Search results for: computational chemistry

Authors: Y. Mateyshina, A.Ulihin, N.Uvarov

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Electrolytes with different type of charge carrier can find widely application in different using, e.g. sensors, electrochemical equipments, batteries and others. One of important components ensuring stable functioning of the equipment is electrolyte. Electrolyte has to be characterized by high conductivity, thermal stability, and wide electrochemical window. In addition to many advantageous characteristic for liquid electrolytes, the solid state electrolytes have good mechanical stability, wide working range of temperature range. Thus search of new system of solid electrolytes with high conductivity is an actual task of solid state chemistry. Families of alkali perchlorates and nitrates have been investigated by us earlier. In literature data about transport properties of alkali nitrites are absent. Nevertheless, alkali nitrites MeNO2 (Me= Li+, Na+, K+, Rb+ and Cs+), except for the lithium salt, have high-temperature phases with crystal structure of the NaCl-type. High-temperature phases of nitrites are orientationally disordered, i.e. non-spherical anions are reoriented over several equivalents directions in the crystal lattice. Pure lithium nitrite LiNO2 is characterized by ionic conductivity near 10-4 S/cm at 180°C and more stable as compared with lithium nitrate and can be used as a component for synthesis of composite electrolytes. In this work composite solid electrolytes in the binary system LiNO2 - A (A= MgO, -Al2O3, Fe2O3, CeO2, SnO2, SiO2) were synthesized and their structural, thermodynamic and electrical properties investigated. Alkali nitrite was obtained by exchange reaction from water solutions of barium nitrite and alkali sulfate. The synthesized salt was characterized by X-ray powder diffraction technique using D8 Advance X-Ray Diffractometer with Cu K radiation. Using thermal analysis, the temperatures of dehydration and thermal decomposition of salt were determined.. The conductivity was measured using a two electrode scheme in a forevacuum (6.7 Pa) with an HP 4284A (Precision LCR meter) in a frequency range 20 Hz < ν < 1 MHz. Solid composite electrolytes LiNO2 - A A (A= MgO, -Al2O3, Fe2O3, CeO2, SnO2, SiO2) have been synthesized by mixing of preliminary dehydrated components followed by sintering at 250°C. In the series of nitrite of alkaline metals Li+-Cs+, the conductivity varies not monotonically with increasing radius of cation. The minimum conductivity is observed for KNO2; however, with further increase in the radius of cation in the series, the conductivity tends to increase. The work was supported by the Russian Foundation for Basic research, grant #14-03-31442.

Keywords: conductivity, alkali nitrites, composite electrolytes, transport properties

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Authors: E. R. Swart, S. J. Gismondi, N. R. Swart, C. E. Bell

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We present an heuristic algorithm that decides graph non-Hamiltonicity. All graphs are directed, each undirected edge regarded as a pair of counter directed arcs. Each of the n! Hamilton cycles in a complete graph on n+1 vertices is mapped to an n-permutation matrix P where p(u,i)=1 if and only if the ith arc in a cycle enters vertex u, starting and ending at vertex n+1. We first create exclusion set E by noting all arcs (u, v) not in G, sufficient to code precisely all cycles excluded from G i.e. cycles not in G use at least one arc not in G. Members are pairs of components of P, {p(u,i),p(v,i+1)}, i=1, n-1. A doubly stochastic-like relaxed LP formulation of the Hamilton cycle decision problem is constructed. Each {p(u,i),p(v,i+1)} in E is coded as variable q(u,i,v,i+1)=0 i.e. shrinks the feasible region. We then implement the Weak Closure Algorithm (WCA) that tests necessary conditions of a matching, together with Boolean closure to decide 0/1 variable assignments. Each {p(u,i),p(v,j)} not in E is tested for membership in E, and if possible, added to E (q(u,i,v,j)=0) to iteratively maximize |E|. If the WCA constructs E to be maximal, the set of all {p(u,i),p(v,j)}, then G is decided non-Hamiltonian. Only non-Hamiltonian G share this maximal property. Ten non-Hamiltonian graphs (10 through 104 vertices) and 2000 randomized 31 vertex non-Hamiltonian graphs are tested and correctly decided non-Hamiltonian. For Hamiltonian G, the complement of E covers a matching, perhaps useful in searching for cycles. We also present an example where the WCA fails.

Keywords: Hamilton cycle decision problem, computational complexity theory, graph theory, theoretical computer science

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Authors: Arthur D. Wiedemann, Christopher Fuller, Kyle A. Pascioni

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With the introduction of electric motors, small unmanned aerial vehicle designers have to consider trade-offs between acoustic noise and thrust generated. Currently, there are few low-computational tools available for predicting acoustic noise emitted by a propeller into the far-field. Artificial neural networks offer a highly non-linear and adaptive model for predicting isolated and interactive tonal noise. But neural networks require large data sets, exceeding practical considerations in modeling experimental results. A methodology known as physics guided machine learning has been applied in this study to reduce the required data set to train the network. After building and evaluating several neural networks, the best model is investigated to determine how the network successfully predicts the acoustic waveform. Lastly, a post-network transfer function is developed to remove discontinuity from the predicted waveform. Overall, methodologies from physics guided machine learning show a notable improvement in prediction performance, but additional loss functions are necessary for constructing predictive networks on small datasets.

