Search results for: molecular dipole moment

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

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

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

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Authors: Mahmoud Said Jneid, Péter Harth

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EVs with independent wheel driving greatly improve vehicle stability in poor road conditions. Wheel torques can be precisely controlled through electric motors driven using advanced technologies. As a result, various types of advanced chassis assistance systems (ACAS) can be implemented. This paper proposes an integrated torque vectoring control based on wheel slip regulation in both braking and traction modes. For generating the corrective yaw moment, the vehicle yaw rate and sideslip angle are monitored. The corrective yaw moment is distributed into traction and braking torques based on an equal-opposite components approach. The proposed torque vectoring control scheme is validated in simulation and the results show its superiority when compared to conventional schemes.

Keywords: all-wheel-drive, electric vehicle, torque vectoring, regenerative braking, stability control, traction control, yaw rate control

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Authors: Anindita Patra, Prasad K. Bhaskaran

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The atmosphere-ocean is a dynamically linked system that influences the exchange of energy, mass, and gas at the air-sea interface. The exchange of energy takes place in the form of sensible heat, latent heat, and momentum commonly referred to as fluxes along the atmosphere-ocean boundary. The large scale features such as El Nino and Southern Oscillation (ENSO) is a classic example on the interaction mechanism that occurs along the air-sea interface that deals with the inter-annual variability of the Earth’s Climate System. Most importantly the ocean and atmosphere as a coupled system acts in tandem thereby maintaining the energy balance of the climate system, a manifestation of the coupled air-sea interaction process. The present work is an attempt to understand the long-term variability in atmospheric parameters (from surface to upper levels) and investigate their role in influencing the surface ocean variables. More specifically the influence of atmospheric circulation and its variability influencing the mean Sea Level Pressure (SLP) has been explored. The study reports on a critical examination of both ocean-atmosphere parameters during a monsoon season over the head Bay of Bengal region. A trend analysis has been carried out for several atmospheric parameters such as the air temperature, geo-potential height, and omega (vertical velocity) for different vertical levels in the atmosphere (from surface to the troposphere) covering a period from 1992 to 2012. The Reanalysis 2 dataset from the National Centers for Environmental Prediction-Department of Energy (NCEP-DOE) was used in this study. The study signifies that the variability in air temperature and omega corroborates with the variation noticed in geo-potential height. Further, the study advocates that for the lower atmosphere the geo-potential heights depict a typical east-west contrast exhibiting a zonal dipole behavior over the study domain. In addition, the study clearly brings to light that the variations over different levels in the atmosphere plays a pivotal role in supporting the observed dipole pattern as clearly evidenced from the trends in SLP, associated surface wind speed and significant wave height over the study domain.

Keywords: air temperature, geopotential height, head Bay of Bengal, long-term variability, NCEP reanalysis 2, omega, wind-waves

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Authors: Nikolai N. Bogolubov, Andrey V. Soldatov

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Terahertz radiation occupies a range of frequencies somewhere from 100 GHz to approximately 10 THz, just between microwaves and infrared waves. This range of frequencies holds promise for many useful applications in experimental applied physics and technology. At the same time, reliable, simple techniques for generation, amplification, and modulation of electromagnetic radiation in this range are far from been developed enough to meet the requirements of its practical usage, especially in comparison to the level of technological abilities already achieved for other domains of the electromagnetic spectrum. This situation of relative underdevelopment of this potentially very important range of electromagnetic spectrum is known under the name of the 'terahertz gap.' Among other things, technological progress in the terahertz area has been impeded by the lack of compact, low energy consumption, easily controlled and continuously radiating terahertz radiation sources. Therefore, development of new techniques serving this purpose as well as various devices based on them is of obvious necessity. No doubt, it would be highly advantageous to employ the simplest of suitable physical systems as major critical components in these techniques and devices. The purpose of the present research was to show by means of conventional methods of non-equilibrium statistical mechanics and the theory of open quantum systems, that a thoroughly studied two-level quantum system, also known as an one-electron two-level 'atom', being driven by external classical monochromatic high-frequency (e.g. laser) field, can radiate continuously at much lower (e.g. terahertz) frequency in the fluorescent regime if the transition dipole moment operator of this 'atom' possesses permanent non-equal diagonal matrix elements. This assumption contradicts conventional assumption routinely made in quantum optics that only the non-diagonal matrix elements persist. The conventional assumption is pertinent to natural atoms and molecules and stems from the property of spatial inversion symmetry of their eigenstates. At the same time, such an assumption is justified no more in regard to artificially manufactured quantum systems of reduced dimensionality, such as, for example, quantum dots, which are often nicknamed 'artificial atoms' due to striking similarity of their optical properties to those ones of the real atoms. Possible ways to experimental observation and practical implementation of the predicted effect are discussed too.

