Search results for: biological molecular networks
6425 The Attitude of Students towards the Use of the Social Networks in Education
Authors: Abdulmjeid Aljerawi
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This study aimed to investigate the students' attitudes towards the use of social networking in education. Due to the nature of the study, and on the basis of its problem, objectives, and questions, the researcher used the descriptive approach. An appropriate questionnaire was prepared and validity and reliability were ensured. The questionnaire was then applied to the study sample of 434 students from King Saud University.Keywords: social networks, education, learning, students
Procedia PDF Downloads 2736424 Emerging Technology for 6G Networks
Authors: Yaseein S. Hussein, Victor P. Gil Jiménez, Abdulmajeed Al-Jumaily
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Due to the rapid advancement of technology, there is an increasing demand for wireless connections that are both fast and reliable, with minimal latency. New wireless communication standards are developed every decade, and the year 2030 is expected to see the introduction of 6G. The primary objectives of 6G network and terminal designs are focused on sustainability and environmental friendliness. The International Telecommunication Union-Recommendation division (ITU-R) has established the minimum requirements for 6G, with peak and user data rates of 1 Tbps and 10-100 Gbps, respectively. In this context, Light Fidelity (Li-Fi) technology is the most promising candidate to meet these requirements. This article will explore the various advantages, features, and potential applications of Li-Fi technology, and compare it with 5G networking, to showcase its potential impact among other emerging technologies that aim to enable 6G networks.Keywords: 6G networks, artificial intelligence (AI), Li-Fi technology, Terahertz (THz) communication, visible light communication (VLC)
Procedia PDF Downloads 866423 Investigation of Chlorophylls a and b Interaction with Inner and Outer Surfaces of Single-Walled Carbon Nanotube Using Molecular Dynamics Simulation
Authors: M. Dehestani, M. Ghasemi-Kooch
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In this work, adsorption of chlorophylls a and b pigments in aqueous solution on the inner and outer surfaces of single-walled carbon nanotube (SWCNT) has been studied using molecular dynamics simulation. The linear interaction energy algorithm has been used to calculate the binding free energy. The results show that the adsorption of two pigments is fine on the both positions. Although there is the close similarity between these two pigments, their interaction with the nanotube is different. This result is useful to separate these pigments from one another. According to interaction energy between the pigments and carbon nanotube, interaction between these pigments-SWCNT on the inner surface is stronger than the outer surface. The interaction of SWCNT with chlorophylls phytol tail is stronger than the interaction of SWCNT with porphyrin ring of chlorophylls.Keywords: adsorption, chlorophyll, interaction, molecular dynamics simulation, nanotube
Procedia PDF Downloads 2296422 Molecular Dynamics Simulations of the Structural, Elastic, and Thermodynamic Properties of Cubic AlBi
Authors: M. Zemouli, K. Amara, M. Elkeurti, Y. Benallou
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We present a theoretical study of the structural, elastic and thermodynamic properties of the zinc-blende AlBi for a wide temperature range. The simulation calculation is performed in the framework of the molecular dynamics method using the three-body Tersoff potential which reproduces provide, with reasonable accuracy, the lattice constants and elastic constants. Our results for the lattice constant, the bulk modulus and cohesive energy are in good agreement with other theoretical available works. Other thermodynamic properties such as the specific heat and the lattice thermal expansion can also be predicted. In addition, this method allows us to check its ability to predict the phase transition of this compound. In particular, the transition pressure to the rock-salt phase is calculated and the results are compared with other available works.Keywords: aluminium compounds, molecular dynamics simulations, interatomic potential, thermodynamic properties, structural phase transition
Procedia PDF Downloads 2986421 Molecular Characterization of Dirofilaria repens in Dogs from Karnataka, India
Authors: D. S. Malatesh, K. J. Ananda, C. Ansar Kamran, K. Ganesh Udupa
