Search results for: molecular motion
Commenced in January 2007
Frequency: Monthly
Edition: International
Paper Count: 3399

Search results for: molecular motion

2979 Development of Immuno-Modulators: Application of Molecular Dynamics Simulation

Authors: Ruqaiya Khalil, Saman Usmani, Zaheer Ul-Haq

Abstract:

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

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2978 Characterization of Molecular Targets to Mediate Skin Itch and Inflammation

Authors: Anita Jäger, Andrew Salazar, Jörg von Hagen, Harald Kolmar

Abstract:

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

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2977 Controlling the Process of a Chicken Dressing Plant through Statistical Process Control

Authors: Jasper Kevin C. Dionisio, Denise Mae M. Unsay

Abstract:

In a manufacturing firm, controlling the process ensures that optimum efficiency, productivity, and quality in an organization are achieved. An operation with no standardized procedure yields a poor productivity, inefficiency, and an out of control process. This study focuses on controlling the small intestine processing of a chicken dressing plant through the use of Statistical Process Control (SPC). Since the operation does not employ a standard procedure and does not have an established standard time, the process through the assessment of the observed time of the overall operation of small intestine processing, through the use of X-Bar R Control Chart, is found to be out of control. In the solution of this problem, the researchers conduct a motion and time study aiming to establish a standard procedure for the operation. The normal operator was picked through the use of Westinghouse Rating System. Instead of utilizing the traditional motion and time study, the researchers used the X-Bar R Control Chart in determining the process average of the process that is used for establishing the standard time. The observed time of the normal operator was noted and plotted to the X-Bar R Control Chart. Out of control points that are due to assignable cause were removed and the process average, or the average time the normal operator conducted the process, which was already in control and free form any outliers, was obtained. The process average was then used in determining the standard time of small intestine processing. As a recommendation, the researchers suggest the implementation of the standard time established which is with consonance to the standard procedure which was adopted from the normal operator. With that recommendation, the whole operation will induce a 45.54 % increase in their productivity.

Keywords: motion and time study, process controlling, statistical process control, X-Bar R Control chart

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2976 Normal Meniscal Extrusion Using Ultrasonography during the Different Range of Motion Running Head: Sonography for Meniscal Extrusion

Authors: Arash Sharafat Vaziri, Leila Aghaghazvini, Soodeh Jahangiri, Mohammad Tahami, Roham Borazjani, Mohammad Naghi Tahmasebi, Hamid Rabie, Hesan Jelodari Mamaghani, Fardis Vosoughi, Maryam Salimi

Abstract:

Aims: It is essential to know the normal extrusion measures in order to detect pathological ones. In this study, we aimed to define some normal reference values for meniscal extrusion in the normal knees during different ranges of motion. Methods: The amount of anterior and posterior portion of meniscal extrusion among twenty-one asymptomatic volunteers (42 knees) were tracked at 0, 45, and 90 degrees of knee flexion using an ultrasound machine. The repeated measures analysis of variance (ANOVA) was used to show the interaction between the amounts of meniscal extrusion and the different degrees of knee flexion. Result: The anterior portion of the lateral menisci at full knee extension (0.59±1.40) and the posterior portion of the medial menisci during 90° flexion (3.06±2.36) showed the smallest and the highest mean amount of extrusion, respectively. The normal average amounts of anterior extrusion were 1.12± 1.17 mm and 0.99± 1.34 mm for medial and lateral menisci, respectively. The posterior meniscal normal extrusions were significantly increasing in both medial and lateral menisci during the survey (F= 20.250 and 11.298; both P-values< 0.001) as they were measured at 2.37± 2.16 mm and 1.53± 2.18 mm in order. Conclusion: The medial meniscus can extrude 1.74± 1.84 mm normally, while this amount was 1.26± 1.82 mm for the lateral meniscus. These measures commonly increased with the rising of knee flexion motion. Likewise, the posterior portion showed more extrusion than the anterior portion on both sides. These measures commonly increased with higher knee flexion.

Keywords: meniscal extrusion, ultrasonography, knee

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2975 Stable Diffusion, Context-to-Motion Model to Augmenting Dexterity of Prosthetic Limbs

Authors: André Augusto Ceballos Melo

Abstract:

