Search results for: molecular simulations

Authors: Changho Han, Jaemin Lee, Li Hua, Seokkwon Jeong

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Design of membership function ranges in fuzzy logic control (FLC) is presented for robust control of a variable speed refrigeration system (VSRS). The criterion values of the membership function ranges can be carried out from the static experimental data, and two different values are offered to compare control performance. Some simulations and real experiments for the VSRS were conducted to verify the validity of the designed membership functions. The experimental results showed good agreement with the simulation results, and the error change rate and its sampling time strongly affected the control performance at transient state of the VSRS.

Keywords: variable speed refrigeration system, fuzzy logic control, membership function range, control performance

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Authors: Ho-Nyeon Lee

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We propose to use a gradual-refractive-index dielectric (GRID) as a simple and efficient light-outcoupling method for organic light-emitting diodes (OLEDs). Using the simple GRIDs, we could improve the light outcoupling efficiency of OLEDs rather than relying on difficult nano-patterning processes. Through numerical simulations using a finite-difference time-domain (FDTD) method, the feasibility of the GRID structure was examined and the design parameters were extracted. The outcoupling enhancement effects due to the GRIDs were proved through severe experimental works. The GRIDs were adapted to bottom-emission OLEDs and top-emission OLEDs. For bottom-emission OLEDs, the efficiency was improved more than 20%, and for top-emission OLEDs, more than 40%. The detailed numerical and experimental results will be presented at the conference site.

Keywords: efficiency, GRID, light outcoupling, OLED

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Authors: Sharat Chandra, Zilong Wang, Ru-Rong Ji, Andrey Bortsov

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Chronic pain (CP) therapeutic approaches have limited efficacy. As a result, doctors are prescribing opioids for chronic pain, leading to opioid overuse, abuse, and addiction epidemic. Therefore, the development of effective and safe CP drugs remains an unmet medical need. Voltage-gated sodium (Nav) channels act as cardiovascular and neurological disorder’s molecular targets. Nav channels selective inhibitors are hard to design because there are nine closely-related isoforms (Nav1.1-1.9) that share the protein sequence segments. We are targeting the Nav1.7 found in the peripheral nervous system and engaged in the perception of pain. The objective of this project was to screen a 1.5 million compound library for identification of inhibitors for Nav1.7 with analgesic effect. In this study, we designed a protocol for identification of isoform-selective inhibitors of Nav1.7, by utilizing the prior information on isoform-selective antagonists. First, a similarity search was performed; then the identified hits were docked into a binding site on the fourth voltage-sensor domain (VSD4) of Nav1.7. We used the FTrees tool for similarity searching and library generation; the generated library was docked in the VSD4 domain binding site using FlexX and compounds were shortlisted using a FlexX score and SeeSAR hyde scoring. Finally, the top 25 compounds were tested with molecular dynamics simulation (MDS). We reduced our list to 9 compounds based on the MDS root mean square deviation plot and obtained them from a vendor for in vitro and in vivo validation. Whole-cell patch-clamp recordings in HEK-293 cells and dorsal root ganglion neurons were conducted. We used patch pipettes to record transient Na⁺ currents. One of the compounds reduced the peak sodium currents in Nav1.7-HEK-293 stable cell line in a dose-dependent manner, with IC50 values at 0.74 µM. In summary, our computer-aided analgesic discovery approach allowed us to develop pre-clinical analgesic candidate with significant reduction of time and cost.

Keywords: chronic pain, voltage-gated sodium channel, isoform-selective antagonist, similarity search, virtual screening, analgesics development

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Authors: Ariesny Vera, Rodrigo Montecinos

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

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

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Authors: Ross Guest, Bjarne Jensen

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This paper analyses a potentially new consumption dividend from lower fertility arising from imperfect labour substitution by age. A smaller proportion of young workers relative to older workers raises relative youth wages given imperfect labour substitution by age. Discounted lifetime labour income rises which provides a consumption dividend. Simulation results are reported for the four Scandinavian countries, adopting a simple overlapping generations model. Imperfect labour substitution is modelled using a CRESH functional form of an aggregate labour index. The magnitudes of this new consumption dividend from a Low fertility projection compared with a high fertility projection are found to be approximately 4 percent annually, on average over the Scandinavian countries in the very long run, but somewhat lower in the short term. There is some sensitivity to the interest rate and the degree of consumption smoothing.