Keywords: aeroacoustics, machine learning, propeller, rotor, neural network, physics guided machine learning

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Authors: Jamshaid Ul Rahman, Faiza Makhdoom, Dianchen Lu

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Activation functions play a decisive role in determining the capacity of Deep Neural Networks (DNNs) as they enable neural networks to capture inherent nonlinearities present in data fed to them. The prior research on activation functions primarily focused on the utility of monotonic or non-oscillatory functions, until Growing Cosine Unit (GCU) broke the taboo for a number of applications. In this paper, a Convolutional Neural Network (CNN) model named as ASU-CNN is proposed which utilizes recently designed activation function ASU across its layers. The effect of this non-monotonic and oscillatory function is inspected through feature map visualizations from different convolutional layers. The optimization of proposed network is offered by Adam with a fine-tuned adjustment of learning rate. The network achieved promising results on both training and testing data for the classification of CIFAR-10. The experimental results affirm the computational feasibility and efficacy of the proposed model for performing tasks related to the field of computer vision.

Keywords: amplifying sine unit, activation function, convolutional neural networks, oscillatory activation, image classification, CIFAR-10

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Authors: Julia R. Beulig, Stefan Ohla, Detlev Belder

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In contrast to off-line analytical methods, lab-on-a-chip technology delivers direct information about the observed reaction. Therefore, microfluidic devices make an important scientific contribution, e.g. in the field of synthetic chemistry. Herein, the rapid generation of analytical data can be applied for the optimization of chemical reactions. These microfluidic devices enable a fast change of reaction conditions as well as a resource saving method of operation. In the presented work, we focus on the investigation of multiphase regimes, more specifically on a biphasic microfluidic droplet systems. Here, every single droplet is a reaction container with customized conditions. The biggest challenge is the rapid qualitative and quantitative readout of information as most detection techniques for droplet systems are non-specific, time-consuming or too slow. An exception is the electrospray mass spectrometry (ESI-MS). The combination of a reaction screening platform with a rapid and specific detection method is an important step in droplet-based microfluidics. In this work, we present a novel approach for synthesis optimization on the nanoliter scale with direct ESI-MS detection. The development of a droplet-based microfluidic device, which enables the modification of different parameters while simultaneously monitoring the effect on the reaction within a single run, is shown. By common soft- and photolithographic techniques a polydimethylsiloxane (PDMS) microfluidic chip with different functionalities is developed. As an interface for the MS detection, we use a steel capillary for ESI and improve the spray stability with a Teflon siphon tubing, which is inserted underneath the steel capillary. By optimizing the flow rates, it is possible to screen parameters of various reactions, this is exemplarity shown by a Domino Knoevenagel Hetero-Diels-Alder reaction. Different starting materials, catalyst concentrations and solvent compositions are investigated. Due to the high repetition rate of the droplet production, each set of reaction condition is examined hundreds of times. As a result, of the investigation, we receive possible reagents, the ideal water-methanol ratio of the solvent and the most effective catalyst concentration. The developed system can help to determine important information about the optimal parameters of a reaction within a short time. With this novel tool, we make an important step on the field of combining droplet-based microfluidics with organic reaction screening.

Keywords: droplet, mass spectrometry, microfluidics, organic reaction, screening

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Authors: Theddeus Tochukwu Akano, Omotayo Abayomi Fakinlede

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Proper understanding of the behavior of compliant mechanisms use by athletes is important in order to avoid catastrophic failure. Such compliant mechanisms like the flex-run require the knowledge of their dynamic response and deformation behavior under quickly varying loads. The modeling of finite deformations of the compliant athletic system is described by Neo-Hookean model under contact-impact conditions. The dynamic impact-contact governing equations for both the target and impactor are derived based on the updated Lagrangian approach. A method where contactor and target are considered as a united body is applied in the formulation of the principle of virtual work for the bodies. In this paper, methods of continuum mechanics and nonlinear finite element method were deployed to develop a model that could capture the behavior of the compliant athletic system under quickly varying loads. A hybrid system of symbolic algebra (AceGEN) and a compiled back end (AceFEM) were employed, leveraging both ease of use and computational efficiency. The simulated results reveal the effect of the various contact-impact conditions on the deformation behavior of the impacting compliant mechanism.

Keywords: eigenvalue problems, finite element method, robin boundary condition, sturm-liouville problem

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Authors: A. Ramalho, L. Romeiro, R. Ventura, A. Suleman

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A real-time path planning framework for Unmanned Air Vehicles, and in particular multi-rotors is proposed. The framework is designed to provide feasible trajectories from the current UAV position to a goal state, taking into account constraints such as obstacle avoidance, problem kinematics, and vehicle limitations such as maximum speed and maximum acceleration. The framework computes feasible paths online, allowing to avoid new, unknown, dynamic obstacles without fully re-computing the trajectory. These features are achieved using an iterative process in which the robot computes and optimizes the trajectory while performing the mission objectives. A first trajectory is computed using a modified Rapidly-Exploring Random Tree (RRT) algorithm, that provides trajectories that respect a maximum curvature constraint. The trajectory optimization is accomplished using the Interior Point Optimizer (IPOPT) as a solver. The framework has proven to be able to compute a trajectory and optimize to a locally optimal with computational efficiency making it feasible for real-time operations.

