Search results for: molecular motors
2072 A Two-Stage Process for the Sustainable Production of Aliphatic Polyesters
Authors: A. Douka, S. Vouyiouka, L. M. Papaspyridi, D. Korres, C. Papaspyrides
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A "green" process was studied for the preparation of partially renewable aliphatic polyesters based on 1,4-butanediol and 1,8-octanediol with various diacids and derivatives, namely diethyl succinate, adipic acid, sebacic acid, 1,12-dodecanedioic acid and 1,14-tetradecanedioic acid. A first step of enzymatic prepolymerization was carried out in the presence of two different solvents, toluene and diphenylether, applying molecular sieves and vacuum, respectively, to remove polycondensation by-products. Poly(octylene adipate) (PE 8.6), poly(octylene dodecanate)(PE 8.12) and poly(octylene tetradecanate) (PE 8.14) were firstly enzymatically produced in toluene using molecular sieves giving however, low-molecular-weight products. Thereafter, the synthesis of PE 8.12 and PE 8.14 was examined under optimized conditions using diphenylether as solvent and a more vigorous by-product removal step, such as application of vacuum. Apart from these polyesters, the optimized process was also implemented for the production of another long-chain polyester-poly(octylene sebacate) (PE 8.10) and a short-chain polyester-poly(butylene succinate) (PE 4.4). Subsequently, bulk post-polymerization in the melt or solid state was performed. SSP runs involved absence of biocatalyst and reaction temperatures (T) in the vicinity of the prepolymer melting point (Tm-T varied between 15.5 up to 4oC). Focusing on PE 4.4 and PE 8.12, SSP took place under vacuum or flowing nitrogen leading to increase of the molecular weight and improvement of the end product physical appearance and thermal properties.Keywords: aliphatic polyester, enzymatic polymerization, solid state polymerization, Novozym 435
Procedia PDF Downloads 3192071 QSAR Modeling of Germination Activity of a Series of 5-(4-Substituent-Phenoxy)-3-Methylfuran-2(5H)-One Derivatives with Potential of Strigolactone Mimics toward Striga hermonthica
Authors: Strahinja Kovačević, Sanja Podunavac-Kuzmanović, Lidija Jevrić, Cristina Prandi, Piermichele Kobauri
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The present study is based on molecular modeling of a series of twelve 5-(4-substituent-phenoxy)-3-methylfuran-2(5H)-one derivatives which have potential of strigolactones mimics toward Striga hermonthica. The first step of the analysis included the calculation of molecular descriptors which numerically describe the structures of the analyzed compounds. The descriptors ALOGP (lipophilicity), AClogS (water solubility) and BBB (blood-brain barrier penetration), served as the input variables in multiple linear regression (MLR) modeling of germination activity toward S. hermonthica. Two MLR models were obtained. The first MLR model contains ALOGP and AClogS descriptors, while the second one is based on these two descriptors plus BBB descriptor. Despite the braking Topliss-Costello rule in the second MLR model, it has much better statistical and cross-validation characteristics than the first one. The ALOGP and AClogS descriptors are often very suitable predictors of the biological activity of many compounds. They are very important descriptors of the biological behavior and availability of a compound in any biological system (i.e. the ability to pass through the cell membranes). BBB descriptor defines the ability of a molecule to pass through the blood-brain barrier. Besides the lipophilicity of a compound, this descriptor carries the information of the molecular bulkiness (its value strongly depends on molecular bulkiness). According to the obtained results of MLR modeling, these three descriptors are considered as very good predictors of germination activity of the analyzed compounds toward S. hermonthica seeds. This article is based upon work from COST Action (FA1206), supported by COST (European Cooperation in Science and Technology).Keywords: chemometrics, germination activity, molecular modeling, QSAR analysis, strigolactones
Procedia PDF Downloads 2792070 Induced Chemistry for Dissociative Electron Attachment to Focused Electron Beam Induced Deposition Precursors Based on Ti, Si and Fe Metal Elements
Authors: Maria Pintea, Nigel Mason
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Induced chemistry is one of the newest pathways in the nanotechnology field with applications in the focused electron beam induced processes for deposition of nm scale structures. Si(OPr)₄ and Ti(OEt)₄ are two of the precursors that have not been so extensively researched, though highly sought for semiconductor and medical applications fields, the two compounds make good candidates for FEBIP and are the subject of velocity slice map imaging analysis for deposition purposes, offering information on kinetic energies, fragmentation channels, and angular distributions. The velocity slice map imaging technique is a method used for the characterization of molecular dynamics of the molecule and the fragmentation channels as a result of induced chemistry. To support the gas-phase analysis, Meso-Bio-Nano simulations of irradiation dynamics studies are employed with final results on Fe(CO)₅ deposited on various substrates. The software is capable of running large scale simulations for complex biomolecular, nano- and mesoscopic systems with applications to thermos-mechanical DNA damage, complex materials, gases, nanoparticles for cancer research and deposition applications for nanotechnology, using a large library of classical potentials, many-body force fields, molecular force fields involved in the classical molecular dynamics.Keywords: focused electron beam induced deposition, FEBID, induced chemistry, molecular dynamics, velocity map slice imaging
Procedia PDF Downloads 1042069 Molecular Diversity of Forensically Relevant Insects from the Cadavers of Lahore
Authors: Sundus Mona, Atif Adnan, Babar Ali, Fareeha Arshad, Allah Rakha