Keywords: fertility, consumption, productivity, labour substitution

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Authors: Sendi Zohra, Belhadjsalah Hedi, Labergere Carl, Saanouni Khemais

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The modeling of mechanical problems including both material and geometric nonlinearities with Finite Element Method (FEM) remains challenging. Meshless methods offer special properties to get rid of well-known drawbacks of the FEM. The main objective of Meshless Methods is to eliminate the difficulty of meshing and remeshing the entire structure by simply insertion or deletion of nodes, and alleviate other problems associated with the FEM, such as element distortion, locking and others. In this study, a robust numerical implementation of an Element Free Galerkin Method for an elastoplastic coupled to damage problem is presented. Several results issued from the numerical simulations by a DynamicExplicit resolution scheme are analyzed and critically compared with Element Finite Method results. Finally, different numerical examples are carried out to demonstrate the efficiency of this method.

Keywords: damage, dynamic explicit, elastoplasticity, isotropic hardening, meshless

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Authors: Riku Hayashida, Tomoaki Hashimoto

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This paper provides a robust stabilization method for rotational motion of underwater robots against parameter uncertainties. Underwater robots are expected to be used for various work assignments. The large variety of applications of underwater robots motivates researchers to develop control systems and technologies for underwater robots. Several control methods have been proposed so far for the stabilization of nominal system model of underwater robots with no parameter uncertainty. Parameter uncertainties are considered to be obstacles in implementation of the such nominal control methods for underwater robots. The objective of this study is to establish a robust stabilization method for rotational motion of underwater robots against parameter uncertainties. The effectiveness of the proposed method is verified by numerical simulations.

Keywords: robust control, stabilization method, underwater robot, parameter uncertainty

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Authors: Alhusein Almahjoub, Dongyu Qiu

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This paper deals with the random access procedure in next-generation networks and presents the solution to reduce total service time (TST) which is one of the most important performance metrics in current and future internet of things (IoT) based networks. The proposed solution focuses on the calculation of optimal transmission probability which maximizes the success probability and reduces TST. It uses the information of several idle preambles in every time slot, and based on it, it estimates the number of backlogged IoT devices using Naïve Bayes estimation which is a type of supervised learning in the machine learning domain. The estimation of backlogged devices is necessary since optimal transmission probability depends on it and the eNodeB does not have information about it. The simulations are carried out in MATLAB which verify that the proposed solution gives excellent performance.

Keywords: random access, LTE/LTE-A, 5G, machine learning, Naïve Bayes estimation

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Authors: D. H. Park, Y. H. Tak, H. H. Kwon, G. J. Kwon, H. G. Kim

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This study focused on developing forging technology of a large-diameter cam ring gear from the small bar. The analyses of temperature variation and deformation behavior of the material are important to obtain the optimal forging products. The hot compression test was carried out to know formability at high temperature. In order to define the optimum forging conditions including material temperature, strain and forging load, the finite element method was used to simulate the forging process of cam ring gear parts. Test results were in good agreement with the simulations. An existing cam ring gear is presented the chips generated by cutting the rod material and the durability issues, but this would be to develop a large-diameter cam ring gear forging parts for truck in order to solve the durability problem and the material waste.

Keywords: forging technology, cam ring, gear, truck, small bar

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Authors: Mohammad Ghavami, Reza S. Dilmaghani

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This paper presents an adaptive framework for modelling financial markets using equity risk premiums, risk free rates and volatilities. The recorded economic factors are initially used to train four adaptive filters for a certain limited period of time in the past. Once the systems are trained, the adjusted coefficients are used for modelling and prediction of an important financial market index. Two different approaches based on least mean squares (LMS) and recursive least squares (RLS) algorithms are investigated. Performance analysis of each method in terms of the mean squared error (MSE) is presented and the results are discussed. Computer simulations carried out using recorded data show MSEs of 4% and 3.4% for the next month prediction using LMS and RLS adaptive algorithms, respectively. In terms of twelve months prediction, RLS method shows a better tendency estimation compared to the LMS algorithm.

Keywords: adaptive methods, LSE, MSE, prediction of financial Markets

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Authors: Dawit Burusie Abdi, Mamidala Jagadesh Kumar

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In this paper, using 2D TCAD simulations, the application of a dual material gate (DMG) for suppressing ambipolar conduction in a tunnel field effect transistor (TFET) is demonstrated. Using the proposed DMG concept, the ambipolar conduction can be effectively suppressed even if the drain doping is as high as that of the source doping. Achieving this symmetrical doping, without the ambipolar conduction in TFETs, gives the advantage of realizing both n-type and p-type devices with the same doping sequences. Furthermore, the output characteristics of the DMG TFET exhibit a good saturation when compared to that of the gate-drain underlap approach. This improved behavior of the DMG TFET makes it a good candidate for inverter based logic circuits.