Keywords: interior point optimization, multi-rotors, online path planning, rapidly exploring random trees, trajectory optimization

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Authors: Aniket Ganvir, Ritarani Sahu, Suchismita Chinara

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The rapid digitization of various aspects of life is leading to the creation of smart IoT ecosystems, where interconnected devices generate significant amounts of valuable data. However, these IoT devices face constraints such as limited computational resources and bandwidth. Cloud computing emerges as a solution by offering ample resources for offloading tasks efficiently despite introducing latency issues, especially for time-sensitive applications like fog computing. Fog computing (FC) addresses latency concerns by bringing computation and storage closer to the network edge, minimizing data travel distance, and enhancing efficiency. Offloading tasks to fog nodes or the cloud can conserve energy and extend IoT device lifespan. The offloading process is intricate, with tasks categorized as full or partial, and its optimization presents an NP-hard problem. Traditional greedy search methods struggle to address the complexity of task offloading efficiently. To overcome this, the efficient crow search algorithm (ECSA) has been proposed as a meta-heuristic optimization algorithm. ECSA aims to effectively optimize computation offloading, providing solutions to this challenging problem.

Keywords: IoT, fog computing, task offloading, efficient crow search algorithm

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Authors: Khodzhaberdi Allaberdiev

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Aromaticity, one of the most important concepts in organic chemistry, has attracted considerable interest from both experimentalists and theoreticians. The geometry optimization of p-substituted o-(N-dialkyl)aminomethylphenols, o-DEAMPH XC₆ H₅CH ₂Y (X=p-OCH₃, CH₃, H, F, Cl, Br, COCH₃, COOCH₃, CHO, CN and NO₂, Y=o-N (C₂H₅)₂, o-DEAMPHs have been performed in the gas phase using the B3LYP/6-311+G(d,p) level. Aromaticities of the considered molecules were investigated using different indices included geometrical (HOMA and Bird), electronic (FLU, PDI and SA) magnetic (NICS(0), NICS(1) and NICS(1)zz indices. The linear dependencies were obtained between some aromaticity indices. The best correlation is observed between the Bird and PDI indices (R² =0.9240). However, not all types of indices or even different indices within the same type correlate well among each other. Surprisingly, for studied molecules in which geometrical and electronic cannot correctly give the aromaticity of ring, the magnetism based index successfully predicts the aromaticity of systems. 1H NMR spectra of compounds were obtained at B3LYP/6–311+G(d,p) level using the GIAO method. Excellent linear correlation (R²= 0.9996) between values the chemical shift of hydrogen atom obtained experimentally of 1H NMR and calculated using B3LYP/6–311+G(d,p) demonstrates a good assignment of the experimental values chemical shift to the calculated structures of o-DEAMPH. It is found that the best linear correlation with the Hammett substituent constants is observed for the NICS(1)zz index in comparison with the other indices: NICS(1)zz =-21.5552+1,1070 σp- (R²=0.9394). The presence intramolecular hydrogen bond in the studied molecules also revealed changes the aromatic character of substituted o-DEAMPHs. The HOMA index predicted for R=NO2 the reduction in the π-electron delocalization of 3.4% was about double that observed for p-nitrophenol. The influence intramolecular H-bonding on aromaticity of benzene ring in the ground state (S0) are described by equations between NICS(1)zz and H-bond energies: experimental, Eₑₓₚ, predicted IR spectroscopical, Eν and topological, EQTAIM with correlation coefficients R² =0.9666, R² =0.9028 and R² =0.8864, respectively. The NICS(1)zz index also correlates with usual descriptors of the hydrogen bond, while the other indices do not give any meaningful results. The influence of the intramolecular H-bonding formation on the aromaticity of some substituted o-DEAMPHs is criteria to consider the multidimensional character of aromaticity. The linear relationships as well as revealed between NICS(1)zz and both pyramidality nitrogen atom, ΣN(C₂H₅)₂ and dihedral angle, φ CAr – CAr -CCH₂ –N, to characterizing out-of-plane properties.These results demonstrated the nonplanar structure of o-DEAMPHs. Finally, when considering dependencies of NICS(1)zz, were excluded data for R=H, because the NICS(1) and NICS(1)zz values are the most negative for unsubstituted DEAMPH, indicating its highest aromaticity; that was not the case for NICS(0) index.

Keywords: aminomethylphenols, DFT, aromaticity, correlations

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Authors: H. Troudi, M. Ghiss, Z. Tourki, M. Ellejmi

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Packed columns of liquefied petroleum gas (LPG) consists of separating the liquid mixture of propane and butane to pure gas components by the distillation phenomenon. The flow of the gas and liquid inside the columns is operated by two ways: The co-current and the counter current operation. Heat, mass and species transfer between phases represent the most important factors that influence the choice between those two operations. In this paper, both processes are discussed using computational CFD simulation through ANSYS-Fluent software. Only 3D half section of the packed column was considered with one packed bed. The packed bed was characterized in our case as a porous media. The simulations were carried out at transient state conditions. A multi-component gas and liquid mixture were used out in the two processes. We utilized the Euler-Lagrange approach in which the gas was treated as a continuum phase and the liquid as a group of dispersed particles. The heat and the mass transfer process was modeled using multi-component droplet evaporation approach. The results show that the counter-current process performs better than the co-current, although such limitations of our approach are noted. This comparison gives accurate results for computations times higher than 2 s, at different gas velocity and at packed bed porosity of 0.9.