Keywords: terahertz gap, two-level atom, resonant fluorescence, quantum dot, resonant fluorescence, two-level atom

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Authors: A.Zitouni, S.Bentata, B.Bouadjemi, T.Lantri, W. Benstaali, Z.Aziz, S.Cherid, A. Sefir

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Structural, electronic, and magnetic properties of Co and Mn-doped CdTe have been studied by employing the full potential linear augmented plane waves (FP-LAPW) method within the spin-polarized density functional theory (DFT). The electronic exchange-correlation energy is described by generalized gradient approximation (GGA) as exchange–correlation (XC) potential. We have calculated the lattice parameters, bulk modulii and the first pressure derivatives of the bulk modulii, spin-polarized band structures, and total and local densities of states. The value of calculated magnetic moment per Co and Mn impurity atoms is found to be 2.21 µB for CdCoTe and 3.20 µB for CdMnTe. The calculated densities of states presented in this study identify the half-metallic of Co and Mn-doped CdTe.

Keywords: electronic structure, density functional theory, band structures, half-metallic, magnetic moment

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Authors: Mahdi Asghari

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The cavitation phenomenon is the formation and production of micro-bubbles and eventually the bursting of the micro-bubbles inside the liquid fluid, which results in localized high pressure and temperature, causing physical and chemical fluid changes. This pressure and temperature are predicted to be 2000 atmospheres and 5000 °C, respectively. As a result of small bubbles bursting from this process, temperature and pressure increase momentarily and locally, so that the intensity and magnitude of these temperatures and pressures provide the energy needed to break the molecular bonds of heavy compounds such as fuel oil. In this paper, we study the theory of cavitation and the methods of cavitation production by acoustic and hydrodynamic methods and the necessary mechanical equipment and reactors for industrial application of the hydrodynamic cavitation method to break down the molecular bonds of the fuel oil and convert it into useful and economical products.

Keywords: Cavitation, Hydrodynamic Cavitation, Cavitation Reactor, Fuel Oil

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Authors: A. Rezaei, M. Huisman, W. Van Paepegem

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Atomic interactions in molecular systems are mainly studied by particle mechanics. Nevertheless, researches have also put on considerable effort to simulate them using continuum methods. In early 2000, simple equivalent finite element models have been developed to study the mechanical properties of carbon nanotubes and graphene in composite materials. Afterward, many researchers have employed similar structural simulation approaches to obtain mechanical properties of nanostructured materials, to simplify interface behavior of fiber-reinforced composites, and to simulate defects in carbon nanotubes or graphene sheets, etc. These structural approaches, however, are limited to small deformations due to complicated local rotational coordinates. This article proposes a method for the finite element simulation of molecular mechanics. For ease in addressing the approach, here it is called Structural Finite Element Molecular Modeling (SFEMM). SFEMM method improves the available structural approaches for large deformations, without using any rotational degrees of freedom. Moreover, the method simulates molecular conformation, which is a big advantage over the previous approaches. Technically, this method uses nonlinear multipoint constraints to simulate kinematics of the atomic multibody interactions. Only truss elements are employed, and the bond potentials are implemented through constitutive material models. Because the equilibrium bond- length, bond angles, and bond-torsion potential energies are intrinsic material parameters, the model is independent of initial strains or stresses. In this paper, the SFEMM method has been implemented in ABAQUS finite element software. The constraints and material behaviors are modeled through two Fortran subroutines. The method is verified for the bond-stretch, bond-angle and bond-torsion of carbon atoms. Furthermore, the capability of the method in the conformation simulation of molecular structures is demonstrated via a case study of a graphene sheet. Briefly, SFEMM builds up a framework that offers more flexible features over the conventional molecular finite element models, serving the structural relaxation modeling and large deformations without incorporating local rotational degrees of freedom. Potentially, the method is a big step towards comprehensive molecular modeling with finite element technique, and thereby concurrently coupling an atomistic domain to a solid continuum domain within a single finite element platform.