Keywords: dual material gate, suppressing ambipolar current, symmetrically doped TFET, tunnel FETs, PNPN TFET

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Authors: Elif Tugce Aksun Tumerkan, Chris Lowe, Hannah Krupa

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Fluorescent proteins are self-sufficient in forming chromophores with a visible wavelength from 3 amino acids sequence within their own polypeptide structure. This chromophore – a molecule that absorbs a photon of light and exhibits an energy transition equal to the energy of the absorbed photon. Fluorescent proteins (FPs) consisted of a chain of 238 amino acid residues and composed of 11 beta strands shaped in a cylinder surrounding an alpha helix structure. A better understanding of the system of the chromospheres and the increasing advance in protein engineering in recent years, the properties of FPs offers the potential for new applications. They have used sensors and probes in molecular biology and cell-based research that giving a chance to observe these FPs tagged cell localization, structural variation and movement. For clarifying functional uses of fluorescent proteins, electrophoretic properties of these proteins are one of the most important parameters. Sodium dodecyl sulphate polyacrylamide gel electrophoresis (SDS-PAGE) analysis is used for determining electrophoretic properties commonly. While there are many techniques are used for determining the functionality of protein-based research, SDS-PAGE analysis can only provide a molecular level assessment of the proteolytic fragments. Before SDS-PAGE analysis, fluorescent proteins need to successfully purified. Due to directly purification of the target, FPs is difficult from the animal, gene expression is commonly used which must be done by transformation with the plasmid. Furthermore, used gel within electrophoresis and staining agents properties have a key role. In this review, the different factors that have the impact on the electrophoretic properties of fluorescent proteins explored. Fluorescent protein separation and purification are the essential steps before electrophoresis that should be done very carefully. For protein purification, gene expression process and following steps have a significant function. For successful gene expression, the properties of selected bacteria for expression, used plasmid are essential. Each bacteria has own characteristics which are very sensitive to gene expression, also used procedure is the important factor for fluorescent protein expression. Another important factors are gel formula and used staining agents. Gel formula has an effect on the specific proteins mobilization and staining with correct agents is a key step for visualization of electrophoretic bands of protein. Visuality of proteins can be changed depending on staining reagents. Apparently, this review has emphasized that gene expression and purification have a stronger effect than electrophoresis protocol and staining agents.

Keywords: cell biology, gene expression, staining agents, SDS-page

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Authors: Bo Keun Lee, Doo Yeon Kwon, Ji Hoon Park, Gun Hee Lee, Ji Hye Baek, Heung Jae Chun, Young Joo Koh, Moon Suk Kim

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Thermo-responsive materials are viscoelastic materials that undergo a sol-to-gel phase transition at a specific temperature and many materials have been developed. MPEG-b-PCL (MPC) as a thermo-responsive material contained hydrophilic and hydrophobic segments and it formed an ordered crystalline structure of hydrophobic PCL segments in aqueous solutions. The ordered crystalline structure packed tightly or aggregated and finally induced an aggregated gel through intra- and inter-molecular interactions as a function of temperature. Thus, we introduced anionic and cationic groups into the end positions of the PCL chain to alter the hydrophobicity of the PCL segment. Introducing anionic and cationic groups into the PCL end position altered their solubility by changing the crystallinity and hydrophobicity of the PCL block domains. These results indicated that the properties of the end group in the hydrophobic PCL blockand the balance between hydrophobicity and hydrophilicity affect thermo-responsivebehavior of the copolymers in aqueous solutions. Thus, we concluded that determinant of the temperature-dependent thermo-responsive behavior of MPC depend on the ionic end group in the PCL block. So, we introduced zwitterionic end groups to investigate the thermo-responsive behavior of MPC. Methoxypoly(ethylene oxide) and ε-caprolactone (CL) were randomly copolymerized that introduced varying hydrophobic PCL lengths and an MPC featuring a zwitterionic sulfobetaine (MPC-ZW) at the chain end of the PCL segment. The MPC and MPC-ZW copolymers were obtained formed sol-state at room temperature when prepared as 20-wt% aqueous solutions. The solubility of MPC decreased when the PCL block was increased from molecular weight. The solubilization time of MPC-2.4k was around 20 min and MPC-2.8k, MPC-3.0k increased to 30 min and 1 h, respectively. MPC-3.6k was not solubilized. In case of MPC-ZW 3.6k, However, the zwitterion-modified MPC copolymers were solubilized in 3–5 min. This result indicates that the zwitterionic end group of the MPC-ZW diblock copolymer increased the aqueous solubility of the diblock copolymer even when the length of the hydrophobic PCL segment was increased. MPC and MPC-ZW diblock copolymers that featuring zwitterionic end groups were synthesized successfully. The sol-to-gel phase-transition was formed that specific temperature depend on the length of the PCL hydrophobic segments introduced and on the zwitterion groups attached to the MPC chain end. This result indicated that the zwitterionic end groups reduced the hydrophobicity in the PCL block and changed the solubilization. The MPC-ZW diblock copolymer can be utilized as a potential injectable drug and cell carrier.

