquakes. This phenomenon often referred to as earthquake-induced structural pounding, may result in substantial damage or even total destruction of colliding structures during strong ground motions. This study focuses on effects of near-fault ground motions on earthquake-induced pounding response of RC buildings. The program SAP2000 is employed in the response calculations. The results obtained from the pounding analyses for near-fault and far-fault ground motions are compared with each other.

Keywords: near-fault ground motion, pounding analysis, RC buildings, SAP2000

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Authors: Wajdi Mohamed Ratemi

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The very well-known stacked sets of numbers referred to as Pascal’s triangle present the coefficients of the binomial expansion of the form (x+y)n. This paper presents an approach (the Staircase Horizontal Vertical, SHV-method) to the generalization of planar Pascal’s triangle for polynomial expansion of the form (x+y+z+w+r+⋯)n. The presented generalization of Pascal’s triangle is different from other generalizations of Pascal’s triangles given in the literature. The coefficients of the generalized Pascal’s triangles, presented in this work, are generated by inspection, using embedded Pascal’s triangles. The coefficients of I-variables expansion are generated by horizontally laying out the Pascal’s elements of (I-1) variables expansion, in a staircase manner, and multiplying them with the relevant columns of vertically laid out classical Pascal’s elements, hence avoiding factorial calculations for generating the coefficients of the polynomial expansion. Furthermore, the classical Pascal’s triangle has some pattern built into it regarding its odd and even numbers. Such pattern is known as the Sierpinski’s triangle. In this study, a presentation of Sierpinski-like patterns of the generalized Pascal’s triangles is given. Applications related to those coefficients of the binomial expansion (Pascal’s triangle), or polynomial expansion (generalized Pascal’s triangles) can be in areas of combinatorics, and probabilities.

Keywords: pascal’s triangle, generalized pascal’s triangle, polynomial expansion, sierpinski’s triangle, combinatorics, probabilities

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Authors: M. S. Belashov, A. V. Benin, Lin Hong, Sh. Sh. Nazarova, O. B. Sabirova, A. M. Uzdin, Lin Hong

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The features of calculating structures for the action of weak earthquakes are analyzed. Earthquakes with a recurrence of 30 years and 50 years are considered. In the first case, the structure is to operate normally without damage after the earthquake. In the second case, damages are allowed that do not affect the possibility of the structure operation. Three issues are emphasized: setting elastic and damping characteristics of reinforced concrete, formalization of limit states, and combinations of loads. The dependence of damping on the reinforcement coefficient is estimated. When evaluating limit states, in addition to calculations for crack resistance and strength, a human factor, i.e., the possibility of panic among people, was considered. To avoid it, it is proposed to limit a floor-by-floor speed level in certain octave ranges. Proposals have been developed for estimating the coefficients of the combination of various loads with the seismic one. As an example, coefficients of combinations of seismic and ice loads are estimated. It is shown that for strong actions, the combination coefficients for different regions turn out to be close, while for weak actions, they may differ.

Keywords: weak earthquake, frequent earthquake, damage, limit state, reinforcement, crack resistance, strength resistance, a floor-by-floor velocity, combination coefficients

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Authors: Hanan M. Taleb

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Since buildings are a major consumer of energy, their potential impact on the environment is considerable. Therefore, expanding the application of low energy architecture is of the utmost importance. Designing with nature is also one of the most attractive methods of design for many architects and designers because it creates a pathway to sustainability. One feature of designing with nature is the use of green roofing which aims to cover the roof with vegetation either partially or completely. Appreciably, green roofing in a building has many advantages including absorbing rainwater, providing thermal insulation, enhancing the ecology, creating a peaceful retreat for people and animals, improving air quality and helping to offset the air temperature and heat island effect. The aim of this paper is to monitor energy saving in the residential buildings of Dubai after applying green roofing techniques. The paper also attempts to provide a thermal analysis after the application of green roofs. A villa in Dubai was chosen as a case study. With the aid of energy simulation software, namely Design Builder, as well as manual recording and calculations, the energy savings after applying the green roofing were detected. To that extent, the paper draws some recommendations with regard to the types of green roofing that should be used in these particular climatic conditions based on this real experiment that took place over a one year period.

Keywords: residential buildings, Dubai, energy saving, green roofing, CFD, thermal comfort

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Authors: Pratyush Agnihotri

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The space missions are very costly because the transportation to the space is highly expensive and therefore there is the need to achieve complete re-usability in our launch vehicles to make the missions highly economic by cost cutting of the material recovered. Launcher reusability is the most efficient approach to decreasing admittance to space access economy, however stays an incredible specialized hurdle for the aerospace industry. Major concern of the difficulties lies in guidance and control procedure and calculations, specifically for those of the controlled landing stage, which should empower an exact landing with low fuel edges. Although cutting edge ways for navigation and control are present viz hybrid navigation and robust control. But for powered descent and landing of first stage of launch vehicle the guidance control is need to enable on board optimization. At first the CAD model of the launch vehicle I.e. space x falcon 9 rocket is presented for better understanding of the architecture that needs to be identified for the guidance and control solution for the recovery of the launcher. The focus is on providing the landing phase guidance scheme for recovery and re usability of first stage using retro propulsion. After reviewing various GNC solutions, to achieve accuracy in pre requisite landing online convex and successive optimization are explored as the guidance schemes.