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Molecular diversity is the variation in the abundance of species. Forensic entomology is a neglected field in Pakistan. Insects collected from the crime scene should be handled by forensic entomologists who are currently virtually non-existent in Pakistan. Correct identification of insect specimen along with knowledge of their biodiversity can aid in solving many problems related to complicated forensic cases. Inadequate morphological identification and insufficient thermal biological studies limit the entomological utility in Forensic Medicine. Recently molecular identification of entomological evidence has gained attention globally. DNA barcoding is the latest and established method for species identification. Only proper identification can provide a precise estimation of postmortem intervals. Arthropods are known to be the first tourists scavenging on decomposing dead matter. The objective of the proposed study was to identify species by molecular techniques and analyze their phylogenetic importance with barcoded necrophagous insect species of early succession on human cadavers. Based upon this identification, the study outcomes will be the utilization of established DNA bar codes to identify carrion feeding insect species for concordant estimation of post mortem interval. A molecular identification method involving sequencing of a 658bp ‘barcode’ fragment of the mitochondrial cytochrome oxidase subunit 1 (CO1) gene from collected specimens of unknown dipteral species from cadavers of Lahore was evaluated. Nucleotide sequence divergences were calculated using MEGA 7 and Arlequin, and a neighbor-joining phylogenetic tree was generated. Three species were identified, Chrysomya megacephala, Chrysomya saffranea, and Chrysomya rufifacies with low genetic diversity. The fixation index was 0.83992 that suggests a need for further studies to identify and classify forensically relevant insects in Pakistan. There is an exigency demand for further research especially when immature forms of arthropods are recovered from the crime scene.Keywords: molecular diversity, DNA barcoding, species identification, forensically relevant
Procedia PDF Downloads 1392068 Electron Density Analysis and Nonlinear Optical Properties of Zwitterionic Compound
Authors: A. Chouaih, N. Benhalima, N. Boukabcha, R. Rahmani, F. Hamzaoui
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Zwitterionic compounds have received the interest of chemists and physicists due to their applications as nonlinear optical materials. Recently, zwitterionic compounds exhibiting high nonlinear optical activity have been investigated. In this context, the molecular electron charge density distribution of the title compound is described accurately using the multipolar model of Hansen and Coppens. The net atomic charge and the molecular dipole moment have been determined in order to understand the nature of inter- and intramolecular charge transfer. The study reveals the nature of intermolecular interactions including charge transfer and hydrogen bonds in the title compound. In this crystal, the molecules form dimers via intermolecular hydrogen bonds. The dimers are further linked by C–H...O hydrogen bonds into chains along the c crystallographic axis. This study has also allowed us to determine various nonlinear optical properties such as molecular electrostatic potential, polarizability, and hyperpolarizability of the title compound.Keywords: organic compounds, polarizability, hyperpolarizability, dipole moment
Procedia PDF Downloads 4122067 Effect of Functional Group Position in Co-Formers and Solvent on Cocrystal Polymorphism/Stoichiomorphism: A Case Study
Authors: Luguang Qi, Chuang Xie
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In recent years, there has been an increase in the number of reports on cocrystal polymorphism and stoichiomorphism. However, the research on the factors that influence these phenomena is limited. Herein, picolinamide (PAM), nicotinamide (NAM), and isonicotinamide (INA) were selected as co-formers to form multicomponent solids with 4-chloro-3-sulfamoylbenzoic acid (CSBA). Six new cocrystal forms of CSBA were discovered, and their crystal structures were determined. It was found that PAM and NAM can only form one cocrystal with CSBA, while INA can form up to four cocrystals, including both cocrystal polymorphism and stoichiomorphism. Molecular electrostatic potential analysis and crystal structure analysis showed that the functional group position of PAM limited the diversity of cocrystal synthons, while the lattice energy limited the diversity of cocrystal synthons when NAM acted as a co-former. Only INA was not subject to these restrictions when forming cocrystals. Finally, the influence of solvents on cocrystals was illustrated by determining the ternary phase diagrams. The mechanism of two similar solvents, ethyl acetate, and acetone, controlling the crystallization of cocrystal polymorphism was analyzed by molecular simulations.Keywords: cocrystal polymorphism, cocrystal stoichiomorphism, phase diagram, molecular simulation
Procedia PDF Downloads 642066 Development of Immuno-Modulators: Application of Molecular Dynamics Simulation
Authors: Ruqaiya Khalil, Saman Usmani, Zaheer Ul-Haq
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The accurate characterization of ligand binding affinity is indispensable for designing molecules with optimized binding affinity. Computational tools help in many directions to predict quantitative correlations between protein-ligand structure and their binding affinities. Molecular dynamics (MD) simulation is a modern state-of-the-art technique to evaluate the underlying basis of ligand-protein interactions by characterizing dynamic and energetic properties during the event. Autoimmune diseases arise from an abnormal immune response of the body against own tissues. The current regimen for the described condition is limited to immune-modulators having compromised pharmacodynamics and pharmacokinetics profiles. One of the key player mediating immunity and tolerance, thus invoking autoimmunity is Interleukin-2; a cytokine influencing the growth of T cells. Molecular dynamics simulation techniques are applied to seek insight into the inhibitory mechanisms of newly synthesized compounds that manifested immunosuppressant potentials during in silico pipeline. In addition to estimation of free energies associated with ligand binding, MD simulation yielded us a great deal of information about ligand-macromolecule interactions to evaluate the pattern of interactions and the molecular basis of inhibition. The present study is a continuum of our efforts to identify interleukin-2 inhibitors of both natural and synthetic origin. Herein, we report molecular dynamics simulation studies of Interluekin-2 complexed with different antagonists previously reported by our group. The study of protein-ligand dynamics enabled us to gain a better understanding of the contribution of different active site residues in ligand binding. The results of the study will be used as the guide to rationalize the fragment based synthesis of drug-like interleukin-2 inhibitors as immune-modulators.Keywords: immuno-modulators, MD simulation, protein-ligand interaction, structure-based drug design