Keywords: finite element, large deformation, molecular mechanics, structural method

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Authors: Bakhtishod Matmuratov, Sakhiba Madraximova, Rakhmat Esanov, Alimjan Matchanov

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Studies have been performed to obtain complexes of glycyrrhizic acid and kinetins in a 2:1 ratio. The complex of glycyrrhizic acid and kinetins in a 2:1 ratio was considered evidence of the formation of a molecular complex by determining the molecular masses using chromato-mass spectroscopy and analyzing the IR spectra.

Keywords: monoammonium salt of glycyrrhizic acid, glycyrrhizic acid, supramolecular complex, isomolar series, IR spectroscopy

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Authors: M. Shahina, K. Fakruddin, C. M. Subhan, S. Rangappa

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In this work, two mixtures with equal concentrations of 1) 4ꞌ-(6-(4-(pentylamino) methyl)-3-hydroxyphenoxy) hexyloxy) biphenyl-4-carbonitrile+-4-((4-(hexyloxy) benzylidene) amino) phenyl 4-butoxy benzoate and 2) 4ꞌ - (6-(4-(hexylamino) methyl)-3-hydroxyphenoxy) hexyloxy) biphenyl-4-carbonitrile+-4-((4-(octyloxy) benzylidene) amino) phenyl 4-butoxy benzoate, have been prepared. The transition temperature and optical texture are observed by using thermal microscopy. Density and birefringence studies are carried out on the above liquid crystalline mixtures. Using density and refractive indices data, the molecular polarizabilities are evaluated by using well-known Vuks and Neugebauer models. The molecular polarizability is also evaluated theoretically by Lippincott δ function model. The results reveal that the polarizability values are same in both experimental and theoretical methods.

Keywords: liquid crystals, optical textures, transition temperature, birefringence, polarizability

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Authors: Noureddine Benharkat, Abdelkader Chouaih, Nourdine Boukabcha

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

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

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

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

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

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Authors: Alya Harichane, Abderraouf Achour, Abdelbaki Benmounah

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The main difficulty encountered in the formulation of high-performance concrete (HPC) consists in choosing the most efficient cement-superplasticizer pair allowing to obtain maximum water reduction, good workability of the concrete in the fresh state, and very good mechanical resistance in the hardened state. The aim of this work is to test the efficiency of three polycarboxylate ether-based superplasticizers (PCE) marketed in Algeria with CEMI 52.5 R cement and to study the effect of chemical structure of PCE on zeta potential, rheological and mechanical properties of cement pastes. The property of the polymers in cement was tested by a Malvern Zetasizer 2000 apparatus and VT 550 viscometer. Results showed that the zeta potential and its rheological properties are related to the molecular weight and the density carboxylic of PCE. The PCE with a moderate molecular weight and the highest carboxylic groups had the best dispersion (high value of zeta potential) and lowest viscosity. The effect of the chemical structure of PCEs on mechanical properties is evaluated by the formulation of cement mortar with these PCEs. The result shows that there is a correlation between the zeta potential of polymer and the compressive strength of cement paste.

Keywords: molecular weight, polycarboxylate-ether superplasticizer, rheology, zeta potential

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Authors: John E. Foley, Martin Miele, Raul Fonda, Jon Jacobson

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This paper presents development and implementation of new and innovative data collection and analysis methodologies based on deployment of total field magnetometer arrays. Our research has focused on the development of a vertically-integrated suite of platforms all utilizing common data acquisition, data processing and analysis tools. These survey platforms include low-altitude helicopters and ground-based vehicles, including robots, for terrestrial mapping applications. For marine settings the sensor arrays are deployed from either a hydrodynamic bottom-following wing towed from a surface vessel or from a towed floating platform for shallow-water settings. Additionally, sensor arrays are deployed from tethered remotely operated vehicles (ROVs) for underwater settings where high maneuverability is required. While the primary application of these systems is the detection and mapping of unexploded ordnance (UXO), these system are also used for various infrastructure mapping and geologic investigations. For each application, success is driven by the integration of magnetometer arrays, accurate geo-positioning, system noise mitigation, and stable deployment of the system in appropriate proximity of expected targets or features. Each of the systems collects geo-registered data compatible with a web-enabled data management system providing immediate access of data and meta-data for remote processing, analysis and delivery of results. This approach allows highly sophisticated magnetic processing methods, including classification based on dipole modeling and remanent magnetization, to be efficiently applied to many projects. This paper also briefly describes the initial development of magnetometer-based detection systems deployed from low-altitude helicopter platforms and the subsequent successful transition of this technology to the marine environment. Additionally, we present examples from a range of terrestrial and marine settings as well as ongoing research efforts related to sensor miniaturization for unmanned aerial vehicle (UAV) magnetic field mapping applications.