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Dirofilaria repens is a mosquito-borne filarioid nematode of dogs and other carnivores and accidentally affects humans. D. repens is reported in many countries, including India. Subcutaneous dirofilariosis caused by D. repens is a zoonotic disease, widely distributed throughout Europe, Asia, and Africa, with higher prevalence reported in dogs from Sri Lanka (30-60%), Iran (61%) and Italy (21-25%). Dirofilariasis in dogs was diagnosed by detection of microfilariae in blood. Identification of different Dirofilaria species was done by using molecular methods like polymerase chain reaction (PCR). Even though many researchers reported molecular evidence of D. repens across India, to our best knowledge there is no data available on molecular diagnosis of D. repens in dogs and its zoonotic implication in Karnataka state a southern state in India. The aim of the present study was to identify the Dirofilaria species occurring in dogs from Karnataka, India. Out of 310 samples screened for the presence of microfilariae using traditional diagnostic methods, 99 (31.93%) were positive for the presence of microfilariae. Based on the morphometry, the microfilariae were identified as D. repens. For confirmation of species, the samples were subjected to PCR using pan filarial primers (DIDR-F1, DIDR-R1) for amplification of internal transcribed spacer region 2 (ITS2) of the ribosomal DNA. The PCR product of 484 base pairs on agarose gel was indicative of D. repens. Hence, a single PCR reaction using pan filarial primers can be used to differentiate filarial species found in dogs. The present study confirms that dirofilarial species occurring in dogs from Karnataka is D. repens and further sequencing studies are needed for genotypic characterization of D. repens.Keywords: Dirofilaria repens, molecular characterization, polymerase chain reaction, Karnataka, India
Procedia PDF Downloads 1386420 Hybrid Knowledge and Data-Driven Neural Networks for Diffuse Optical Tomography Reconstruction in Medical Imaging
Authors: Paola Causin, Andrea Aspri, Alessandro Benfenati
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Diffuse Optical Tomography (DOT) is an emergent medical imaging technique which employs NIR light to estimate the spatial distribution of optical coefficients in biological tissues for diagnostic purposes, in a noninvasive and non-ionizing manner. DOT reconstruction is a severely ill-conditioned problem due to prevalent scattering of light in the tissue. In this contribution, we present our research in adopting hybrid knowledgedriven/data-driven approaches which exploit the existence of well assessed physical models and build upon them neural networks integrating the availability of data. Namely, since in this context regularization procedures are mandatory to obtain a reasonable reconstruction [1], we explore the use of neural networks as tools to include prior information on the solution. 2. Materials and Methods The idea underlying our approach is to leverage neural networks to solve PDE-constrained inverse problems of the form 𝒒 ∗ = 𝒂𝒓𝒈 𝒎𝒊𝒏𝒒 𝐃(𝒚, 𝒚̃), (1) where D is a loss function which typically contains a discrepancy measure (or data fidelity) term plus other possible ad-hoc designed terms enforcing specific constraints. In the context of inverse problems like (1), one seeks the optimal set of physical parameters q, given the set of observations y. Moreover, 𝑦̃ is the computable approximation of y, which may be as well obtained from a neural network but also in a classic way via the resolution of a PDE with given input coefficients (forward problem, Fig.1 box ). Due to the severe ill conditioning of the reconstruction problem, we adopt a two-fold approach: i) we restrict the solutions (optical coefficients) to lie in a lower-dimensional subspace generated by auto-decoder type networks. This procedure forms priors of the solution (Fig.1 box ); ii) we use regularization procedures of type 𝒒̂ ∗ = 𝒂𝒓𝒈𝒎𝒊𝒏𝒒 𝐃(𝒚, 𝒚̃)+ 𝑹(𝒒), where 𝑹(𝒒) is a regularization functional depending on regularization parameters which can be fixed a-priori or learned via a neural network in a data-driven modality. To further improve the generalizability of the proposed framework, we also infuse physics knowledge via soft penalty constraints (Fig.1 box ) in the overall optimization procedure (Fig.1 box ). 3. Discussion and Conclusion DOT reconstruction is severely hindered by ill-conditioning. The combined use of data-driven and knowledgedriven elements is beneficial and allows to obtain improved results, especially with a restricted dataset and in presence of variable sources of noise.Keywords: inverse problem in tomography, deep learning, diffuse optical tomography, regularization