Procedia PDF Downloads 2502065 Characterization of Molecular Targets to Mediate Skin Itch and Inflammation
Authors: Anita Jäger, Andrew Salazar, Jörg von Hagen, Harald Kolmar
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In the treatment of individuals with sensitive and psoriatic skin, several inflammation and itch-related molecular and cellular targets have been identified, but many of these have yet to be characterized. In this study, we present two potential targets in the skin that can be linked to the inflammation and itch cycle. 11ßHSD1 is the enzyme responsible for converting inactive cortisone to active cortisol used to transmit signals downstream. The activation of the receptor NK1R correlates with promoting inflammation and the perception of itch and pain in the skin. In this study, both targets have been investigated based on their involvement in inflammation. The role of both identified targets was characterized based on the secretion of inflammation cytokine- IL6, IL-8, and CCL2, as well as phosphorylation and signaling pathways. It was found that treating skin cells with molecules able to inhibit inflammatory pathways results in the reduction of inflammatory signaling molecules secreted by skin cells and increases their proliferative capacity. Therefore, these molecular targets and their associated pathways show therapeutic potential and can be mitigated via small molecules. This research can be used for further studies in inflammation and itch pathways and can help to treat pathological symptoms.Keywords: inflammation, itch, signaling pathway, skin
Procedia PDF Downloads 1142064 Molecular Detection of Tuberculosis in Dogs in the Three North-Eastern States Assam, Mizoram and Nagaland of India
Authors: A. G. Barua, Uttam Rajkhowa, Pranjal Moni Nath, Nur Abdul Kadir
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Mycobacterium tuberculosis (MTB) is one of the most closely-related intracellular bacterial pathogens, grouped as the M. tuberculosis complex (MTC). MTB, the primary agent of human tuberculosis (TB), can develop clinical TB in animals as 75 percent of canine mycobacterial infection is caused by close contact with an infected human being. In the present study, molecular detection of TB in dogs in three North-eastern states of India, Assam Mizoram, and Nagaland was carried out. So far, there has been a lack of systematic study in these regions, hampered by slow diagnostic methods and poor infrastructure. In an attempt to rectify this situation, molecular epidemiology was carried out for nine months to detect canine TB in a sample of 340 dogs. Isolation of DNA was done with swabs (throat/nasal), nodules of lungs and fluids from 100 suspected dogs and the molecular study were carried out with the help of conventional and real-time PCR. Post-mortem study was also carried out. Our results showed that the prevalence of clinical TB in dogs from a high-risk setting was 1 percent. However, the prevalence of immunological sensitization to M. tuberculosis antigen in dogs living in contact with sputum smeared positive TB cases was almost 50 percent. The latter setting had the maximum impact in terms of TB transmission. During the study period, a survey with a standard questionnaire was carried out in the TB hospitals to study reverse zoonosis. It was observed that an infected human being was one of the major risk factors for dogs to contract the infection. This observation was drawn by examining the probable airborne transmission from humans to their pets or strays. The present study helped to discover the nuances of TB transmission more clearly and systematically as compared to other sporadic tests to detect MTB in canine.Keywords: Assam and Nagaland, canine TB, India, molecular detection, tuberculosis
Procedia PDF Downloads 1382063 Low Molecular Weight Heparin during Pregnancy
Authors: Sihana Ahmeti Lika, Merita Dauti, Ledjan Malaj
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The objective of this study is to analyze the prophylactic usage of low molecular weight heparine (LMWH) along pregnancy and the correlation between their usage and month/week of pregnancy, in the Department of Gynecology and Obstetrics, at Clinical Hospital in Tetovo. A retrospective study was undertaken during 01 January–31 December 2012. Over of one year, the total number of patients was 4636. Among the 1447 (32.21%) pregnant women, 298 (20.59%) of them were prescribed LMWH. The majority of patients given LMWH, 119 (39.93%) were diagnosed hypercoagulable. The age group with the highest attendance was 25-35, 141 patients (47.32%). For 195 (65.44%) patients, this was their first pregnancy. Earliest stage of using LMWH was the second month of pregnancy 4 (1.34%) cases. The most common patients, were 70 women along the seventh month (23.49%), followed by 68 in the ninth month of pregnancy (22.81%). Women in the 28th gestational week, were found to be the most affected, a total of 55 (78.57%) were in that week. Clexane 2000 and Fraxiparine 0.3 were the most common for which low molecular weight heparine was prescribed. The number of patients which received Clexane 2000 was 84 (28.19%), followed by those with Fraxiparine 0.3 81 (27.18%). The administration of LMWH is associated with long hospitalization (median 14,6 days).Keywords: hypercoagulable state, low moleculare weight heparine, month of pregnancy, pregnant women
Procedia PDF Downloads 3462062 Clinical and Molecular Characterization of Mycoplasmosis in Sheep in Egypt
Authors: Walid Mousa, Mohamed Nayel, Ahmed Zaghawa, Akram Salama, Ahmed El-Sify, Hesham Rashad, Dina El-Shafey