Keywords: co-current, counter-current, Euler-Lagrange model, heat transfer, mass transfer

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Authors: Chu Liu

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With the development of society and the changes of the times, the requirements for the cultivation of learners are different. In the 21st century, STEM education has become a boom in the development of education in various countries, aiming to improve the comprehensive ability of learners in science, technology, engineering, and mathematics. The rise of robot education provides an effective way for STEM education to cultivate computational thinking ability, interdisciplinary ability, problem-solving ability, and teamwork ability. Although robot education has been developed in China for several years, it still lacks a standard curriculum system. This article uses programming software as a platform, through the research and analysis of 'Basic Education Information Technology Curriculum Standards (2012 Edition)', combines with the actual learning situation of learners, tries to conduct teaching project design research, and aims at providing references for the teaching ideas and method of robot education courses. In contemporary society, technological advances increasingly require creativity. Innovative comprehensive talents urgently need a radical and effective education reform to keep up with social changes. So in this context, robot teaching design can be used for students. The tendency of creativity to influence is worth to be verified.

Keywords: STEM education, robot teaching, primary and secondary school students, tendency of creativity

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Authors: Lamla Thungathaa, Conrad Mahlasea, Lisa Ngcebesha

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1,4-Diamino-3,6-dinitropyrazolo[4,3-c]pyrazole (LLM-119) and its structural isomer 3,6-dinitropyrazolo[3,4-c]pyrazole-1,4(6H)-diamine were designed by structural reorientation of the fused pyrazole rings and their respective substituents (-NO2 and -NH2). Structural reorientation involves structural rearrangement which result in different structural isomers, employing this approach, six structural isomers of LLM-119 were achieved. The effect of structural reorientation (isomerisation and derivatives) on the enthalpy of formation, detonation properties, impact sensitivity, and density of these molecules is studied Computationally. The computational method used are detailed in the document and they yielded results that are close to the literature values with a relative error of 2% for enthalpy of formation, 2% for density, 0.05% for detonation velocity, and 4% for detonation pressure. The correlation of the structural reorientation to the calculated thermochemical and detonation properties of the molecules indicated that molecules with a -NO2 group attached to a Carbon atom and -NH2 connected to a Nitrogen atom maximize the enthalpy of formation and detonation velocity. The joining of pyrazole molecules has less effect on these parameters. It was seen that density and detonation pressure improved when both –NO2 or -NH2 functional groups were on the same side of the molecular structure. The structural reorientation gave rise to 3,4-dinitropyrazolo[3,4-c]pyrazole-1,6-diamine which exhibited optimal density and detonation performance compared to other molecules.

Keywords: LLM-119, fused rings, azole, structural isomers, detonation properties

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Authors: K. Veluraja

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Glycan of glycolipids and glycoproteins is playing a significant role in living systems particularly in molecular recognition processes. Molecular recognition processes are attributed to their occurrence on the surface of the cell, sequential arrangement and type of sugar molecules present in the oligosaccharide structure and glyosidic linkage diversity (glycoinformatics) and conformational diversity (glycoconformatics). Molecular Dynamics Simulation study is a theoretical-cum-computational tool successfully utilized to establish glycoconformatics of glycan. The study on various oligosaccharides of glycan clearly indicates that oligosaccharides do exist in multiple conformational states and these conformational states arise due to the flexibility associated with a glycosidic torsional angle (φ,ψ) . As an example: a single disaccharide structure NeuNacα(2-3) Gal exists in three different conformational states due to the differences in the preferential value of glycosidic torsional angles (φ,ψ). Hence establishing three dimensional structural and conformational models for glycan (cartesian coordinates of every individual atoms of an oligosaccharide structure in a preferred conformation) is quite crucial to understand various molecular recognition processes such as glycan-toxin interaction and glycan-virus interaction. The gycoconformatics models obtained for various glycan through Molecular Dynamics Simulation stored in our 3DSDSCAR (3DSDSCAR.ORG) a public domain database and its utility value in understanding the molecular recognition processes and in drug design venture will be discussed.

Keywords: glycan, glycoconformatics, molecular dynamics simulation, oligosaccharide

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Authors: Andrew R. Winters, Gregor J. Gassner

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A high-order numerical magentohydrodynamics (MHD) solver built upon a non-linear entropy stable numerical flux function that supports eight traveling wave solutions will be described. The method is designed to treat the divergence-free constraint on the magnetic field in a similar fashion to a hyperbolic divergence cleaning technique. The solver is especially well-suited for flows involving strong discontinuities due to its strong stability without the need to enforce artificial low density or energy limits. Furthermore, a new formulation of the numerical algorithm to guarantee positivity of the pressure during the simulation is described and presented. By construction, the solver conserves mass, momentum, and energy and is entropy stable. High spatial order is obtained through the use of a third order limiting technique. High temporal order is achieved by utilizing the family of strong stability preserving (SSP) Runge-Kutta methods. Main attributes of the solver are presented as well as details on an implementation of the new solver into the multi-physics, multi-scale simulation code FLASH. The accuracy, robustness, and computational efficiency is demonstrated with a variety of numerical tests. Comparisons are also made between the new solver and existing methods already present in FLASH framework.

Keywords: entropy stability, finite volume scheme, magnetohydrodynamics, pressure positivity

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Authors: Ammara Mehmood, Aneela Zameer, Muhammad Asif Zahoor Raja, Muhammad Faisal Fateh

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In this work, the strength of bio-inspired computational intelligence based technique is exploited for parameter estimation for the periodic signals using Continuous Differential Evolution (CDE) by defining an error function in the mean square sense. Multidimensional and nonlinear nature of the problem emerging in sinusoidal signal models along with noise makes it a challenging optimization task, which is dealt with robustness and effectiveness of CDE to ensure convergence and avoid trapping in local minima. In the proposed scheme of Continuous Differential Evolution based Signal Parameter Estimation (CDESPE), unknown adjustable weights of the signal system identification model are optimized utilizing CDE algorithm. The performance of CDESPE model is validated through statistics based various performance indices on a sufficiently large number of runs in terms of estimation error, mean squared error and Thiel’s inequality coefficient. Efficacy of CDESPE is examined by comparison with the actual parameters of the system, Genetic Algorithm based outcomes and from various deterministic approaches at different signal-to-noise ratio (SNR) levels.