Procedia PDF Downloads 716419 Wireless Network and Its Application
Authors: Henok Mezemr Besfat, Haftom Gebreslassie Gebregwergs
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wireless network is one of the most important mediums of transmission of information from one device to another devices. Wireless communication has a broad range of applications, including mobile communications through cell phones and satellites, Internet of Things (IoT) connecting several devices, wireless sensor networks for traffic management and environmental monitoring, satellite communication for weather forecasting and TV without requiring any cable or wire or other electronic conductors, by using electromagnetic waves like IR, RF, satellite, etc. This paper summarizes different wireless network technologies, applications of different wireless technologies and different types of wireless networks. Generally, wireless technology will further enhance operations and experiences across sectors with continued innovation. This paper suggests different strategies that can improve wireless networks and technologies.Keywords: wireless senser, wireless technology, wireless network, internet of things
Procedia PDF Downloads 446418 Marketing Mixed Factors Affecting on Commercial Transactions Expectations through Social Networks
Authors: Ladaporn Pithuk
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This study aims to investigate the marketing mixed factors that affecting on expectations about commercial transactions through social networks. The research method will using quantitative research, data was collected by questionnaires to person have experience access to trading over the internet for 400 sample by purposive sampling method. Data was analyzed by descriptive statistic including percentage, mean, standard deviation and using quality function deployment for hypothesis testing. Finding the most significant interrelationship between marketing mixed factors and commercial transactions expectations through social networks are product and place the relationship of five ties product and place (location) is involved in almost all will make the site a model that meets the needs of the user visit. In terms of price, the promotion, privacy, personalization and providing a process technical. This will make operations more efficient, reduce confusion, duplication, delays in data transmission, including the creation of different elements in products and services.Keywords: commercial transactions expectations, marketing mixed factors, social networks, consumer behavior
Procedia PDF Downloads 2306417 Halogenated Methoxy- and Methyl-benzoic Acids: Joint Experimental and DFT Study For Molecular Structure, Vibrational Analysis, and Other Molecular Properties
Authors: Boda Sreenivas, Lyathakula Ravindranath, Kanugula Srishailam, Byru Venkatram Reddy
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Extensive research into the optimized structure and molecular properties of 3-Flouro-2-methylbenzoicacid(FMB), 3-Chloro-2-methoxybenzoicacid (CMB), and 3-Bromo-2-methylbenzoicacid (BMB) was carried out using FT-IR, FT-Raman and UV-Visible spectra, as well as theoretically using the DFT approach with B3LYPfunctional in conjunction with 6-311++G(d,p) basis set. The optimized structure was determined by evaluating torsional scans about free rotation bonds. Structure parameters, harmonic vibrational frequencies, potential energy distribution(PED), and infrared and Raman intensities were computed. The computational results from the DFT approach, such asFT-IR, FT-Raman, and UV-Visible spectra, were compared with the experimental results and found good agreement. Observed and calculated frequencies agreed with an rms error of 8.42, 6.60, and 6.95 cm-1 for FMB, CMB, and BMB, respectively. Unambiguous vibrational assignments were made for all fundamentals using PED and eigenvectors. The electronic HOMO-LUMO, H-bonding, and strong conjugative interactions across different molecular entities are discussed using experimental and simulated Ultraviolet-Visible spectra. The title molecules' molecular properties such as dipole moment, mean polarizability, and first-order hyperpolarizability, were calculated to study their non-linear optical (NLO) behavior. The chemical reactivity descriptors and mapped electrostatic surface potential (MESP) were also evaluated. Natural bond orbital (NBO) analysis was used to examine the stability of molecules resulting from hyperconjugative interactions and charge delocalization.Keywords: ftir/raman spectra, DFT, NLO, homo-lumo, NBO, halogenated benzoic acids