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Mycoplasmosis in small ruminants constitutes a serious contagious problem in smallholders causing severe economic losses worldwide. This study was conducted to determine the clinical, Minimum Inhibitory Concentration (MIC) and molecular characterization of Mycoplasma species associated in sheep breeding herds in Menoufiya governorate, Egypt. Out of the examination of 400 sheep, 104 (26%) showed respiratory manifestations, nasal discharges, cough and conjunctivitis with systemic body reaction. Meanwhile, out of these examined sheep, only 56 (14%) were positive for mycoplasma isolation onto PPLO(Pleuropneumonia-like organisms) specific medium. The MIC for evaluating the efficacy of sensitivity of Mycoplasma isolates against different antibiotics groups revealed that both the Linospectin and Tylosin with 2ug, 0.25ug/ml concentration were the most effective antibiotics for Mycoplasma isolates. The application of PCR was the rapid, specific and sensitive molecular approach for detection of M. ovipneumoniae, and M. arginine at 390 and 326 bp, respectively, in all tested isolates. In conclusion, the diagnosis of Mycoplsamosis in sheep is important to achieve effective control measures and minimizing the disease dissemination among sheep herds.Keywords: MIC, mycoplasmosis, PCR, sheep
Procedia PDF Downloads 2192061 Applications of AFM in 4D to Optimize the Design of Genetic Nanoparticles
Authors: Hosam Abdelhady
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Filming the behaviors of individual DNA molecules in their environment when they interact with individual medicinal nano-polymers in a molecular scale has opened the door to understand the effect of the molecular shape, size, and incubation time with nanocarriers on optimizing the design of robust genetic Nano molecules able to resist the enzymatic degradation, enter the cell, reach to the nucleus and kill individual cancer cells in their environment. To this end, we will show how we applied the 4D AFM as a guide to finetune the design of genetic nanoparticles and to film the effects of these nanoparticles on the nanomechanical and morphological profiles of individual cancer cells.Keywords: AFM, dendrimers, nanoparticles, DNA, gene therapy, imaging
Procedia PDF Downloads 702060 Density Determination by Dilution for Extra Heavy Oil Residues Obtained Using Molecular Distillation and Supercritical Fluid Extraction as Upgrading and Refining Process
Authors: Oscar Corredor, Alexander Guzman, Adan Leon
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Density is a bulk physical property that indicates the quality of a petroleum fraction. It is also a useful property to estimate various physicochemical properties of fraction and petroleum fluids; however, the determination of density of extra heavy residual (EHR) fractions by standard methodologies, (ASTM D70) shows limitations for samples with higher densities than 1.0879 g/cm3. For this reason, a dilution methodology was developed in order to determinate density for those particular fractions, 87 (EHR) fractions were obtained as products of the fractionation of Colombian typical Vacuum Distillation Residual Fractions using molecular distillation (MD) and extraction with Solvent N-hexane in Supercritical Conditions (SFEF) pilot plants. The proposed methodology showed reliable results that can be demonstrated with the standard deviation of repeatability and reproducibility values of 0.0031 and 0.0061 g/ml respectively. In the same way, it was possible to determine densities in fractions EHR up to 1.1647g/cm3 and °API values obtained were ten times less than the water reference value.Keywords: API, density, vacuum residual, molecular distillation, supercritical fluid extraction
Procedia PDF Downloads 2612059 Measurement Technologies for Advanced Characterization of Magnetic Materials Used in Electric Drives and Automotive Applications
Authors: Lukasz Mierczak, Patrick Denke, Piotr Klimczyk, Stefan Siebert
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Due to the high complexity of the magnetization in electrical machines and influence of the manufacturing processes on the magnetic properties of their components, the assessment and prediction of hysteresis and eddy current losses has remained a challenge. In the design process of electric motors and generators, the power losses of stators and rotors are calculated based on the material supplier’s data from standard magnetic measurements. This type of data does not include the additional loss from non-sinusoidal multi-harmonic motor excitation nor the detrimental effects of residual stress remaining in the motor laminations after manufacturing processes, such as punching, housing shrink fitting and winding. Moreover, in production, considerable attention is given to the measurements of mechanical dimensions of stator and rotor cores, whereas verification of their magnetic properties is typically neglected, which can lead to inconsistent efficiency of assembled motors. Therefore, to enable a comprehensive characterization of motor materials and components, Brockhaus Measurements developed a range of in-line and offline measurement technologies for testing their magnetic properties under actual motor operating conditions. Multiple sets of experimental data were obtained to evaluate the influence of various factors, such as elevated temperature, applied and residual stress, and arbitrary magnetization on the magnetic properties of different grades of non-oriented steel. Measured power loss for tested samples and stator cores varied significantly, by more than 100%, comparing to standard measurement conditions. Quantitative effects of each of the applied measurement were analyzed. This research and applied Brockhaus measurement methodologies emphasized the requirement for advanced characterization of magnetic materials used in electric drives and automotive applications.Keywords: magnetic materials, measurement technologies, permanent magnets, stator and rotor cores
Procedia PDF Downloads 1372058 Basic Calibration and Normalization Techniques for Time Domain Reflectometry Measurements
Authors: Shagufta Tabassum
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The study of dielectric properties in a binary mixture of liquids is very useful to understand the liquid structure, molecular interaction, dynamics, and kinematics of the mixture. Time-domain reflectometry (TDR) is a powerful tool for studying the cooperation and molecular dynamics of the H-bonded system. In this paper, we discuss the basic calibration and normalization procedure for time-domain reflectometry measurements. Our approach is to explain the different types of error occur during TDR measurements and how these errors can be eliminated or minimized.Keywords: time domain reflectometry measurement techinque, cable and connector loss, oscilloscope loss, and normalization technique