Keywords: parameter estimation, bio-inspired computing, continuous differential evolution (CDE), periodic signals

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Authors: Hee Soo Kim, Ha Young Kyung

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Happiness and pleasure are a result of dopamine, oxytocin, serotonin, and endorphin levels in the body. In order to increase the four neurochemical levels, it is important to associate daily activities with its corresponding neurochemical releases. This includes setting goals, maintaining social relationships, laughing frequently, and exercising regularly. The likelihood of experiencing happiness increases when all four neurochemicals are released at the optimal level. The achievement of happiness is important because it increases healthiness, productivity, and the ability to overcome adversity. To process emotions, electrical brain waves, brain structure, and neurochemicals must be analyzed. This research uses Chemcraft and Avogadro to determine the theoretical and chemical properties of the four neurochemical molecules. Each neurochemical molecule’s thermodynamic stability is calculated to observe the efficiency of the molecules. The study found that among dopamine, oxytocin, serotonin, alpha-, beta-, and gamma-endorphin, beta-endorphin has the lowest optimized energy of 388.510 kJ/mol. Beta-endorphin, a neurotransmitter involved in mitigating pain and stress, is the most thermodynamically stable and efficient molecule that is involved in the process of happiness. Through examining such properties of happiness neurotransmitters, the science of happiness is better understood.

Keywords: happiness, neurotransmitters, positive psychology, dopamine, oxytocin, serotonin, endorphins

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Authors: Ali Reza Tahavvor‚ Saeed Hosseini, Behnam Amiri

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Concentric and eccentric annulus is used frequently in technical and industrial applications such as nuclear reactors, thermal storage system and etc. In this paper, computational fluid dynamics (CFD) is used to investigate two dimensional free convection of laminar flow in annulus with isotherm cylinders surface and cooler inner surface. Problem studied in thirty different cases. Due to natural convection continuity and momentum equations are coupled and must be solved simultaneously. Finite volume method is used for solving governing equations. The purpose was to obtain the eccentricity effect on Nusselt number in different Rayleight numbers, so streamlines and temperature fields must be determined. Results shown that the highest Nusselt number values occurs in degree of eccentricity equal to 0.5 upward for inner cylinder and degree of eccentricity equal to 0.3 upward for outer cylinder. Side eccentricity reduces the outer cylinder Nusselt number but increases inner cylinder Nusselt number. The trend in variation of Nusselt number with respect to eccentricity remain similar in different Rayleight numbers. Correlations are included to calculate the Nusselt number of the cylinders.

Keywords: natural convection, concentric, eccentric, Nusselt number, annulus

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Authors: Raj K. Gupta, X. Gary Tan, Andrzej Przekwas

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Bomb blasts from Improvised Explosive Devices (IEDs) account for vast majority of terrorist attacks worldwide. Injuries caused by IEDs result from a combination of the primary blast wave, penetrating fragments, and human body accelerations and impacts. This paper presents a multiscale computational model of coupled blast physics, whole human body biodynamics and injury biomechanics of sensitive organs. The disparity of the involved space- and time-scales is used to conduct sequential modeling of an IED explosion event, CFD simulation of blast loads on the human body and FEM modeling of body biodynamics and injury biomechanics. The paper presents simulation results for blast-induced brain injury coupling macro-scale brain biomechanics and micro-scale response of sensitive neuro-axonal structures. Validation results on animal models and physical surrogates are discussed. Results of our model can be used to 'replicate' filed blast loadings in laboratory controlled experiments using animal models and in vitro neuro-cultures.

Keywords: blast waves, improvised explosive devices, injury biomechanics, mathematical models, traumatic brain injury

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Authors: Tugbanur Ozen Balaban, Gultekin Tarcan, Unsal Gemici, Mumtaz Colak, I. Hakki Karamanderesi

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Buyuk Menderes Graben is located in the Western Anatolia (Turkey). The graben has become the largest industrial and agricultural area with a total population exceeding 3.000.000. There are two big cities within the study areas from west to east as Aydın and Denizli. The study area is very rich with regard to cold ground waters and thermal waters. Electrical production using geothermal potential has become very popular in the last decades in this area. Buyuk Menderes Graben is a tectonically active extensional region and is undergoing a north–south extensional tectonic regime which commenced at the latest during Early Middle Miocene period. The basement of the study area consists of Menderes massif rocks that are made up of high-to low-grade metamorphics and they are aquifer for both cold ground waters and thermal waters depending on the location. Neogene terrestrial sediments, which are mainly composed by alluvium fan deposits unconformably cover the basement rocks in different facies have very low permeability and locally may act as cap rocks for the geothermal systems. The youngest unit is Quaternary alluvium which is the shallow regional aquifer consists of Holocene alluvial deposits in the study area. All the waters are of meteoric origin and reflect shallow or deep circulation according to the 8O, 2H and 3H contents. Meteoric waters move to deep zones by fractured system and rise to the surface along the faults. Water samples (drilling well, spring and surface waters) and local seawater were collected between 2010 and 2012 years. Geochemical modeling was calculated distribution of the aqueous species and exchange processes by using PHREEQCi speciation code. Geochemical analyses show that cold ground water types are evolving from Ca–Mg–HCO3 to Na–Cl–SO4 and geothermal aquifer waters reflect the water types of Na-Cl-HCO3 in Aydın. Water types of Denizli are Ca-Mg-HCO3 and Ca-Mg-HCO3-SO4. Thermal water types reflect generally Na-HCO3-SO4. The B versus Cl rates increase from east to west with the proportion of seawater introduced into the fresh water aquifers and geothermal reservoirs. Concentrations of some elements (As, B, Fe and Ni) are higher than the tolerance limit of the drinking water standard of Turkey (TS 266) and international drinking water standards (WHO, FAO etc).