Procedia PDF Downloads 706416 In Silico Exploration of Quinazoline Derivatives as EGFR Inhibitors for Lung Cancer: A Multi-Modal Approach Integrating QSAR-3D, ADMET, Molecular Docking, and Molecular Dynamics Analyses
Authors: Mohamed Moussaoui
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A series of thirty-one potential inhibitors targeting the epidermal growth factor receptor kinase (EGFR), derived from quinazoline, underwent 3D-QSAR analysis using CoMFA and CoMSIA methodologies. The training and test sets of quinazoline derivatives were utilized to construct and validate the QSAR models, respectively, with dataset alignment performed using the lowest energy conformer of the most active compound. The best-performing CoMFA and CoMSIA models demonstrated impressive determination coefficients, with R² values of 0.981 and 0.978, respectively, and Leave One Out cross-validation determination coefficients, Q², of 0.645 and 0.729, respectively. Furthermore, external validation using a test set of five compounds yielded predicted determination coefficients, R² test, of 0.929 and 0.909 for CoMFA and CoMSIA, respectively. Building upon these promising results, eighteen new compounds were designed and assessed for drug likeness and ADMET properties through in silico methods. Additionally, molecular docking studies were conducted to elucidate the binding interactions between the selected compounds and the enzyme. Detailed molecular dynamics simulations were performed to analyze the stability, conformational changes, and binding interactions of the quinazoline derivatives with the EGFR kinase. These simulations provided deeper insights into the dynamic behavior of the compounds within the active site. This comprehensive analysis enhances the understanding of quinazoline derivatives as potential anti-cancer agents and provides valuable insights for lead optimization in the early stages of drug discovery, particularly for developing highly potent anticancer therapeuticsKeywords: 3D-QSAR, CoMFA, CoMSIA, ADMET, molecular docking, quinazoline, molecular dynamic, egfr inhibitors, lung cancer, anticancer
Procedia PDF Downloads 366415 Synthesis and Theoretical Calculations of Carbazole Substituted Pyridopyrimidine Urea/Thioure Derivatives and Studies Their PPO Enzyme Activity
Authors: Arleta Rifati Nixha, Mustafa Arslan, Adem Ergün, Nahit Gencer
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Polyphenol oxidase (PPO), sometimes referred to as phenol oxidase, catecholase, phenolase, catechol oxidase, or even tyrosinase, is considered to be an o-dipenol. PPO (EC 1.14.18.1), a multifunctional copper containing enzyme, is widely distributed in nature. It catalyzes two distinct reactions of melanin synthesis: a hydroxylation of monophenols to o-diphenols (monophenolase activity) and an oxidation of o-diphenols to o-quinones (diphenolase activity), both using molecular oxygen. Additionaly, investigation demonstrated that various dermatological disorders, such as age spots and freckle, were caused by the accumulation of an excessive level of epidermal pigmentation. Tyrosinase has also been linked to Parkinson’s and other neurodegenerative diseases. Nitrogen heterocycles have received a great deal of attention in the literature because of biological properties. Especially, among these heterocyclic systems, pyridine containing compounds have been the subject of expanding research efforts in heteroaromatic and biological chemistry. The pyrido [2,3-d] pyrimidine heterocycles, which are those annelated to a pyrimidine ring, are important because of their wide range of biological and pharmaceutical applications (i.e., bronchodilators, vasodilators) and their anti-allergic, cardiotonic, antihypertensive, and hepatoprotective activities. In this study series of 12 new carbazole substituted pyridopyrimidine urea(thiourea) derivatives were synthesized and evaluated effect on PPO. Additionally, we presented structure-activity relationship analyses and theoretical calculations of the compounds.Keywords: carbazole, pyridopyrimidine, urea, thiourea, tyrosinase inhibitors
Procedia PDF Downloads 4306414 Performance Analysis and Energy Consumption of Routing Protocol in Manet Using Grid Topology
Authors: Vivek Kumar Singh, Tripti Singh
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An ad hoc wireless network consists of mobile networks which creates an underlying architecture for communication without the help of traditional fixed-position routers. Ad-hoc On-demand Distance Vector (AODV) is a routing protocol used for Mobile Ad hoc Network (MANET). Nevertheless, the architecture must maintain communication routes although the hosts are mobile and they have limited transmission range. There are different protocols for handling the routing in the mobile environment. Routing protocols used in fixed infrastructure networks cannot be efficiently used for mobile ad-hoc networks, so that MANET requires different protocols. This paper presents the performance analysis of the routing protocols used various parameter-patterns with Two-ray model.Keywords: AODV, packet transmission rate, pause time, ZRP, QualNet 6.1