Procedia PDF Downloads 1942057 Photoresponse of Epitaxial GaN Films Grown by Plasma-Assisted Molecular Beam Epitaxy
Authors: Nisha Prakash, Kritika Anand, Arun Barvat, Prabir Pal, Sonachand Adhikari, Suraj P. Khanna
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Group-III nitride semiconductors (GaN, AlN, InN and their ternary and quaternary compounds) have attracted a great deal of attention for the development of high-performance Ultraviolet (UV) photodetectors. Any midgap defect states in the epitaxial grown film have a direct influence on the photodetectors responsivity. The proportion of the midgap defect states can be controlled by the growth parameters. To study this we have grown high quality epitaxial GaN films on MOCVD- grown GaN template using plasma-assisted molecular beam epitaxy (PAMBE) with different growth parameters. Optical and electrical properties of the films were characterized by room temperature photoluminescence and photoconductivity measurements, respectively. The observed persistent photoconductivity behaviour is proportional to the yellow luminescence (YL) and the absolute responsivity has been found to decrease with decreasing YL. The results will be discussed in more detail later.Keywords: gallium nitride, plasma-assisted molecular beam epitaxy, photoluminescence, photoconductivity, persistent photoconductivity, yellow luminescence
Procedia PDF Downloads 3112056 Quantum Chemical Calculations on Molecular Structure, Spectroscopy and Non-Linear Optical Properties of Some Chalcone Derivatives
Authors: Archana Gupta, Rajesh Kumar
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The chemistry of chalcones has generated intensive scientific studies throughout the world. Especially, interest has been focused on the synthesis and biodynamic activities of chalcones. The blue light transmittance, excellent crystallizability and the two planar rings connected through a conjugated double bond show that chalcone derivatives are superior nonlinear organic compounds. 3-(2-Chloro-6-fluoro¬phen¬yl)-1-(2-thien¬yl) prop-2-en-1-one, 3-(2, 4- Dichlorophenyl) – 1 - (4-methylphenyl) – prop -2-en-1-one, (2E)-3-[4-(methylsulfanyl) phenyl]-1-(4-nitrophenyl) prop-2-en-1-one are some chalcone derivatives exhibiting non linear optical (NLO) properties. NLO materials have been extensively investigated in recent years as they are the key elements for photonic technologies of optical communication, optical interconnect oscillator, amplifier, frequency converter etc. Due to their high molecular hyperpolarizabilities, organic materials display a number of significant NLO properties. Experimental measurements and theoretical calculations on molecular hyperpolarizability β have become one of the key factors in the design of second order NLO materials. Theoretical determination of hyperpolarizability is quite useful both in understanding the relationship between the molecular structure and NLO properties. It also provides a guideline to experimentalists for the design and synthesis of organic NLO materials. Quantum-chemical calculations have made an important contribution to the understanding of the electronic polarization underlying the molecular NLO processes and the establishment of structure–property relationships. In the present investigation, the detailed vibrational analysis of some chalcone derivatives is taken up to understand the correlation of the charge transfer interaction and the NLO activity of the molecules based on density functional theory calculations. The vibrational modes contributing toward the NLO activity have been identified and analyzed. Rather large hyperpolarizability derived by theoretical calculations suggests the possible future use of these compounds for non-linear optical applications. The study suggests the importance of π - conjugated systems for non-linear optical properties and the possibility of charge transfer interactions. We hope that the results of the present study of chalcone derivatives are of assistance in development of new efficient materials for technological applications.Keywords: hyperpolarizability, molecular structure, NLO material, quantum chemical calculations
Procedia PDF Downloads 2292055 Proportional and Integral Controller-Based Direct Current Servo Motor Speed Characterization
Authors: Adel Salem Bahakeem, Ahmad Jamal, Mir Md. Maruf Morshed, Elwaleed Awad Khidir
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Direct Current (DC) servo motors, or simply DC motors, play an important role in many industrial applications such as manufacturing of plastics, precise positioning of the equipment, and operating computer-controlled systems where speed of feed control, maintaining the position, and ensuring to have a constantly desired output is very critical. These parameters can be controlled with the help of control systems such as the Proportional Integral Derivative (PID) controller. The aim of the current work is to investigate the effects of Proportional (P) and Integral (I) controllers on the steady state and transient response of the DC motor. The controller gains are varied to observe their effects on the error, damping, and stability of the steady and transient motor response. The current investigation is conducted experimentally on a servo trainer CE 110 using analog PI controller CE 120 and theoretically using Simulink in MATLAB. Both experimental and theoretical work involves varying integral controller gain to obtain the response to a steady-state input, varying, individually, the proportional and integral controller gains to obtain the response to a step input function at a certain frequency, and theoretically obtaining the proportional and integral controller gains for desired values of damping ratio and response frequency. Results reveal that a proportional controller helps reduce the steady-state and transient error between the input signal and output response and makes the system more stable. In addition, it also speeds up the response of the system. On the other hand, the integral controller eliminates the error but tends to make the system unstable with induced oscillations and slow response to eliminate the error. From the current work, it is desired to achieve a stable response of the servo motor in terms of its angular velocity subjected to steady-state and transient input signals by utilizing the strengths of both P and I controllers.Keywords: DC servo motor, proportional controller, integral controller, controller gain optimization, Simulink