Keywords: thermo-responsive material, zwitterionic, hydrophobic, crystallization, phase transition

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Authors: Mert Turanli, Hakan Temeltas

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In this paper, we present an adaptive controller for decentralized coordination problem of multiple non-holonomic agents. The performance of the presented Multi-Agent Bounded Gain Forgetting (BGF) Composite Adaptive controller is compared against the tracking error criterion with a Feedback Linearization controller. By using the method, the sensor nodes move and reconfigure themselves in a coordinated way in response to a sensed environment. The multi-agent coordination is achieved through Centroidal Voronoi Tessellations and Coverage Control. Also, a consensus protocol is used for synchronization of the parameter vectors. The two controllers are given with their Lyapunov stability analysis and their stability is verified with simulation results. The simulations are carried out in MATLAB and ROS environments. Better performance is obtained with BGF Adaptive Controller.

Keywords: adaptive control, centroidal voronoi tessellations, composite adaptation, coordination, multi robots

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Authors: Celal Dudak, Aslı Utku, Burak Yağlioğlu

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Uninterrupted and continuous satellite communication through the whole orbit time is becoming more indispensable every day. Data relay systems are developed and built for various high/low data rate information exchanges like TDRSS of USA and EDRSS of Europe. In these missions, a couple of task-dedicated communication satellites exist. In this regard, for Turkey a data relay system is attempted to be defined exchanging low data rate information (i.e. TTC) for Earth-observing LEO satellites appointing commercial GEO communication satellites all over the world. First, justification of this attempt is given, demonstrating duration enhancements in the link. Discussion of preference of RF communication is, also, given instead of laser communication. Then, preferred communication GEOs – including TURKSAT4A already belonging to Turkey- are given, together with the coverage enhancements through STK simulations and the corresponding link budget. Also, a block diagram of the communication system is given on the LEO satellite.

Keywords: communication, GEO satellite, data relay system, coverage

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Authors: Ibraheem K. Ibraheem

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The aim of this research is to design and implement line-tracking mobile robot. The robot must follow a line drawn on the floor with different color, avoids hitting moving object like another moving robot or walking people and achieves color sensing. The control system reacts by controlling each of the motors to keep the tracking sensor over the middle of the line. Proximity sensors used to avoid hitting moving objects that may pass in front of the robot. The programs have been written using micro c instructions, then converted into PIC16F887 ATmega48/88/168 microcontrollers counterparts. Practical simulations show that the walking robot accurately achieves line following action and exactly recognizes the colors and avoids any obstacle in front of it.

Keywords: color sensing, H-bridge, line following, mobile robot, PIC microcontroller, obstacle avoidance, phototransistor

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Authors: Daniel Tarrazó-Serrano, Sergio Pérez-López, Sergio Castiñeira-Ibáñez, Pilar Candelas, Constanza Rubio

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Zone Plates (ZPs) are used in many areas of physics where planar fabrication is advantageous in comparison with conventional curved lenses. There are several types of ZPs, such as the well-known Fresnel ZPs or the more recent Fractal ZPs and Fibonacci ZPs. The material selection of the lens plays a very important role in the beam modulation control. This work presents a comparison between two Fresnel ZP made from different materials in the ultrasound domain: Polylactic Acid (PLA) and brass. PLA is the most common material used in commercial 3D-printers due to its high design flexibility and low cost. Numerical simulations based on Finite Element Method (FEM) and experimental results are shown, and they prove that the focusing capabilities of brass ZPs and PLA ZPs are similar. For this reason, PLA is proposed as a Magnetic Resonance Imaging (MRI) compatible material with great potential for therapeutic ultrasound focusing applications.