Procedia PDF Downloads 8216413 End-to-End Control and Management of Multi-AS Virtual Service Networks Using SDN and Autonomic Computing Architecture
Authors: Yong Xue, Daniel A. Menascé
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Automated and end-to-end network resource management and provisioning for virtual service networks in a multiple autonomous systems (a.k.a multi-AS) environment is a challenging and open problem. This paper proposes a novel, scalable and interoperable high-level architecture that incorporates a number of emerging enabling technologies including Software Defined Network (SDN), Network Function Virtualization (NFV), Service Oriented Architecture (SOA), and Autonomic Computing. The proposed architecture can be used to not only automate network resource management and provisioning for virtual service networks across multiple autonomous substrate networks, but also provide an adaptive capability for achieving optimal network resource management and maintaining network-level end-to-end network performance as well. The paper argues that this SDN and autonomic computing based architecture lays a solid foundation that can facilitate the development of the future Internet based on the pluralistic paradigm.Keywords: virtual network, software defined network, virtual service network, adaptive resource management, SOA, multi-AS, inter-domain
Procedia PDF Downloads 5226412 Tumor Detection Using Convolutional Neural Networks (CNN) Based Neural Network
Authors: Vinai K. Singh
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In Neural Network-based Learning techniques, there are several models of Convolutional Networks. Whenever the methods are deployed with large datasets, only then can their applicability and appropriateness be determined. Clinical and pathological pictures of lobular carcinoma are thought to exhibit a large number of random formations and textures. Working with such pictures is a difficult problem in machine learning. Focusing on wet laboratories and following the outcomes, numerous studies have been published with fresh commentaries in the investigation. In this research, we provide a framework that can operate effectively on raw photos of various resolutions while easing the issues caused by the existence of patterns and texturing. The suggested approach produces very good findings that may be used to make decisions in the diagnosis of cancer.Keywords: lobular carcinoma, convolutional neural networks (CNN), deep learning, histopathological imagery scans
Procedia PDF Downloads 1306411 Discussing Embedded versus Central Machine Learning in Wireless Sensor Networks
Authors: Anne-Lena Kampen, Øivind Kure
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Machine learning (ML) can be implemented in Wireless Sensor Networks (WSNs) as a central solution or distributed solution where the ML is embedded in the nodes. Embedding improves privacy and may reduce prediction delay. In addition, the number of transmissions is reduced. However, quality factors such as prediction accuracy, fault detection efficiency and coordinated control of the overall system suffer. Here, we discuss and highlight the trade-offs that should be considered when choosing between embedding and centralized ML, especially for multihop networks. In addition, we present estimations that demonstrate the energy trade-offs between embedded and centralized ML. Although the total network energy consumption is lower with central prediction, it makes the network more prone for partitioning due to the high forwarding load on the one-hop nodes. Moreover, the continuous improvements in the number of operations per joule for embedded devices will move the energy balance toward embedded prediction.Keywords: central machine learning, embedded machine learning, energy consumption, local machine learning, wireless sensor networks, WSN
Procedia PDF Downloads 1456410 Neural Networks with Different Initialization Methods for Depression Detection
Authors: Tianle Yang