Procedia PDF Downloads 1012054 Deposition Rates and Annealing Effects on the Growth of Nb Thin Film on Cu Substrate: Molecular Dynamic Simulation
Authors: Lablali Mohammed, Mes-Adi Hassan, Mazroui M’Hammed
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To tackle the complexity of grasping atomic-scale structures and unraveling the factors affecting the development of thin films. In our work, we perform the deposition of Nb atoms on Cu substrates using the molecular dynamics simulation combined with the embedded atom method to describe the interaction between different atoms. We investigated the impact of varying deposition rates and thermal annealing processes on the microstructural, morphological, and mechanical characteristics of the deposited Nb film. Our findings reveal that Nb atom growth on the Cu substrate occurs in island mode, accompanied by the presence of nucleation phenomena during growth. On the other hand, mixing behavior was observed at the interface between the film and the substrate, where Nb penetration is initially limited to the first Cu layer, whereas Cu atoms diffuse until reaching the third layer in the Nb film. Furthermore, Nb exhibits a BCC structure, with a significant concentration observed at a rate of 5 atoms/ps, and annealing further amplifies these percentages. Deposition at different rates leads to distinct levels of compressive normal and biaxial stress.Keywords: molecular dynamics, Nb thin film, structure and morphology, atomic penetration
Procedia PDF Downloads 182053 Wireless FPGA-Based Motion Controller Design by Implementing 3-Axis Linear Trajectory
Authors: Kiana Zeighami, Morteza Ozlati Moghadam
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Designing a high accuracy and high precision motion controller is one of the important issues in today’s industry. There are effective solutions available in the industry but the real-time performance, smoothness and accuracy of the movement can be further improved. This paper discusses a complete solution to carry out the movement of three stepper motors in three dimensions. The objective is to provide a method to design a fully integrated System-on-Chip (SOC)-based motion controller to reduce the cost and complexity of production by incorporating Field Programmable Gate Array (FPGA) into the design. In the proposed method the FPGA receives its commands from a host computer via wireless internet communication and calculates the motion trajectory for three axes. A profile generator module is designed to realize the interpolation algorithm by translating the position data to the real-time pulses. This paper discusses an approach to implement the linear interpolation algorithm, since it is one of the fundamentals of robots’ movements and it is highly applicable in motion control industries. Along with full profile trajectory, the triangular drive is implemented to eliminate the existence of error at small distances. To integrate the parallelism and real-time performance of FPGA with the power of Central Processing Unit (CPU) in executing complex and sequential algorithms, the NIOS II soft-core processor was added into the design. This paper presents different operating modes such as absolute, relative positioning, reset and velocity modes to fulfill the user requirements. The proposed approach was evaluated by designing a custom-made FPGA board along with a mechanical structure. As a result, a precise and smooth movement of stepper motors was observed which proved the effectiveness of this approach.Keywords: 3-axis linear interpolation, FPGA, motion controller, micro-stepping
Procedia PDF Downloads 2032052 The Analysis of Own Signals of PM Electrical Machines – Example of Eccentricity
Authors: Marcin Baranski
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This article presents a vibration diagnostic method designed for permanent magnets (PM) traction motors. Those machines are commonly used in traction drives of electrical vehicles. Specific structural properties of machines excited by permanent magnets are used in this method - electromotive force (EMF) generated due to vibrations. This work presents: field-circuit model, results of static tests, results of calculations and simulations.Keywords: electrical vehicle, permanent magnet, traction drive, vibrations, electrical machine, eccentricity
Procedia PDF Downloads 6192051 Integrating Inference, Simulation and Deduction in Molecular Domain Analysis and Synthesis with Peculiar Attention to Drug Discovery
Authors: Diego Liberati
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Standard molecular modeling is traditionally done through Schroedinger equations via the help of powerful tools helping to manage them atom by atom, often needing High Performance Computing. Here, a full portfolio of new tools, conjugating statistical inference in the so called eXplainable Artificial Intelligence framework (in the form of Machine Learning of understandable rules) to the more traditional modeling and simulation control theory of mixed dynamic logic hybrid processes, is offered as quite a general purpose even if making an example to a popular chemical physics set of problems.Keywords: understandable rules ML, k-means, PCA, PieceWise Affine Auto Regression with eXogenous input
Procedia PDF Downloads 142050 Quantum Chemical Calculations Synthesis and Corrosion Inhibition Efficiency of Nonionic Surfactants on API X65 Steel Surface under H2s Environment
Authors: E. G. Zaki, M. A. Migahed, A. M. Al-Sabagh, E. A. Khamis