Keywords: Buyuk Menderes, isotope chemistry, geochemical modelling, water quality

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Authors: Jianuo Sun, Jinghan Wang, Sirui Zhang, Chenhan Xu, Hongxia Hao, Hong Zhou

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In recent years, the diversification and industrialization of drug-related crimes have posed significant threats to public health and safety globally. The widespread and increasingly younger demographics of drug users and the persistence of drug-impaired driving incidents underscore the urgency of this issue. Drug detection, a specialized forensic activity, is pivotal in identifying and analyzing substances involved in drug crimes. It relies on pharmacological and chemical knowledge and employs analytical chemistry and modern detection techniques. However, current drug detection methods are limited by their inability to perform semi-quantitative, real-time field analyses. They require extensive, complex laboratory-based preprocessing, expensive equipment, and specialized personnel and are hindered by long processing times. This study introduces an alternative approach using nucleic acid aptamers and Aggregation-Induced Emission (AIE) technology. Nucleic acid aptamers, selected artificially for their specific binding to target molecules and stable spatial structures, represent a new generation of biosensors following antibodies. Rapid advancements in AIE technology, particularly in tetraphenyl ethene-based luminous, offer simplicity in synthesis and versatility in modifications, making them ideal for fluorescence analysis. This work successfully synthesized, isolated, and purified an AIE molecule and constructed a probe comprising the AIE molecule, nucleic acid aptamers, and exonuclease for cocaine detection. The probe demonstrated significant relative fluorescence intensity changes and selectivity towards cocaine over other drugs. Using 4-Butoxytriethylammonium Bromide Tetraphenylethene (TPE-TTA) as the fluorescent probe, the aptamer as the recognition unit, and Exo I as an auxiliary, the system achieved rapid detection of cocaine within 5 mins in aqueous and urine, with detection limits of 1.0 and 5.0 µmol/L respectively. The probe-maintained stability and interference resistance in urine, enabling quantitative cocaine detection within a certain concentration range. This fluorescent sensor significantly reduces sample preprocessing time, offers a basis for rapid onsite cocaine detection, and promises potential for miniaturized testing setups.

Keywords: drug detection, aggregation-induced emission (AIE), nucleic acid aptamer, exonuclease, cocaine

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Authors: Yihenew Simegniew Birhan, Hsieh Chih Tsai

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The recent advancements in synthetic chemistry and nanotechnology fostered the development of different nanocarriers for enhanced intracellular delivery of pharmaceutical agents to tumor cells. Polymeric micelles (PMs), characterized by small size, appreciable drug loading capacity (DLC), better accumulation in tumor tissue via enhanced permeability and retention (EPR) effect, and the ability to avoid detection and subsequent clearance by the mononuclear phagocyte (MNP) system, are convenient to improve the poor solubility, slow absorption and non-selective biodistribution of payloads embedded in their hydrophobic cores and hence, enhance the therapeutic efficacy of chemotherapeutic agents. Recently, redox-responsive polymeric micelles have gained significant attention for the delivery and controlled release of anticancer drugs in tumor cells. In this study, we synthesized redox-responsive diselenide bond containing amphiphilic polymer, Bi(mPEG-PLGA)-Se₂ from mPEG-PLGA, and 3,3'-diselanediyldipropanoic acid (DSeDPA) using DCC/DMAP as coupling agents. The successful synthesis of the copolymers was verified by different spectroscopic techniques. Above the critical micelle concentration, the amphiphilic copolymer, Bi(mPEG-PLGA)-Se₂, self-assembled into stable micelles. The DLS data indicated that the hydrodynamic diameter of the micelles (123.9 ± 0.85 nm) was suitable for extravasation into the tumor cells through the EPR effect. The drug loading content (DLC) and encapsulation efficiency (EE) of DOX-loaded micelles were found to be 6.61 wt% and 54.9%, respectively. The DOX-loaded micelles showed initial burst release accompanied by sustained release trend where 73.94% and 69.54% of encapsulated DOX was released upon treatment with 6mM GSH and 0.1% H₂O₂, respectively. The biocompatible nature of Bi(mPEG-PLGA)-Se₂ copolymer was confirmed by the cell viability study. In addition, the DOX-loaded micelles exhibited significant inhibition against HeLa cells (44.46%), at a maximum dose of 7.5 µg/mL. The fluorescent microscope images of HeLa cells treated with 3 µg/mL (equivalent DOX concentration) revealed efficient internalization and accumulation of DOX-loaded Bi(mPEG-PLGA)-Se₂ micelles in the cytosol of cancer cells. In conclusion, the intelligent, biocompatible, and the redox stimuli-responsive behavior of Bi(mPEG-PLGA)-Se₂ copolymer marked the potential applications of diselenide-linked mPEG-PLGA micelles for the delivery and on-demand release of chemotherapeutic agents in cancer cells.