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As a common mental disorder, depression is a leading cause of various diseases worldwide. Early detection and treatment of depression can dramatically promote remission and prevent relapse. However, conventional ways of depression diagnosis require considerable human effort and cause economic burden, while still being prone to misdiagnosis. On the other hand, recent studies report that physical characteristics are major contributors to the diagnosis of depression, which inspires us to mine the internal relationship by neural networks instead of relying on clinical experiences. In this paper, neural networks are constructed to predict depression from physical characteristics. Two initialization methods are examined - Xaiver and Kaiming initialization. Experimental results show that a 3-layers neural network with Kaiming initialization achieves 83% accuracy.Keywords: depression, neural network, Xavier initialization, Kaiming initialization
Procedia PDF Downloads 1216409 Investigation about Mechanical Equipment Needed to Break the Molecular Bonds of Heavy Oil by Using Hydrodynamic Cavitation
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
Procedia PDF Downloads 1146408 Finite Element Molecular Modeling: A Structural Method for Large Deformations
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
Procedia PDF Downloads 1456407 Analysis of Kinetin Supramolecular Complex with Glytsirrizinic Acid and Based by Mass-Spectrometry Method
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
Procedia PDF Downloads 1686406 Phase Transition and Molecular Polarizability Studies in Liquid Crystalline Mixtures
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
Procedia PDF Downloads 2826405 Experimental and Theoretical Approach, Hirshfeld Surface, Reduced Density Gradient, Molecular Docking of a Thiourea Derivative
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
Procedia PDF Downloads 496404 Mechanical Properties of Carbon Nanofiber Reinforced Polymer Composites-Molecular Dynamics Approach
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
Procedia PDF Downloads 4786403 Survey on Arabic Sentiment Analysis in Twitter
Authors: Sarah O. Alhumoud, Mawaheb I. Altuwaijri, Tarfa M. Albuhairi, Wejdan M. Alohaideb
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Large-scale data stream analysis has become one of the important business and research priorities lately. Social networks like Twitter and other micro-blogging platforms hold an enormous amount of data that is large in volume, velocity and variety. Extracting valuable information and trends out of these data would aid in a better understanding and decision-making. Multiple analysis techniques are deployed for English content. Moreover, one of the languages that produce a large amount of data over social networks and is least analyzed is the Arabic language. The proposed paper is a survey on the research efforts to analyze the Arabic content in Twitter focusing on the tools and methods used to extract the sentiments for the Arabic content on Twitter.Keywords: big data, social networks, sentiment analysis, twitter
Procedia PDF Downloads 5706402 Assessing the Efficacy of Network Mapping, Vulnerability Scanning, and Penetration Testing in Enhancing Security for Academic Networks
Authors: Kenny Onayemi
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In an era where academic institutions increasingly rely on information technology, the security of academic networks has emerged as a paramount concern. This comprehensive study delves into the effectiveness of security practices, including network mapping, vulnerability scanning, and penetration testing, within academic networks. Leveraging data from surveys administered to faculty, staff, IT professionals and IT students in the university, the study assesses their familiarity with these practices, perceived effectiveness, and frequency of implementation. The findings reveal that a significant portion of respondents exhibit a strong understanding of network mapping, vulnerability scanning, and penetration testing, highlighting the presence of knowledgeable professionals within academic institutions. Additionally, active scanning using network scanning tools and automated vulnerability scanning tools emerge as highly effective methods. However, concerns arise as the respondents show that the academic institutions conduct these practices rarely or never. Notably, many respondents have reported significant vulnerabilities or security incidents through these security measures within their institution. This study concludes with recommendations to enhance network security awareness and practices among faculty, staff, IT personnel, and students, ultimately fortifying the security posture of academic networks in the digital age.Keywords: network security, academic networks, vulnerability scanning, penetration testing, information security