Keywords: FZP, PLA, focus, ultrasound, MRI

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Authors: Roman Snytsar

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Pseudo-random numbers are often used in scientific computing such as the Monte Carlo Simulations or the Quantum Inspired Optimization. Requirements for a parallel random number generator running in the modern multi-core vector environment are more stringent than those for sequential random number generators. As well as passing the usual quality tests, the output of the parallel random number generator must be verifiable and reproducible throughout the concurrent execution. We propose a family of vectorized Permuted Congruential Generators. Implementations are available for multiple modern vector modern computer architectures. Besides demonstrating good single core performance, the generators scale easily across many processor cores and multiple distributed nodes. We provide performance and parallel speedup analysis and comparisons between the implementations.

Keywords: pseudo-random numbers, quantum optimization, SIMD, parallel computing

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Authors: Bagireanu Astrid, Bros-Williamson Julio, Duncheva Mila, Currie John

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Digital Twins (DT) are an innovative concept of cyber-physical integration of data between an asset and its virtual replica. They have originated in established industries such as manufacturing and aviation and have garnered increasing attention as a potentially transformative technology within the built environment. With the potential to support decision-making, real-time simulations, forecasting abilities and managing operations, DT do not fall under a singular scope. This makes defining and leveraging the potential uses of DT a potential missed opportunity. Despite its recognised potential in established industries, literature on DT in the built environment remains limited. Inadequate attention has been given to the implementation of DT in construction projects, as opposed to its operational stage applications. Additionally, the absence of a standardised definition has resulted in inconsistent interpretations of DT in both industry and academia. There is a need to consolidate research to foster a unified understanding of the DT. Such consolidation is indispensable to ensure that future research is undertaken with a solid foundation. This paper aims to present a comprehensive systematic literature review on the role of DT in the built environment. To accomplish this objective, a review and thematic analysis was conducted, encompassing relevant papers from the last five years. The identified papers are categorised based on their specific areas of focus, and the content of these papers was translated into a through classification of DT. In characterising DT and the associated data processes identified, this systematic literature review has identified 6 DT opportunities specifically relevant to the built environment: Facilitating collaborative procurement methods, Supporting net-zero and decarbonization goals, Supporting Modern Methods of Construction (MMC) and off-site manufacturing (OSM), Providing increased transparency and stakeholders collaboration, Supporting complex decision making (real-time simulations and forecasting abilities) and Seamless integration with Internet of Things (IoT), data analytics and other DT. Finally, a discussion of each area of research is provided. A table of definitions of DT across the reviewed literature is provided, seeking to delineate the current state of DT implementation in the built environment context. Gaps in knowledge are identified, as well as research challenges and opportunities for further advancements in the implementation of DT within the built environment. This paper critically assesses the existing literature to identify the potential of DT applications, aiming to harness the transformative capabilities of data in the built environment. By fostering a unified comprehension of DT, this paper contributes to advancing the effective adoption and utilisation of this technology, accelerating progress towards the realisation of smart cities, decarbonisation, and other envisioned roles for DT in the construction domain.

Keywords: built environment, design, digital twins, literature review

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Authors: Amit Kumar, Archana Gupta, Poonam Tandon, E. D. D’Silva

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Nonlinear optical (NLO) materials are the key materials for the fast processing of information and optical data storage applications. In the last decade, materials showing nonlinear optical properties have been the object of increasing attention by both experimental and computational points of view. Chalcones are one of the most important classes of cross conjugated NLO chromophores that are reported to exhibit good SHG efficiency, ultra fast optical nonlinearities and are easily crystallizable. The basic structure of chalcones is based on the π-conjugated system in which two aromatic rings are connected by a three-carbon α, β-unsaturated carbonyl system. Due to the overlap of π orbitals, delocalization of electronic charge distribution leads to a high mobility of the electron density. On a molecular scale, the extent of charge transfer across the NLO chromophore determines the level of SHG output. Hence, the functionalization of both ends of the π-bond system with appropriate electron donor and acceptor groups can enhance the asymmetric electronic distribution in either or both ground and excited states, leading to an increased optical nonlinearity. In this research, the experimental and theoretical study on the structure and vibrations of (2E)-3-[4-(methylsulfanyl) phenyl]-1-(3-bromophenyl) prop-2-en-1-one (3Br4MSP) is presented. The FT-IR and FT-Raman spectra of the NLO material in the solid phase have been recorded. Density functional theory (DFT) calculations at B3LYP with 6-311++G(d,p) basis set were carried out to study the equilibrium geometry, vibrational wavenumbers, infrared absorbance and Raman scattering activities. The interpretation of vibrational features (normal mode assignments, for instance) has an invaluable aid from DFT calculations that provide a quantum-mechanical description of the electronic energies and forces involved. Perturbation theory allows one to obtain the vibrational normal modes by estimating the derivatives of the Kohn−Sham energy with respect to atomic displacements. The molecular hyperpolarizability β plays a chief role in the NLO properties, and a systematical study on β has been carried out. Furthermore, the first order hyperpolarizability (β) and the related properties such as dipole moment (μ) and polarizability (α) of the title molecule are evaluated by Finite Field (FF) approach. The electronic α and β of the studied molecule are 41.907×10-24 and 79.035×10-24 e.s.u. respectively, indicating that 3Br4MSP can be used as a good nonlinear optical material.