Keywords: dipole modeling, magnetometer mapping systems, sub-surface infrastructure mapping, unexploded ordnance detection

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Authors: Chaudhari S. G., Saxena, S.

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We systematically and quantitatively investigated the effect of glucose as a model of natural molecular crowding agent on the structure and thermodynamics of Watson-Crick base paired three duplexes (named as D1, D2 and D3) of different base compositions and lengths. Structural analyses demonstrated that duplexes (D1 and D2) folded into B-form with different cations in the absence and presence of glucose while duplex (D3) folded into mixed A and B-form. Moreover, we demonstrated that the duplex was more stable in the absence of glucose, and marginally destabilized in its presence because glucose act as a weak structure breaker on the tetrahedral network of water. In the absence of glucose, the values of ΔG°25 for duplex (D1) were -13.56, -13.76, -12.46, and -12.36 kcal/mol, for duplex (D2) were -13.64, -12.93, -12.86, and -12.30 kcal/mol, for duplex (D3) were -10.05, -11.76, -9.91, -9.70 kcal/mol in the presence of Na+, K+, Na+ + Mg++ and K+ + Mg++ respectively. At high concentration of glucose (1:10000), there was increase in ΔG°25 for duplex (D1) -12.47, -12.37, -11.96, -11.55 kcal/mol, for duplex (D2) -12.37, -11.47, -11.98, -11.01 kcal/mol and for duplex (D3) -8.47, -9.17, -9.16, -8.66 kcal/mol. Our results provide the information that structure and stability of DNA duplex depends on the structure of molecular crowding agent present in its close vicinity. In this study, I have taken the hydration of simple sugar as an essential model for understanding interactions between hydrophilic groups and interfacial water molecules and its effect on hydrogen bonded DNA duplexes. On the basis of these relatively simple building blocks I hope to gain some insights for understanding more generally the properties of sugar–water–salt systems with DNA duplexes.

Keywords: natural molecular crowding, DNA Duplex, structure of DNA, bioengineering and life sciences

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Authors: Ana Luiza Da Gama E Souza

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This article aims to discuss the problem of food insecurity in Brazil in what it refers to contamination of food by chemical substances such as herbicides, pesticides, and other contaminants. The issue will be faced by analyzing, on the one hand, the standards that guide the food system in the world and, on the other hand, human rights indicators whose purpose is to provide an effective monitoring of the State's obligations to guarantee food security, analyzing the implications of the former for the success of the latter. The methodology adopted in this article was bibliographic-documentary and consists of three moments of analysis. The first moment consists in the analysis of the reports of the Commission on Human Rights of the Organization of American States to identify the set of progress indicators developed by the Commission. This analysis will involve the new methodology used to evaluate the efficiency in monitoring food security in Brazil the case of using pesticides in the production of food at levels of toxicity not admitted by the inspection bodies. The second moment consists in evaluating the mechanism for monitoring food security in Brazil, which was initially established by the National Food Security Plan (PLANSAN) for 2012-2015 and improved by the II National Food Security Plan for 2016-2019. Those mechanisms were prepared by the Chamber (CAISAN), and have the function to compare the monitoring proposals with the results presented by CAISAN on the Indicators and Results Report of the National Plan for Food and Nutrition Security 2012-2015. The third moment was intended to understand, analyze and evaluate the standardization process of the agri-food system, especially regarding the level of toxicity standards, that is related to food safety monitoring as a guarantee of pesticide-free food. The results show the dependence between private standards of toxicity and the indicators of food safety that leads to inefficiency on monitoring that mechanism in Brazil.