Procedia PDF Downloads 486401 Influence of the Molecular Architecture of a Polycarboxylate-Based Superplasticizer on the Rheological and Physicomechanical Properties of Cement Pastes
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
Procedia PDF Downloads 816400 An Enhanced AODV Routing Protocol for Wireless Sensor and Actuator Networks
Authors: Apidet Booranawong, Wiklom Teerapabkajorndet
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An enhanced ad-hoc on-demand distance vector routing (E-AODV) protocol for control system applications in wireless sensor and actuator networks (WSANs) is proposed. Our routing algorithm is designed by considering both wireless network communication and the control system aspects. Control system error and network delay are the main selection criteria in our routing protocol. The control and communication performance is evaluated on multi-hop IEEE 802.15.4 networks for building-temperature control systems. The Gilbert-Elliott error model is employed to simulate packet loss in wireless networks. The simulation results demonstrate that the E-AODV routing approach can significantly improve the communication performance better than an original AODV routing under various packet loss rates. However, the control performance result by our approach is not much improved compared with the AODV routing solution.Keywords: WSANs, building temperature control, AODV routing protocol, control system error, settling time, delay, delivery ratio
Procedia PDF Downloads 3306399 Liquid Crystal Elastomers as Light-Driven Star-Shaped Microgripper
Authors: Indraj Singh, Xuan Lee, Yu-Chieh Cheng
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Scientists are very keen on biomimetic research that mimics biological species to micro-robotic devices with the novel functionalities and accessibility. The source of inspiration is the complexity, sophistication, and intelligence of the biological systems. In this work, we design a light-driven star-shaped microgripper, an autonomous soft device which can change the shape under the external stimulus such as light. The design is based on light-responsive Liquid Crystal Elastomers which fabricated onto the polymer coated aligned substrate. The change in shape, controlled by the anisotropicity and the molecular orientation of the Liquid Crystal Elastomer, based on the external stimulus. This artificial star-shaped microgripper is capable of autonomous closure and capable to grab the objects in response to an external stimulus. This external stimulus-responsive materials design, based on soft active smart materials, provides a new approach to autonomous, self-regulating optical systems.Keywords: liquid crystal elastomers, microgripper, smart materials, robotics
Procedia PDF Downloads 1346398 Green Production of Chitosan Nanoparticles and their Potential as Antimicrobial Agents
Authors: L. P. Gomes, G. F. Araújo, Y. M. L. Cordeiro, C. T. Andrade, E. M. Del Aguila, V. M. F. Paschoalin
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The application of nanoscale materials and nanostructures is an emerging area, these since materials may provide solutions to technological and environmental challenges in order to preserve the environment and natural resources. To reach this goal, the increasing demand must be accompanied by 'green' synthesis methods. Chitosan is a natural, nontoxic, biopolymer derived by the deacetylation of chitin and has great potential for a wide range of applications in the biological and biomedical areas, due to its biodegradability, biocompatibility, non-toxicity and versatile chemical and physical properties. Chitosan also presents high antimicrobial activities against a wide variety of pathogenic and spoilage microorganisms. Ultrasonication is a common tool for the preparation and processing of polymer nanoparticles. It is particularly effective in breaking up aggregates and in reducing the size and polydispersity of nanoparticles. High-intensity ultrasonication has the potential to modify chitosan molecular weight and, thus, alter or improve chitosan functional properties. The aim of this study was to evaluate the influence of sonication intensity and time on the changes of commercial chitosan characteristics, such as molecular weight and its potential antibacterial activity against Gram-negative bacteria. The nanoparticles (NPs) were produced from two commercial chitosans, of medium molecular weight (CS-MMW) and low molecular weight (CS-LMW) from Sigma-Aldrich®. These samples (2%) were solubilized in 100 mM sodium acetate pH 4.0, placed on ice and irradiated with an ultrasound SONIC ultrasonic probe (model 750 W), equipped