Keywords: DFT, MEP, NLO, vibrational spectra

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Authors: Maryam Mirzaei, Sinisa Krajnovic´

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The paper reports a study about the prediction of flows around simplified vehicles using Partially-Averaged Navier-Stokes (PANS). Numerical simulations are performed for two simplified vehicles: A slanted-back Ahmed body at Re=30 000 and a square back Ahmed body at Re=300 000. A comparison of the resolved and modeled physical flow scales is made with corresponding LES and experimental data for a better understanding of the performance of the PANS model. The PANS model is compared for coarse and fine grid resolutions and it is indicated that even a coarse-grid PANS simulation is able to produce fairly close flow predictions to those from a well-resolved LES simulation. The results indicate the possibility of improvement of the predictions by employing a finer grid resolution.

Keywords: partially-averaged Navier-Stokes, large eddy simulation, PANS, LES, Ahmed body

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Authors: Lana Dalawr Jalal

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This paper addresses the problem of offline path planning for Unmanned Aerial Vehicles (UAVs) in complex three-dimensional environment with obstacles, which is modelled by 3D Cartesian grid system. Path planning for UAVs require the computational intelligence methods to move aerial vehicles along the flight path effectively to target while avoiding obstacles. In this paper Modified Particle Swarm Optimization (MPSO) algorithm is applied to generate the optimal collision free 3D flight path for UAV. The simulations results clearly demonstrate effectiveness of the proposed algorithm in guiding UAV to the final destination by providing optimal feasible path quickly and effectively.

Keywords: obstacle avoidance, particle swarm optimization, three-dimensional path planning unmanned aerial vehicles

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Authors: Spyridon Nikolaidis

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A modeling approach for CMOS gates is presented based on the use of the equivalent inverter. A new model for the inverter has been developed using a simplified transistor current model which incorporates the nanoscale effects for the planar technology. Parametric expressions for the output voltage are provided as well as the values of the output and supply current to be compatible with the CCS technology. The model is parametric according the input signal slew, output load, transistor widths, supply voltage, temperature and process. The transistor widths of the equivalent inverter are determined by HSPICE simulations and parametric expressions are developed for that using a fitting procedure. Results for the NAND gate shows that the proposed approach offers sufficient accuracy with an average error in propagation delay about 5%.

Keywords: CMOS gate modeling, inverter modeling, transistor current mode, timing model

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Authors: Konstantin S. Vainutis, Mark E. Andreev, Anastasia N. Voronova, Mikhail Yu. Shchelkanov

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Introduction: The trematodes from the family Cyclocoelidae (cyclocoelids) belong to the superfamily Echinostomatoidea infecting air sacs and trachea of wild birds. At present, the family Cyclocoelidae comprises nine valid genera in three subfamilies: Cyclocoelinae (type taxon), Haematotrephinae, and Typhlocoelinae. To our best knowledge, in this study, molecular genetic methods were used for the first time for studying cyclocoelids from the Russian Far East. Here we provide the data on the morphology and phylogeny of cyclocoelids from gadwall from the Russian Far East. The morphological and genetic data obtained for cyclocoelids indicated the necessity to revise the previously proposed classification within the family Cyclocoelidae. Objectives: The first objective was performing the morphological study of cyclocoelids found in M. strepera from the Russian Far East. The second objective is to reconstruct the phylogenetic relationships of the studied trematodes with other cyclocoelids using the 28S gene. Material and methods: During the field studies in the Khasansky district of the Primorsky region, 21 cyclocoelids were recovered from the air sacs of a single gadwall Mareca strepera. Seven samples of cyclocoelids were overstained in alum carmine, dehydrated in a graded ethanol series, cleared in clove oil, and mounted in Canada balsam. Genomic DNA was extracted from four cyclocoelids using the alkaline lysis method HotShot. The 28S rDNA fragment was amplified using the forward primer Digl2 and the reverse primer 1500R. Results: According to morphological features (ovary intratesticular, forming a triangle with the testes), the studied worms belong to the subfamily Cyclocoelinae Stossich, 1902. In particular, the highest morphological similarity was observed in relation to the trematodes of the genus Cyclocoelum Brandes, 1892 – genital pores are pharyngeal. However, the genetic analysis has shown significant discrepancies between the trematodes studied regarding the genus Cyclocoelum. On the phylogenetic tree, these trematodes took the sister position in relation to the genus Morishitium (previously considered in the subfamily Szidatitrematinae). Conclusion: Based on the results of the morphological and genetic studies, cyclocoelids isolated from Mareca strepera are suggested to be described in the previously unknown genus and differentiated from the type genus Cyclocoelum of the type subfamily Cyclocoelinae. Considering the available molecular data, including described cyclocoelids, the family Cyclocoelidae comprises ten valid genera in the three subfamilies mentioned above.