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Inhibition effect of four novel nonionic surfactants based on sulphonamide, of linear alkyl benzene sulphonic acid (LABS), was reacted with 1 mole triethylenetetramine, tetraethylenepentamine then Ethoxylation of amide X 65 type carbon steel in oil wells formation water under H2S environment was investigated by electrochemical measurements. Scanning electron microscopy (SEM) and energy dispersion X-ray (EDX) were used to characterize the steel surface. The results showed that these surfactants act as a corrosion inhibitor in and their inhibition efficiencies depend on the ethylene oxide content in the system. The obtained results showed that the percentage inhibition efficiency (η%) was increased by increasing the inhibitor concentration until the critical micelle concentration (CMC) reached The quantum chemistry calculations were carried out to study the molecular geometry and electronic structure of obtained derivatives. The energy gap between the highest occupied molecular orbital and lowest unoccupied molecular orbital has been calculated using the theoretical computations to reflect the chemical reactivity and kinetic stability of compounds.Keywords: corrosion, surfactants, steel surface, quantum
Procedia PDF Downloads 3612049 Promoted Thermoelectric Properties of Polymers through Controlled Tie-Chain Incorporation
Authors: Wenjin Zhu, Ian E. Jacobs, Henning Sirringhaus
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We have demonstrated a model system for the controlled incorporation of tie-chains into semicrystalline conjugated polymers using blends of different molecular weights that leads to a significant increase in electrical conductivity. Through careful assessment of the microstructural evolution upon tie chain incorporation we have demonstrated that no major changes in phase morphology or structural order in the crystalline domains occur and that the observed enhancement in electrical conductivity can only be explained consistently by tie chains facilitating the transport across grain boundaries between the crystalline domains. Here we studied the thermoelectric properties of aligned, ion exchange-doped ribbon phase PBTTT with blends of different molecular weight components. We demonstrate that in blended films higher electrical conductivities (up to 4810.1 S/cm), Seebeck coefficients and thermoelectric power factors of up to 172.6 μW m-1 K-2 can be achieved than in films with single component molecular weights. We investigate the underpinning thermoelectric transport physics, including structural and spectroscopic characterization, to better understand how controlled tie chain incorporation can be used to enhance the thermoelectric performance of aligned conjugated polymers.Keywords: organic electronics, thermoelectrics, conjugated polymers, tie chain
Procedia PDF Downloads 532048 Superamolecular Chemistry and Packing of FAMEs in the Liquid Phase for Optimization of Combustion and Emission
Authors: Zeev Wiesman, Paula Berman, Nitzan Meiri, Charles Linder
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Supramolecular chemistry refers to the domain of chemistry beyond that of molecules and focuses on the chemical systems made up of a discrete number of assembled molecular sub units or components. Biodiesel components self arrangements is closely related/affect their physical properties in combustion systems and emission. Due to technological difficulties, knowledge regarding the molecular packing of FAMEs (biodiesel) in the liquid phase is limited. Spectral tools such as X-ray and NMR are known to provide evidences related to molecular structure organization. Recently, it was reported by our research group that using 1H Time Domain NMR methodology based on relaxation time and self diffusion coefficients, FAMEs clusters with different motilities can be accurately studied in the liquid phase. Head to head dimarization with quasi-smectic clusters organization, based on molecular motion analysis, was clearly demonstrated. These findings about the assembly/packing of the FAME components are directly associated with fluidity/viscosity of the biodiesel. Furthermore, these findings may provide information of micro/nano-particles that are formed in the delivery and injection system of various combustion systems (affected by thermodynamic conditions). Various relevant parameters to combustion such as: distillation/Liquid Gas phase transition, cetane number/ignition delay, shoot, oxidation/NOX emission maybe predicted. These data may open the window for further optimization of FAME/diesel mixture in terms of combustion and emission.Keywords: supermolecular chemistry, FAMEs, liquid phase, fluidity, LF-NMR
Procedia PDF Downloads 3362047 Molecular Characterization and Phylogenetic Analysis of Capripoxviruses from Outbreak in Iran 2021
Authors: Maryam Torabi, Habibi, Abdolahi, Mohammadi, Hassanzadeh, Darban Maghami, Baghi
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Sheeppox Virus (SPPV) and goatpox virus (GTPV) are considerable diseases of sheep, and goats, caused by viruses of the Capripoxvirus (CaPV) genus. They are responsible for economic losses. Animal mortality, morbidity, cost of vaccinations, and restrictions in animal products’ trade are the reasons of economic losses. Control and eradication of CaPV depend on early detection of outbreaks so that molecular detection and genetic analysis could be effective to this aim. This study was undertaken to molecularly characterize SPPV and GTPV strains that have been circulating in Iran. 120 skin papules and nodule biopsies were collected from different regions of Iran and were examined for SPPV, GTPV viruses using TaqMan Real -Time PCR. Some of these amplified genes were sequenced, and phylogenetic trees were constructed. Out of the 120 samples analysed, 98 were positive for CaPV by Real- Time PCR (81.6%), and most of them wereSPPV. then 10 positive samples were sequenced and characterized by amplifying the ORF 103CaPV gene. sequencing and phylogenetic analysis for these positive samples revealed a high percentage of identity with SPPV isolated from different countries in Middle East. In conclusions, molecular characterization revealed nearly complete identity with all recent SPPVs strains in local countries that requires further studies to monitor the virus evolution and transmission pathways to better understand the virus pathobiology that will help for SPPV control.Keywords: molecular epidemiology, Real-Time PCR, phylogenetic analysis, capripoxviruses
Procedia PDF Downloads 1362046 Molecular Docking and Synthesis of Nitrogen-Containing Bisphosphonates
Authors: S. Ghalem, M. Mesmoudi, I. Daoudand, H. Allali