Keywords: anticancer drug delivery, diselenide bond, polymeric micelles, redox-responsive

Procedia PDF Downloads 108

Authors: Bâlc Denisa-Maria

Abstract:

This paper aims to present some ways of preserving a language heritage in the global era. Teaching a second language to foreign students does not imply only teaching the grammar and the vocabulary in order to reach the 4 skills, but it means constant work on developing strategies to make the students aware of the heritage that the language they learn has. Teachers and professors need to be aware of the fact that language is in constant change, they need to adjust their techniques to the digital era, but they also have to be aware of the changes, the good and the bad parts of globalizations. How is it possible to preserve the patrimony of a certain language in a globalized era? What transformations does a language face in time? What does it mean to preserve the heritage of a language through L2 teaching? What makes a language special? What impact does it have on the foreign students? How can we, as teachers, preserve the heritage of our language? Would it be everything about books, films, music, cultural events or what else? How is it possible to include digital programs in your teaching and preserving the patrimony of a language at the same time? How does computational linguistics help us in teaching a certain language? All these questions will be tackled during the essay, with special accent on the definition of a language heritage, the new perspectives for teachers/ professors, everything in a multimodal and complex way of presenting the context. The objectives of this research are: - to present some ways of preserving the heritage of a certain language against globalization - to illustrate what preservation means for L2 teaching - to encourage teachers to be aware of their language patrimony The main contributions of my research are on moving the discussion of preserving a certain language patrimony in the context of L2 teaching.

Keywords: preservation, globalization, language heritage, L2 teaching

Procedia PDF Downloads 58

Authors: Jae-Young Lee, Woo-Young Jung, Myeong-Jun Nam

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Water hammer is a hydraulic transient problem which is commonly encountered in the penstocks of hydropower plants. The numerical model was developed to estimate the transient behavior of pressure waves in pipe systems. The computational algorithm was proposed to model the water hammer phenomenon in a pipe system with pump shutdown at midstream and sudden valve closure at downstream. To predict the pressure head and flow velocity as a function of time as a result of rapidly closing a valve and pump shutdown, two boundary conditions at the ends considering pump operation and valve control can be implemented as specified equations of the pressure head and flow velocity based on the characteristics method. It was shown that the effects of transient flow make it determine the needs for protection devices, such as surge tanks, surge relief valves, or air valves, at various points in the system against overpressure and low pressure. It produced reasonably good performance with the results of the proposed transient model for pipeline systems. The proposed numerical model can be used as an efficient tool for the safety assessment of hydropower plants due to water hammer.

Keywords: water hammer, hydraulic transient, pipe systems, characteristics method

Procedia PDF Downloads 131

Authors: Burak Bal

Abstract:

Mechanical characterization tests might come with a remarkable cost of time and money for both companies and academics. The inquiry to transform laboratory experiments to the computational media is getting a trend; accordingly, the literature supplies many analytical ways to explain the mechanics of deformation. In our work, we focused on the crystal plasticity finite element modeling (CPFEM) analysis on various materials in various crystal structures to predict the stress-strain curve without tensile tests. For FEM analysis, which we used in this study was ABAQUS, a standard user-defined material subroutine (UMAT) was prepared. The geometry of a specimen was created via DREAM 3D software with the inputs of Euler angles taken by Electron Back-Scattered Diffraction (EBSD) technique as orientation, or misorientation angles. The synthetic crystal created with DREAM 3D is also meshed in a way the grains inside the crystal meshed separately, and the computer can realize interaction of inter, and intra grain structures. The mechanical deformation parameters obtained from the literature put into the Fortran based UMAT code to describe how material will response to the load applied from specific direction. The mechanical response of a synthetic crystal created with DREAM 3D agrees well with the material response in the literature.

Keywords: crystal plasticity finite element modeling, ABAQUS, Dream.3D, microstructure

Procedia PDF Downloads 148

Authors: Sara Moridpour

Abstract:

To meet emerging industry needs, engineering students must learn different software packages and enhance their computational skills. Traditionally, face-to-face is selected as the preferred approach to teaching software packages. Face-to-face tutorials and workshops provide an interactive environment for learning software packages where the students can communicate with the teacher and interact with other students, evaluate their skills, and receive feedback. However, COVID-19 significantly limited face-to-face learning and teaching activities at universities. Worldwide lockdowns and the shift to online and remote learning and teaching provided the opportunity to introduce different strategies to enhance the interaction among students and teachers in online and virtual environments and improve the learning and teaching of software packages in online and blended teaching methods. This paper introduces a blended strategy to teach engineering software packages to undergraduate students. This article evaluates the effectiveness of the proposed blended learning and teaching strategy in students’ learning by comparing the impact of face-to-face, online and the proposed blended environments on students’ software skills. The paper evaluates the students’ software skills and their software learning through an authentic assignment. According to the results, the proposed blended teaching strategy successfully improves the software learning experience among undergraduate engineering students.

Keywords: teaching software packages, undergraduate students, blended learning and teaching, authentic assessment

Procedia PDF Downloads 112

Authors: Jay N. Vyas, Sachin Daxini

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Numerical simulation techniques are widely used now in product development and testing instead of expensive, time-consuming and sometimes dangerous laboratory experiments. Numerous numerical methods are available for performing simulation of physical problems of different engineering fields. Grid based methods, like Finite Element Method, are extensively used in performing various kinds of static, dynamic, structural and non-structural analysis during product development phase. Drawbacks of grid based methods in terms of discontinuous secondary field variable, dealing fracture mechanics and large deformation problems led to development of a relatively a new class of numerical simulation techniques in last few years, which are popular as Meshless methods or Meshfree Methods. Meshless Methods are expected to be more adaptive and flexible than Finite Element Method because domain descretization in Meshless Method requires only nodes. Present paper introduces Meshless Methods and differentiates it with Finite Element Method in terms of following aspects: Shape functions used, role of weight function, techniques to impose essential boundary conditions, integration techniques for discrete system equations, convergence rate, accuracy of solution and computational effort. Capabilities, benefits and limitations of Meshless Methods are discussed and concluded at the end of paper.