Keywords: standards, indicators, human rights, food security

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Authors: Renu Gupta, Ashim K. Pramanik

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We report the evolution of structure and magnetic properties in perovskite ruthenates Sr1-xPrxRuO3 (x = 0.0 and 0.1). Our main expectations, to induce the structural modification and change the Ru charge state by Pr doping at Sr site. By the Pr doping on Sr site retains orthorhombic structure while we find a minor change in structural parameters. The SrRuO3 have itinerant type of ferromagnetism with ordering temperature ~160 K. By Pr doping, the magnetic moment decrease and ZFC show three distinct peaks (three transition temperature; TM1, TM2 and TM3). Further analysis of magnetization of both samples, at high temperature follow modified CWL and Pr doping gives Curie temperature ~ 129 K which is close to TM2. Above TM2 to TM3, the inverse susceptibility shows upward deviation from CW behavior, indicating the existence AFM like clustered in this regime. The low-temperature isothermal magnetization M (H) shows moment decreases by Pr doping. The Arrott plot gives spontaneous magnetization (Ms) which also decreases by Pr doping. The evolution of Rhodes-Wohlfarth ratio increases which suggests the FM in this system evolves toward the itinerant type by Pr doping.

Keywords: itinerant ferromagnet, Perovskite structure, Ruthenates, Rhodes-Wohlfarth ratio

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Authors: Tasir Khan, Ishfaq Ahmad, Yejuan Wang, Muhammad Salam

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Distribution models of the wind speed data are essential to assess the potential wind speed energy because it decreases the uncertainty to estimate wind energy output. Therefore, before performing a detailed potential energy analysis, the precise distribution model for data relating to wind speed must be found. In this research, material from numerous criteria goodness-of-fits, such as Kolmogorov Simonov, Anderson Darling statistics, Chi-Square, root mean square error (RMSE), AIC and BIC were combined finally to determine the wind speed of the best-fitted distribution. The suggested method collectively makes each criterion. This method was useful in a circumstance to fitting 14 distribution models statistically with the data of wind speed together at four sites in Pakistan. The consequences show that this method provides the best source for selecting the most suitable wind speed statistical distribution. Also, the graphical representation is consistent with the analytical results. This research presents three estimation methods that can be used to calculate the different distributions used to estimate the wind. In the suggested MLM, MOM, and MLE the third-order moment used in the wind energy formula is a key function because it makes an important contribution to the precise estimate of wind energy. In order to prove the presence of the suggested MOM, it was compared with well-known estimation methods, such as the method of linear moment, and maximum likelihood estimate. In the relative analysis, given to several goodness-of-fit, the presentation of the considered techniques is estimated on the actual wind speed evaluated in different time periods. The results obtained show that MOM certainly provides a more precise estimation than other familiar approaches in terms of estimating wind energy based on the fourteen distributions. Therefore, MOM can be used as a better technique for assessing wind energy.

Keywords: wind-speed modeling, goodness of fit, maximum likelihood method, linear moment

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Authors: Hyery Kang, Dong-Yeun Koh, Yun-Ho Ahn, Huen Lee

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Terahertz time-domain spectroscopy (THz-TDS) was used to observe the THF clathrate hydrate system with dosage of polyvinylpyrrolidone (PVP) with three different average molecular weights (10,000 g/mol, 40,000 g/mol, 360,000 g/mol). Distinct footprints of phase transition in the THz region (0.4 - 2.2 THz) were analyzed and absorption coefficients and complex refractive indices are obtained and compared in the temperature range of 253 K to 288 K. Along with the optical properties, ring breathing and stretching modes for different molecular weights of PVP in THF hydrate are analyzed by Raman spectroscopy.

Keywords: clathrate hydrate, terahertz, polyvinylpyrrolidone (PVP), THz-TDS, inhibitor

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Authors: Yuta Moriyama, Tsuyoshi Yamazaki, Etsuo Morishita

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Several aerodynamic devices currently attract engineers and research students. The plasma actuator is one of them, and it is very effective to control the flow. The actuator recovers a separated flow to an attached one. The actuator is also inversely applied to a spoiler. The model aircraft might be controlled by this actuator. We develop a model aircraft with the plasma actuator. Another interesting device is the Wells turbine which rotates in one direction. The present authors propose a bicycle with the Wells turbine in the wheels. Power reduction is measured when the turbine is driven by an electric motor at the exit of a wind tunnel. Several Watts power reduction might be possible. This means that the torque of the bike can be augmented by the turbine in the cross wind. These devices are tested in the wind tunnel with a three-component balance and the aerodynamic forces and moment are obtained. In this paper, we introduce these devices and their aerodynamic characteristics. The control force and moment of the plasma actuator are clarified and the power reduction of the bicycle is quantified.