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The nitrogen-containing bisphosphonates (N-BPs) are well established as the treatments of choice for disorders of excessive bone resorption, myeloma and bone metastases, and osteoporosis. They inhibit farnesyl pyrophosphate synthase (FFPS), a key enzyme in the mevalonate pathway, resulting in inhibition of the prenylation of small GTP-binding proteins in osteoclasts and disruption of their cytoskeleton, adhesion/spreading, and invasion of cancer cells. A very few examples for synthesis of α-amino bisphosphonates based on several amino acids are known from the literature. In the present work, esters of aminoacid react with ketophsophonate (or their analog acid or acyl) to afford the desired products, α-iminophosphonates. The reaction of imine with dimethyl phosphate in the presence of catalytic amount of I2 give ester of α-aminobisphosphonate as sole product in good yield. Finally, we used computational docking methods to predict how several α-aminobisphosphonates bind to FPPS and how R and X influence. Pamidronate, β-aminobisphosphonate already marketed, was used as reference. These results are of interest since they represent a new and simple way to sythesize α-aminobisphosphonates with a free COOH group increased by R2 functionalisable and opening up the possibility of using the molecular docking to facilitate the design of other, novel FFPS inhibitors.Keywords: drug research, cancer, α-amino bisphosphonates, molecular docking
Procedia PDF Downloads 2652045 Molecular-Dynamics Study of H₂-C₃H₈-Hydrate Dissociation: Non-Equilibrium Analysis
Authors: Mohammad Reza Ghaani, Niall English
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Hydrogen is looked upon as the next-generation clean-energy carrier; the search for an efficient material and method for storing hydrogen has been, and is, pursued relentlessly. Clathrate hydrates are inclusion compounds wherein guest gas molecules like hydrogen are trapped in a host water-lattice framework. These types of materials can be categorised as potentially attractive hosting environments for physical hydrogen storage (i.e., no chemical reaction upon storage). Non-equilibrium molecular dynamics (NEMD) simulations have been performed to investigate thermal-driven break-up of propane-hydrate interfaces with liquid water at 270-300 K, with the propane hydrate containing either one or no hydrogen molecule in each of its small cavities. In addition, two types of hydrate-surface water-lattice molecular termination were adopted, at the hydrate edge with water: a 001-direct surface cleavage and one with completed cages. The geometric hydrate-ice-liquid distinction criteria of Báez and Clancy were employed to distinguish between the hydrate, ice lattices, and liquid-phase. Consequently, the melting temperatures of interface were estimated, and dissociation rates were observed to be strongly dependent on temperature, with higher dissociation rates at larger over-temperatures vis-à-vis melting. The different hydrate-edge terminations for the hydrate-water interface led to statistically-significant differences in the observed melting point and dissociation profile: it was found that the clathrate with the planar interface melts at around 280 K, whilst the melting temperature of the cage-completed interface was determined to be circa 270 K.Keywords: hydrogen storage, clathrate hydrate, molecular dynamics, thermal dissociation
Procedia PDF Downloads 2662044 Synthesis and Pharmaco-Potential Evaluation of Quinoline Hybrids
Authors: Paul Awolade, Parvesh Singh
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The global threat of pathogenic resistance to available therapeutic agents has become a menace to clinical practice, public health and man’s existence inconsequential. This has therefore led to an exigency in the development of new molecular scaffolds with profound activity profiles. In this vein, a versatile synthetic tool for accessing new molecules by incorporating two or more pharmacophores into a single entity with the unique ability to be recognized by multiple receptors hence leading to an improved bioactivity, known as molecular hybridization, has been explored with tremendous success. Accordingly, aware of the similarity in pharmacological activity spectrum of quinoline and 1,2,3-triazole pharmacophores such as; anti-Alzheimer, anticancer, anti-HIV, antimalarial and antimicrobial to mention but a few, the present study sets out to synthesize hybrids of quinoline and 1,2,3-triazole. The hybrids were accessed via click chemistry using copper catalysed azide-alkyne 1,3-dipolar cycloaddition reaction. All synthesized compounds were evaluated for their pharmaco-potential in an antimicrobial assay out of which the 3-OH derivative emerged as the most active with MIC value of 4 μg/mL against Cryptococcus neoformans; a value superior to standard Fluconazole and comparable to Amphotericin B. Structures of synthesized hybrids were elucidated using appropriate spectroscopic techniques (1H, 13C and 2D NMR, FT-IR and HRMS).Keywords: bioisostere, click chemistry, molecular hybridization, quinoline, 1, 2, 3-triazole
Procedia PDF Downloads 1202043 Development of Milky Products Leavend by Kefir Grains with Reduced Lactose and Flavored with Tropical Fruit
Authors: A. L. Balieiro, D. S. Silveira, R. A. Santos, L. S. Freitas, O. L. S. De Alsina, A. S. Lima, C. M. F. Soares
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The state of Sergipe has been emerging in milk production, mainly in the dairy basin located in the northeast of the state of the Brazil. However, this area concentrates the production of dairy, developing diverse products with higher aggregated value and scent and regional flavours. With this goal the present wok allows the development of dairy drinks with reduced lactose index, using kefir grains flavored with mangaba pulp. Initially, the removal of milk lactose was evaluated in adsorption columns completed with silica particles obtained by molecular impression technique, using sol ? gel method with the presence and absence of lactose biomolecule, molecular imprinted polymer (PIM) or pure matrix (MP), respectively. Then kefir grains were used for the development of dairy drinks flavored with regional fruits (mangaba). The products were analyzed sensorially, evaluated the probiotic potential and the removal of the lactose. Among the products obtained, the one that present best result in the sensorially was to the drink with removal PIM flavored of mangaba, for which around 60% of the testers indicated that would buy the new product.Keywords: molecular imprinted polymer, milk, lactose, kefir
Procedia PDF Downloads 278