Keywords: new species, trematoda, phylogeny, cyclocoelidae

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Authors: Dong Zhao

Abstract:

Abstract—Extensive research on obtaining applicable room temperature superconductors meets the major barrier, and the record Tc of 135 K achieved via cuprate has been idling for decades. Even though, the accomplishment of higher Tc than the cuprate was made through pressurizing certain compounds composed of light elements, such as for the LaH10 and for the metallic hydrogen. Room temperature superconductivity under ambient pressure is still the preferred approach and is believed to be the ultimate solution for many applications. While racing to find the breakthrough method to achieve this room temperature Tc milestone in superconducting research, a report stated a discovery of a possible high-temperature superconductor, i.e., the thorium sulfide ThS. Apparently, ThS’s Tc can be at room temperature or even higher. This is because ThS revealed an unusual property of the ‘coexistence of high electrical conductivity and diamagnetism’. Noticed that this property of coexistence of high electrical conductivity and diamagnetism is in line with superconductors, meaning ThS is also at its superconducting state. Surprisingly, ThS owns the property of superconductivity at least at room temperature and under atmosphere pressure. Further study of the ThS’s electrical and magnetic properties in comparison with thorium di-iodide ThI2 concluded its molecular configuration as [Th4+(e-)2]S. This means the ThS’s cation is composed of a [Th4+(e-)2]2+ cation core. It is noticed that this cation core is built by an oxidation state +4 of thorium atom plus an electron pair on this thorium atom that resulted in an oxidation state +2 of this [Th4+(e-)2]2+ cation core. This special construction of [Th4+(e-)2]2+ cation core may lead to the ThS’s room temperature superconductivity because of this characteristic electron lone pair residing on the thorium atom. Since the study of thorium chemistry was carried out in the period of before 1970s. the exploration about ThS’s possible room temperature superconductivity would require resynthesizing ThS. This re-preparation of ThS will provide the sample and enable professionals to verify the ThS’s room temperature superconductivity. Regrettably, the current regulation prevents almost everyone from getting access to thorium metal or thorium compounds due to the radioactive nature of thorium-232 (Th-232), even though the radioactive level of Th-232 is extremely low with its half-life of 14.05 billion years. Consequently, further confirmation of ThS’s high-temperature superconductivity through experiments will be impossible unless the use of corresponding thorium metal and related thorium compounds can be deregulated. This deregulation would allow researchers to obtain the necessary starting materials for the study of ThS. Hopefully, the confirmation of ThS’s room temperature superconductivity can not only establish a method to obtain applicable superconductors but also to pave the way for fully understanding the mechanism of superconductivity.

Keywords: co-existence of high electrical conductivity and diamagnetism, electron pairing and electron lone pair, room temperature superconductivity, the special molecular configuration of thorium sulfide ThS

Procedia PDF Downloads 33

Authors: H. Mekki, A. Djerioui, S. Zeghlache, L. Chrifi-Alaoui

Abstract:

Induction motor (IM)Induction motor (IM) are nowadays widely used in industrial applications specially in electric vehicles (EVs) and traction locomotives, due to their high efficiency high speed and lifetime. However, since EV motors are easily influenced by un-certainties parameter variations and external load disturbance, both robust control techniques have received considerable attention during the past few decades. This paper present a robust controller design based sliding mode control (SMC) and high gain flux observer (HGO) for induction motor (IM) based Electric Vehicles (EV) drives. This control technique is obtained by the combination between the field oriented and the sliding mode control strategy and present remarkable dynamic performances just as a good robustness with respect to EV drives load torque. A high gain flux observer is also presented and associated in order to design sensorless control by estimating the rotor flux only using measurements of the stator voltages and currents. Simulations results are provided to evaluate the consistency and to show the effectiveness of the proposed SMC strategy also the performance of the HGO for Electric Vehicles system are nowadays widely used in industrial applications specially in electric vehicles (EVs) and traction locomotives, due to their high efficiency high speed and lifetime. However, since EV motors are easily influenced by un-certainties parameter variations and external load disturbance, both robust control techniques have received considerable attention during the past few decades. This paper present a robust controller design based sliding mode control (SMC) and high gain flux observer (HGO) for induction motor (IM) based Electric Vehicles (EV) drives. This control technique is obtained by the combination between the field oriented and the sliding mode control strategy and present remarkable dynamic performances just as a good robustness with respect to EV drives load torque. A high gain flux observer is also presented and associated in order to design sensorless control by estimating the rotor flux only using measurements of the stator voltages and currents. Simulations results are provided to evaluate the consistency and to show the effectiveness of the proposed SMC strategy also the performance of the HGO for Electric Vehicles system.

Keywords: electric vehicles, sliding mode control, induction motor drive, high gain observer

Procedia PDF Downloads 58

Authors: M. Jathaveda, Joben Leons, G. Vidya

Abstract:

Reentry from orbit is a critical phase in the entry trajectory. For a non-propulsive ballistic entry, static and dynamic stability play an important role in the trajectory, especially for the safe deployment of parachutes, typically at subsonic Mach numbers. Static stability of flight vehicles are being estimated through CFD techniques routinely. Advances in CFD software as well as computational facilities have enabled the estimation of the dynamic stability derivatives also through CFD techniques. Longitudinal static and dynamic stability of a typical reentry body for subsonic Mach number of 0.6 is predicted using commercial software CFD++ and presented here. Steady state simulations are carried out for α = 2° on an unstructured grid using SST k-ω model. Transient simulation using forced oscillation method is used to compute pitch damping derivatives.

Keywords: stability, typical reentry body, subsonic, static and dynamic

Procedia PDF Downloads 94

Authors: Christian Castro Samaniego, Daniel Icaza Alvarez, Juan Portoviejo Brito

Abstract:

For this research work, hybrid wind-photovoltaic (SHEF) systems were considered as renewable energy sources that take advantage of wind energy and solar radiation to transform into electrical energy. In the present research work, the feasibility of a wind-photovoltaic hybrid generation system was analyzed for the La Tranca tourist viewpoint of the Chordeleg canton in Ecuador. The research process consisted of the collection of data on solar radiation, temperature, wind speed among others by means of a meteorological station. Simulations were carried out in MATLAB/Simulink based on a mathematical model. In the end, we compared the theoretical radiation-power curves and the measurements made at the site.

Keywords: hybrid system, wind turbine, modeling, simulation, validation, experimental data, panel, Ecuador

Procedia PDF Downloads 228

Authors: Kalyan S. Ghosh, B. L. Dhananjaya

Abstract:

Snake bite causes fatal injuries in multi-organs and even many deaths due to several adverse physiological effects of various phospholipases (PLA2s) present in snake venom. Though these PLA2s bear highly homologues sequences and also structure but exhibit a different extent of those pharmacological effects. In this study, we have explored the difference in the neurotoxicity of two PLA2 namely PLA2-V, PLA2-VIIIa present in the venom from Vipera russellii. Bioinformatics studies on sequences of these two proteins along with detailed structural comparison enable us to explore the differences unambiguously. The identification of the residues involved in neurotoxicity will further lead towards proper designing of inhibitors against such killing effects of the venom.

Keywords: electrostatic potential, homology modeling, hydrophobicity, neurotoxicity, Phospholipase A2

Procedia PDF Downloads 421

Authors: Yuang Guo, Dewancker Bart

Abstract:

The primary energy consumption of buildings throughout China was approximately 814 million tons of coal equivalents in 2014, which accounts for 19.12% of China's total primary energy consumption. Also, the energy consumption of public buildings takes a bigger share than urban residential buildings and rural residential buildings among the total energy consumption. To improve the level of energy demand, various design parameters were chosen. Meanwhile, a series of simulations by Energy Plus (EP-Launch) is performed using a base case model established in Open Studio. Through the results, 16%-23% of total energy demand reductions can be found in the severe cold zone of China, and it can also provide a reference for the architectural design of other similar climate zones.

Keywords: energy consumption, design parameters, indoor thermal comfort, simulation study, severe cold climate zone

Procedia PDF Downloads 139