Keywords: aerodynamics, model aircraft, plasma actuator, Wells turbine

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Authors: R. Pilafkan, M. Kaffash Irzarahimi, S. F. Asbaghian Namin

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The biaxial buckling behavior of single-layered graphene sheets (SLGSs) is studied in the present work. To consider the size-effects in the analysis, Eringen’s nonlocal elasticity equations are incorporated into classical plate theory (CLPT). A Generalized Differential Quadrature Method (GDQM) approach is utilized and numerical solutions for the critical buckling loads are obtained. Then, molecular dynamics (MD) simulations are performed for a series of zigzag SLGSs with different side-lengths and with various boundary conditions, the results of which are matched with those obtained by the nonlocal plate model to numerical the appropriate values of nonlocal parameter relevant to each type of boundary conditions.

Keywords: biaxial buckling, single-layered graphene sheets, nonlocal elasticity, molecular dynamics simulation, classical plate theory

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Authors: Mircea Pastrav, Horia Constantinescu

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The construction industry is currently trying to develop sustainable reinforced concrete structures. In trying to aid in the effort, the research presented in this paper aims to prove the efficiency of modified special hybrid moment frames composed of discretely jointed precast and post-tensioned concrete members. This aim is due to the fact that current design standards do not cover the spatial design of moment frame structures assembled by post-tensioning with special hybrid joints. This lack of standardization is coupled with the fact that previous experimental programs, available in scientific literature, deal mainly with plane structures and offer little information regarding spatial behavior. A spatial model of a modified hybrid moment frame is experimentally analyzed. The experimental results of a natural scale model test of a corner column-beams sub-structure, cut from an actual multilevel building tested to seismic type loading are presented in order to highlight the behavior of this type of structure. The test is performed under alternative cycles of imposed lateral displacements, up to a storey drift ratio of 0.035. Seismic response of the spatial model is discussed considering the acceptance criteria for reinforced concrete frame structures designed based on experimental tests, as well as some of its major sustainability features. The results obtained show an overall excellent behavior of the system. The joint detailing allows for quick and cheap repairs after an accidental event and a self-balancing behavior of the system that ensures it can be used almost immediately after an accidental event it.

Keywords: modified hybrid joint, seismic type loading response, self-balancing structure, acceptance criteria

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Authors: Mahdi Golriz

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The aim of this work is to estimate the change in molecular structure of linear low-density polyethylene (LLDPE) during peroxide modification can be detected by a simple rheological method. For this purpose a commercial grade LLDPE (Exxon MobileTM LL4004EL) was reacted with different doses of dicumyl peroxide (DCP). The samples were analyzed by size-exclusion chromatography coupled with a light scattering detector. The dynamic shear oscillatory measurements showed a deviation of the δ-׀G ׀٭curve from that of the linear LLDPE, which can be attributed to the presence of long-chain branching (LCB). By the use of a simple rheological method that utilizes melt rheology, transformations in molecular architecture induced on an originally linear low density polyethylene during the early stages of reactive modification were indicated. Reasonable and consistent estimates are obtained, concerning the degree of LCB, the volume fraction of the various molecular species produced in peroxide modification of LLDPE.

Keywords: linear low-density polyethylene, peroxide modification, long-chain branching, rheological method

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

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

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

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Authors: Mohamed Moussaoui, Mouna Baassi, Soukayna Baammi, Hatim Soufi, Mohammed Salah, Rachid Daoud, Achraf EL Allali, Mohammed Elalaoui Belghiti, Said Belaaouad

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The present study aims to investigate the quantitative structure-activity relationship (QSAR) of a series of Thiazole derivatives reported as anticancer agents (hepatocellular carcinoma), using principally the electronic descriptors calculated by the density functional theory (DFT) method and by applying the multiple linear regression method. The developed model showed good statistical parameters (R²= 0.725, R²ₐ𝒹ⱼ= 0.653, MSE = 0.060, R²ₜₑₛₜ= 0.827, Q²𝒸ᵥ = 0.536). The energy of the highest occupied molecular orbital (EHOMO) orbital, electronic energy (TE), shape coefficient (I), number of rotatable bonds (NROT), and index of refraction (n) were revealed to be the main descriptors influencing the anti-cancer activity. Additional Thiazole derivatives were then designed and their activities and pharmacokinetic properties were predicted using the validated QSAR model. These designed molecules underwent evaluation through molecular docking (MD) and molecular dynamic (MD) simulations, with binding affinity calculated using the MMPBSA script according to a 100 ns simulation trajectory. This process aimed to study both their affinity and stability towards Cyclin-Dependent Kinase 2 (CDK2), a target protein for cancer disease treatment. The research concluded by identifying four CDK2 inhibitors - A1, A3, A5, and A6 - displaying satisfactory pharmacokinetic properties. MDs results indicated that the designed compound A5 remained stable in the active center of the CDK2 protein, suggesting its potential as an effective inhibitor for the treatment of hepatocellular carcinoma. The findings of this study could contribute significantly to the development of effective CDK2 inhibitors.