Keywords: guidance, navigation, control, retro propulsion, reusable rockets

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Authors: Yaxin Tang, Mingao Hou, Qian He, Guangfu Luo

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Bimetallic nanoparticles serve as a promising class of catalysts with tunable properties suitable for diverse catalytic reactions, yet a comprehensive understanding of their actual structures under operating conditions and the optimal design principles remains largely elusive. In this study, we unveil a prevalent surface segregation phenomenon in nearly 100 platinum-group-element-based bimetallic nanoparticles through first principles-based molecular dynamics simulations. Our findings highlight that two components in a nanoparticle with relatively lower surface energy tend to segregate to the surface. Motivated by this discovery, we propose a deliberate exploitation of surface segregation in designing bimetallic nanoparticle catalysts, aiming for heightened stability and reduced consumption of precious metals. To validate this strategy, we further investigate 36 platinum-based bimetallic nanoparticles for propane dehydrogenation catalysis. Through a systematic examination of catalytic sites on nanoparticles, we identify several systems as top candidates with Pt-enriched surfaces, remarkable thermal stability, and superior catalytic activity for propane dehydrogenation. The insights gained garnered from this study are anticipated to provide a valuable framework for the optimal design of other bimetallic nanoparticles.

Keywords: bimetallic nanoparticles, platinum-group element, catalysis, surface segregation, first-principles calculations

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Authors: Kevin Anderson, Sukhwinder Singh Sandhu, Nouh Anies, Shilpa Ravichandra, Steven Dobbs, Donald Edberg

Abstract:

This paper presents the results of a Finite Element based vibration analysis of a solar powered Unmanned Aerial Vehicle (UAV). The purpose of this paper was to quantify the free vibration, forced vibration response due to differing point inputs in order to mimic the vibration induced by actuators (magnet in coil generators) used to aid in the flight of the UAV. A Fluid-Structure Interaction (FSI) study was performed in order to ascertain pertinent deigns stresses and deflections as well as aerodynamic parameters of the UAV airfoil. The 10 ft span airfoil is modeled using Mylar as the primary material. Results show that the free mode in bending is 4.8 Hz while the first forced bending mode is in the range of 16.2 to 16.7 Hz depending on the location of excitation. The free torsional bending mode is 28.3 Hz, and the first forced torsional mode is in the range of 26.4 to 27.8 Hz, depending on the location of excitation. The FSI results predict the coefficients of aerodynamic drag and lift of 0.0052 and 0.077, respectively, which matches hand-calculations used to validate the Finite Element based results. FSI based maximum von Mises stresses and deflections were found to be 0.282 MPa and 3.4 mm, respectively. Dynamic pressures on the airfoil range of 1.04 to 1.23 kPa corresponding to velocity magnitudes in the range of 22 to 66 m/s.

Keywords: ANSYS, finite element, FSI, UAV, vibrations

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Authors: Milind S. Patil, Purushottam S. Desale, Eknath R. Deore

Abstract:

Thermal analysis of reheat, regenerative, inter-cooled gas turbine cycle is presented. Specific work output, thermal efficiency and SFC is simulated with respect to operating conditions. Analytical formulas were developed taking into account the effect of operational parameters like ambient temperature, compression ratio, compressor efficiency, turbine efficiency, regenerator effectiveness, pressure loss in inter cooling, reheating and regenerator. Calculations were made for wide range of parameters using engineering equation solver and the results were presented here. For pressure ratio of 12, regenerator effectiveness 0.95, and maximum turbine inlet temperature 1200 K, thermal efficiency decreases by 27% with increase in ambient temperature (278 K to 328 K). With decrease in regenerator effectiveness thermal efficiency decreases linearly. With increase in ambient temperature (278 K to 328 K) for the same maximum temperature and regenerator effectiveness SFC decreases up to a pressure ratio of 10 and then increases. Sharp rise in SFC is noted for higher ambient temperature. With increase in isentropic efficiency of compressor and turbine, thermal efficiency increases by about 40% for low ambient temperature (278 K to 298 K) however, for higher ambient temperature (308 K to 328 K) thermal efficiency increases by about 70%.

Keywords: gas turbine, reheating, regeneration, inter-cooled, thermal analysis

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Authors: Noureddine Benharkat, Abdelkader Chouaih, Nourdine Boukabcha

Abstract:

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: Muhammad Abdullah, Asma Rashid Butt, Nauman Raza

Abstract:

Biomagnetic fluids like blood play key role in different applications of medical science and bioengineering. In this paper, the magnetohydrodynamic flow of a viscous fluid with magnetic particles through a cylindrical tube is investigated. The fluid is electrically charged in the presence of a uniform external magnetic field. The movement in the fluid is produced due to the cylindrical tube. Initially, the fluid and tube are at rest and at time t=0⁺, the tube starts to move along its axis. To obtain the mathematical model of flow with fractional derivatives fractional calculus approach is used. The solution of the flow model is obtained by using Laplace transformation. The Simon's numerical algorithm is employed to obtain inverse Laplace transform. The hybrid technique, we are employing has less computational effort as compared to other methods. The numerical calculations have been performed with Mathcad software. As the special cases of our problem, the solution of flow model with ordinary derivatives and flow without magnetic particles has been procured. Finally, the impact of non-integer fractional parameter alpha, Hartmann number Ha, and Reynolds number Re on flow and magnetic particles velocity is analyzed and depicted by graphs.

Keywords: viscous fluid, magnetic particles, fractional calculus, laplace transformation

Procedia PDF Downloads 206