Keywords: numerical simulation, Grid-based methods, Finite Element Method, Meshless Methods

Procedia PDF Downloads 384

Authors: Prashansa Singh, Manjot Kaur, Rohit Bajaj

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The proliferation of wireless sensor networks and Internet of Things (IoT) devices in the quickly changing digital landscape has highlighted the urgent need for strong security solutions that can handle these systems’ limited resources. A key solution to this problem is the emergence of ultralightweight security protocols, which provide strong security features while respecting the strict computational, energy, and memory constraints imposed on these kinds of devices. This in-depth analysis explores the field of ultralightweight security protocols, offering a thorough examination of their evolution, salient features, and the particular security issues they resolve. We carefully examine and contrast different protocols, pointing out their advantages and disadvantages as well as the compromises between resource limitations and security resilience. We also study these protocols’ application domains, including the Internet of Things, RFID systems, and wireless sensor networks, to name a few. In addition, the review highlights recent developments and advancements in the field, pointing out new trends and possible avenues for future research. This paper aims to be a useful resource for researchers, practitioners, and developers, guiding the design and implementation of safe, effective, and scalable systems in the Internet of Things era by providing a comprehensive overview of ultralightweight security protocols.

Keywords: wireless sensor network, machine-to-machine, MQTT broker, server, ultralightweight, TCP/IP

Procedia PDF Downloads 74

Authors: Tang Wei, Yang Xiaofeng, Gui Yewei, Du Yanxia

Abstract:

Complex lifting entry was selected for precise landing performance during the Mars Science Laboratory entry. This study aims to develop the three-dimensional numerical method for precise computation and the surface panel method for rapid engineering prediction. Detailed flow field analysis for Mars exploration mission was performed by carrying on a series of fully three-dimensional Navier-Stokes computations. The static aerodynamic performance was then discussed, including the surface pressure, lift and drag coefficient, lift-to-drag ratio with the numerical and engineering method. Computation results shown that the shock layer is thin because of lower effective specific heat ratio, and that calculated results from both methods agree well with each other, and is consistent with the reference data. Aerodynamic performance analysis shows that CG location determines trim characteristics and pitch stability, and certain radially and axially shift of the CG location can alter the capsule lifting entry performance, which is of vital significance for the aerodynamic configuration des0ign and inner instrument layout of the Mars entry capsule.

Keywords: Mars entry capsule, static aerodynamics, computational fluid dynamics, hypersonic

Procedia PDF Downloads 296

Authors: Hao Yuan, Yongjian Shen, Xiangjun He, Yuheng Li, Zhouzhou Zhang, Pengyu Zhang, Minkang Cai

Abstract:

Remote sensing data can provide support for decision-making in disaster assessment or disaster relief. The traditional processing methods of sensitive targets in remote sensing mapping are mainly based on manual retrieval and image editing tools, which are inefficient. Methods based on deep learning for sensitive target hiding are faster and more flexible. But these methods have disadvantages in training time and cost of calculation. This paper proposed a target hiding model Self Attention (SA) Deepfill, which used self-attention modules to replace part of gated convolution layers in image inpainting. By this operation, the calculation amount of the model becomes smaller, and the performance is improved. And this paper adds free-form masks to the model’s training to enhance the model’s universal. The experiment on an open remote sensing dataset proved the efficiency of our method. Moreover, through experimental comparison, the proposed method can train for a longer time without over-fitting. Finally, compared with the existing methods, the proposed model has lower computational weight and better performance.

Keywords: remote sensing mapping, image inpainting, self-attention mechanism, target hiding

Procedia PDF Downloads 128

Authors: Makito Sakai, Takahiro Kiwata, Takumi Awa, Hiroshi Teramoto, Takaaki Kono, Kuniaki Toyoda

Abstract:

Using experimental and numerical results, this paper describes the effects of tabs on the flow characteristics of a plane jet at comparatively low Reynolds numbers while focusing on the velocity field and the vortical structure. The flow visualization and velocity measurements were respectively carried out using laser Doppler velocimetry (LDV) and particle image velocimetry (PIV). In addition, three-dimensional (3D) plane jet numerical simulations were performed using ANSYS Fluent, a commercially available computational fluid dynamics (CFD) software application. We found that the spreads of jets perturbed by large delta tabs and round tabs were larger than those produced by the other tabs tested. Additionally, it was determined that a plane jet with square tabs had the smallest jet spread downstream, and the jet’s centerline velocity was larger than those of jets perturbed by the other tabs tested. It was also observed that the spanwise vortical structure of a plane jet with tabs disappeared completely. Good agreement was found between the experimental and numerical simulation velocity profiles in the area near the nozzle exit when the laminar flow model was used. However, we also found that large eddy simulation (LES) is better at predicting the developing flow field of a plane jet than the laminar and the standard k-ε turbulent models.

Keywords: plane jet, flow control, tab, flow measurement, numerical simulation

Procedia PDF Downloads 331