Keywords: QSAR, ADMET, Thiazole, anticancer, molecular docking, molecular dynamic simulations, MMPBSA calculation

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Authors: Zeleke Ayalew Alemu

Abstract:

Indian Ocean and the Nile River play significant roles in shaping the hydrological and ecological systems of the regions they traverse. This study explores the interlinkages and impacts of the Indian Ocean on the Nile River, highlighting key factors such as water flow, nutrient distribution, climate patterns, and biodiversity. The Indian Ocean serves as a major source of moisture for the Nile River, contributing to its annual flood cycle and sustaining the river's ecosystem. The Indian Ocean's monsoon winds influence the amount of rainfall received in East Africa, which directly impacts the Nile's water levels. These monsoonal patterns create a vital connection between the Indian Ocean and the Nile, affecting agricultural productivity, freshwater availability, and overall river health. The Indian Ocean also influences the nutrient levels in the Nile River. Coastal upwelling driven by oceanic currents brings nutrient-rich waters from the depths of the ocean to the surface. These nutrients are transported by ocean currents towards the Red Sea and subsequently enter the Nile. This influx of nutrients supports the growth of plankton, which forms the basis of the river's food web and sustains various aquatic species. Additionally, the Indian Ocean's climate patterns, such as El Niño and Indian Ocean Dipole events, exert influence on the Nile River basin. El Niño, for example, can result in drought conditions, reduced precipitation, and altered river flows, impacting agricultural activities and water resource management along the Nile. The Indian Ocean Dipole events can influence the rainfall distribution in East Africa, further impacting the Nile's water levels and ecosystem dynamics. The Indian Ocean's biodiversity is interconnected with the Nile River's ecological system. Many species that inhabit the Indian Ocean, such as migratory birds and marine mammals, migrate along the Nile River basin, utilizing its resources for feeding and breeding purposes. The health of the Indian Ocean's ecosystem thus indirectly affects the biodiversity and ecological balance of the Nile River. Indian Ocean plays a crucial role in shaping the dynamics of the Nile River. Its influence on water flow, nutrient distribution, climate patterns, and biodiversity highlights the complex interdependencies between these two important water bodies. Understanding the interconnectedness and impacts of the Indian Ocean on the Nile is essential for effective water resource management and conservation efforts in the region.

Keywords: water, management, environment, planning

Procedia PDF Downloads 68

Authors: Prodromos E. Atlamazoglou

Abstract:

The method of moments combined with the method of symmetrical components is used for the analysis of interstitial hyperthermia applicators. The basis and testing functions are both piecewise sinusoids, qualifying our technique as a Galerkin one. The dielectric coatings are modeled by equivalent volume polarization currents, which are simply related to the conduction current distribution, avoiding in that way the introduction of additional unknowns or numerical integrations. The results of our method for a four dipole circular array, are in agreement with those already published in literature for a same hyperthermia configuration. Apart from being accurate, our approach is more general, more computationally efficient and takes into account the coupling between the antennas.

Keywords: hyperthermia, integral equations, insulated antennas, method of symmetrical components

Procedia PDF Downloads 238

Authors: V. Polenta, S. D. Garvey, D. Chronopoulos, A. C. Long, H. P. Morvan

Abstract:

A parametric study on circular thin-walled pipes subjected to pure bending is performed. Both straight and curved pipes are considered. Ratio D/t, initial pipe curvature and internal pressure are the parameters varying in the analyses. The study is mainly FEA-based. It is found that negative curvatures (opposite to bending moment) considerably increase stiffness and buckling limit of the pipe when no internal pressure is acting and, similarly, positive curvatures decrease the stiffness and buckling limit. For internal pressurised pipes the effects of initial pipe curvature are less relevant. Results show that this phenomenon is in relationship with the cross-section deformation due to bending moment, which undergoes relevant ovalisation for no pressurised pipes and little ovalisation for pressurised pipes.