with a 1/2" microtip during 30 min at 4°C. It was used on constant duty cycle and 40% amplitude with 1/1s intervals. The ultrasonic degradation of CS-MMW and CS-LMW were followed up by means of ζ-potential (Brookhaven Instruments, model 90Plus) and dynamic light scattering (DLS) measurements. After sonication, the concentrated samples were diluted 100 times and placed in fluorescence quartz cuvettes (Hellma 111-QS, 10 mm light path). The distributions of the colloidal particles were calculated from the DLS and ζ-potential are measurements taken for the CS-MMW and CS-LMW solutions before and after (CS-MMW30 and CS-LMW30) sonication for 30 min. Regarding the results for the chitosan sample, the major bands can be distinguished centered at Radius hydrodynamic (Rh), showed different distributions for CS-MMW (Rh=690.0 nm, ζ=26.52±2.4), CS-LMW (Rh=607.4 and 2805.4 nm, ζ=24.51±1.29), CS-MMW30 (Rh=201.5 and 1064.1 nm, ζ=24.78±2.4) and CS-LMW30 (Rh=492.5, ζ=26.12±0.85). The minimal inhibitory concentration (MIC) was determined using different chitosan samples concentrations. MIC values were determined against to E. coli (106 cells) harvested from an LB medium (Luria-Bertani BD™) after 18h growth at 37 ºC. Subsequently, the cell suspension was serially diluted in saline solution (0.8% NaCl) and plated on solid LB at 37°C for 18 h. Colony-forming units were counted. The samples showed different MICs against E. coli for CS-LMW (1.5mg), CS-MMW30 (1.5 mg/mL) and CS-LMW30 (1.0 mg/mL). The results demonstrate that the production of nanoparticles by modification of their molecular weight by ultrasonication is simple to be performed and dispense acid solvent addition. Molecular weight modifications are enough to provoke changes in the antimicrobial potential of the nanoparticles produced in this way.Keywords: antimicrobial agent, chitosan, green production, nanoparticles
Procedia PDF Downloads 3196397 Integration Network ASI in Lab Automation and Networks Industrial in IFCE
Authors: Jorge Fernandes Teixeira Filho, André Oliveira Alcantara Fontenele, Érick Aragão Ribeiro
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The constant emergence of new technologies used in automated processes makes it necessary for teachers and traders to apply new technologies in their classes. This paper presents an application of a new technology that will be employed in a didactic plant, which represents an effluent treatment process located in a laboratory of a federal educational institution. At work were studied in the first place, all components to be placed on automation laboratory in order to determine ways to program, parameterize and organize the plant. New technologies that have been implemented to the process are basically an AS-i network and a Profinet network, a SCADA system, which represented a major innovation in the laboratory. The project makes it possible to carry out in the laboratory various practices of industrial networks and SCADA systems.Keywords: automation, industrial networks, SCADA systems, lab automation
Procedia PDF Downloads 5356396 Detecting Earnings Management via Statistical and Neural Networks Techniques
Authors: Mohammad Namazi, Mohammad Sadeghzadeh Maharluie
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Predicting earnings management is vital for the capital market participants, financial analysts and managers. The aim of this research is attempting to respond to this query: Is there a significant difference between the regression model and neural networks’ models in predicting earnings management, and which one leads to a superior prediction of it? In approaching this question, a Linear Regression (LR) model was compared with two neural networks including Multi-Layer Perceptron (MLP), and Generalized Regression Neural Network (GRNN). The population of this study includes 94 listed companies in Tehran Stock Exchange (TSE) market from 2003 to 2011. After the results of all models were acquired, ANOVA was exerted to test the hypotheses. In general, the summary of statistical results showed that the precision of GRNN did not exhibit a significant difference in comparison with MLP. In addition, the mean square error of the MLP and GRNN showed a significant difference with the multi variable LR model. These findings support the notion of nonlinear behavior of the earnings management. Therefore, it is more appropriate for capital market participants to analyze earnings management based upon neural networks techniques, and not to adopt linear regression models.Keywords: earnings management, generalized linear regression, neural networks multi-layer perceptron, Tehran stock exchange
Procedia PDF Downloads 416