Keywords: buckling, curved pipes, internal pressure, ovalisation, pure bending, thin-walled pipes

Procedia PDF Downloads 357

Authors: Amir Doustgani

Abstract:

Melt electrospinning is a safe and simple technique for the production of micro and nanofibers which can be an alternative to conventional solvent electrospinning. The effects of various melt-electrospinning parameters, including molecular weight, electric field strength, flow rate and temperature on the morphology and fiber diameter of polylactic acid were studied. It was shown that molecular weight was the predominant factor in determining the obtainable fiber diameter of the collected fibers. An orthogonal design was used to examine process parameters. Results showed that molecular weight is the most effective parameter on the average fiber diameter of melt electrospun PLA nanofibers and the flow rate has the less important impact. Mean fiber diameter increased by increasing MW and flow rate, but decreased by increasing electric field strength and temperature. MFD of optimized fibers was below 100 nm and the result of software was in good agreement with the experimental condition.

Keywords: fiber formation, processing, spinning, melt blowing

Procedia PDF Downloads 419

Authors: Mouna Baassi, Mohamed Moussaoui, Sanchaita Rajkhowa, Hatim Soufi, Said Belaaouad

Abstract:

The objective of this paper is to address the challenging task of targeting Human Immunodeficiency Virus type 1 Reverse Transcriptase (HIV-1 RT) in the treatment of AIDS. Reverse Transcriptase inhibitors (RTIs) have limitations due to the development of Reverse Transcriptase mutations that lead to treatment resistance. In this study, a combination of statistical analysis and bioinformatics tools was adopted to develop a mathematical model that relates the structure of compounds to their inhibitory activities against HIV-1 Reverse Transcriptase. Our approach was based on a series of compounds recognized for their HIV-1 RT enzymatic inhibitory activities. These compounds were designed via software, with their descriptors computed using multiple tools. The most statistically promising model was chosen, and its domain of application was ascertained. Furthermore, compounds exhibiting comparable biological activity to existing drugs were identified as potential inhibitors of HIV-1 RT. The compounds underwent evaluation based on their chemical absorption, distribution, metabolism, excretion, toxicity properties, and adherence to Lipinski's rule. Molecular docking techniques were employed to examine the interaction between the Reverse Transcriptase (Wild Type and Mutant Type) and the ligands, including a known drug available in the market. Molecular dynamics simulations were also conducted to assess the stability of the RT-ligand complexes. Our results reveal some of the new compounds as promising candidates for effectively inhibiting HIV-1 Reverse Transcriptase, matching the potency of the established drug. This necessitates further experimental validation. This study, beyond its immediate results, provides a methodological foundation for future endeavors aiming to discover and design new inhibitors targeting HIV-1 Reverse Transcriptase.

Keywords: QSAR, ADMET properties, molecular docking, molecular dynamics simulation, reverse transcriptase inhibitors, HIV type 1

Procedia PDF Downloads 59

Authors: Mohammad Hossein Modarressi, Mozhgan Mondeali, Khabat Barkhordari, Ali Etemadi

Abstract:

The COVID-19 pandemic, caused by SARS-CoV-2, has led to significant concerns worldwide due to its catastrophic effects on public health. The SARS-CoV-2 infection is initiated with the binding of the receptor-binding domain (RBD) in its spike protein to the ACE2 receptor in the host cell membrane. Due to the error-prone entity of the viral RNA-dependent polymerase complex, the virus genome, including the coding region for the RBD, acquires new mutations, leading to the appearance of multiple variants. These variants can potentially impact transmission, virulence, antigenicity and evasive immune properties. S477N mutation located in the RBD has been observed in the SARS-CoV-2 omicron (B.1.1. 529) variant. In this study, we investigated the consequences of S477N mutation at the molecular level using computational approaches such as molecular dynamics simulation, protein-protein interaction analysis, immunoinformatics and free energy computation. We showed that displacement of Ser with Asn increases the stability of the spike protein and its affinity to ACE2 and thus increases the transmission potential of the virus. This mutation changes the folding and secondary structure of the spike protein. Also, it reduces antibody neutralization, raising concern about re-infection, vaccine breakthrough and therapeutic values.

Keywords: S477N, COVID-19, molecular dynamic, SARS-COV2 mutations

Procedia PDF Downloads 147