Design to facilitate the recognition of congruent prosthetic movements, context-to-motion translations guided by image, verbal prompt, users nonverbal communication such as facial expressions, gestures, paralinguistics, scene context, and object recognition contributes to this process though it can also be applied to other tasks, such as walking, Prosthetic limbs as assistive technology through gestures, sound codes, signs, facial, body expressions, and scene context The context-to-motion model is a machine learning approach that is designed to improve the control and dexterity of prosthetic limbs. It works by using sensory input from the prosthetic limb to learn about the dynamics of the environment and then using this information to generate smooth, stable movements. This can help to improve the performance of the prosthetic limb and make it easier for the user to perform a wide range of tasks. There are several key benefits to using the context-to-motion model for prosthetic limb control. First, it can help to improve the naturalness and smoothness of prosthetic limb movements, which can make them more comfortable and easier to use for the user. Second, it can help to improve the accuracy and precision of prosthetic limb movements, which can be particularly useful for tasks that require fine motor control. Finally, the context-to-motion model can be trained using a variety of different sensory inputs, which makes it adaptable to a wide range of prosthetic limb designs and environments. Stable diffusion is a machine learning method that can be used to improve the control and stability of movements in robotic and prosthetic systems. It works by using sensory feedback to learn about the dynamics of the environment and then using this information to generate smooth, stable movements. One key aspect of stable diffusion is that it is designed to be robust to noise and uncertainty in the sensory feedback. This means that it can continue to produce stable, smooth movements even when the sensory data is noisy or unreliable. To implement stable diffusion in a robotic or prosthetic system, it is typically necessary to first collect a dataset of examples of the desired movements. This dataset can then be used to train a machine learning model to predict the appropriate control inputs for a given set of sensory observations. Once the model has been trained, it can be used to control the robotic or prosthetic system in real-time. The model receives sensory input from the system and uses it to generate control signals that drive the motors or actuators responsible for moving the system. Overall, the use of the context-to-motion model has the potential to significantly improve the dexterity and performance of prosthetic limbs, making them more useful and effective for a wide range of users Hand Gesture Body Language Influence Communication to social interaction, offering a possibility for users to maximize their quality of life, social interaction, and gesture communication.

Keywords: stable diffusion, neural interface, smart prosthetic, augmenting

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2974 Investigation of Regional Differences in Strong Ground Motions for the Iranian Plateau

Authors: Farhad Sedaghati, Shahram Pezeshk

Abstract:

Regional variations in strong ground motions for the Iranian Plateau have been investigated by using a simple statistical method called Analysis of Variance (ANOVA). In this respect, a large database consisting of 1157 records occurring within the Iranian Plateau with moment magnitudes of greater than or equal to 5 and Joyner-Boore distances up to 200 km has been considered. Geometric averages of horizontal peak ground accelerations (PGA) as well as 5% damped linear elastic response spectral accelerations (SA) at periods of 0.2, 0.5, 1.0, and 2.0 sec are used as strong motion parameters. The initial database is divided into two different datasets, for Northern Iran (NI) and Central and Southern Iran (CSI). The comparison between strong ground motions of these two regions reveals that there is no evidence for significant differences; therefore, data from these two regions may be combined to estimate the unknown coefficients of attenuation relationships.

Keywords: ANOVA, attenuation relationships, Iranian Plateau, PGA, regional variation, SA, strong ground motion

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2973 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

Abstract:

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

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2972 Low Molecular Weight Heparin during Pregnancy

Authors: Sihana Ahmeti Lika, Merita Dauti, Ledjan Malaj

Abstract:

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

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2971 Retrieving Similar Segmented Objects Using Motion Descriptors

Authors: Konstantinos C. Kartsakalis, Angeliki Skoura, Vasileios Megalooikonomou

Abstract:

The fuzzy composition of objects depicted in images acquired through MR imaging or the use of bio-scanners has often been a point of controversy for field experts attempting to effectively delineate between the visualized objects. Modern approaches in medical image segmentation tend to consider fuzziness as a characteristic and inherent feature of the depicted object, instead of an undesirable trait. In this paper, a novel technique for efficient image retrieval in the context of images in which segmented objects are either crisp or fuzzily bounded is presented. Moreover, the proposed method is applied in the case of multiple, even conflicting, segmentations from field experts. Experimental results demonstrate the efficiency of the suggested method in retrieving similar objects from the aforementioned categories while taking into account the fuzzy nature of the depicted data.

Keywords: fuzzy object, fuzzy image segmentation, motion descriptors, MRI imaging, object-based image retrieval

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2970 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

Abstract:

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

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2969 Multiscale Syntheses of Knee Collateral Ligament Stresses: Aggregate Mechanics as a Function of Molecular Properties

Authors: Raouf Mbarki, Fadi Al Khatib, Malek Adouni

Abstract:

Knee collateral ligaments play a significant role in restraining excessive frontal motion (varus/valgus rotations). In this investigation, a multiscale frame was developed based on structural hierarchies of the collateral ligaments starting from the bottom (tropocollagen molecule) to up where the fibred reinforced structure established. Experimental data of failure tensile test were considered as the principal driver of the developed model. This model was calibrated statistically using Bayesian calibration due to the high number of unknown parameters. Then the model is scaled up to fit the real structure of the collateral ligaments and simulated under realistic boundary conditions. Predications have been successful in describing the observed transient response of the collateral ligaments during tensile test under pre- and post-damage loading conditions. Collateral ligaments maximum stresses and strengths were observed near to the femoral insertions, a results that is in good agreement with experimental investigations. Also for the first time, damage initiation and propagation were documented with this model as a function of the cross-link density between tropocollagen molecules.

Keywords: multiscale model, tropocollagen, fibrils, ligaments commas

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2968 Applications of AFM in 4D to Optimize the Design of Genetic Nanoparticles

Authors: Hosam Abdelhady

Abstract:

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

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2967 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

Abstract:

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

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2966 Optimal Placement of Phasor Measurement Units Using Gravitational Search Method

Authors: Satyendra Pratap Singh, S. P. Singh

Abstract:

This paper presents a methodology using Gravitational Search Algorithm for optimal placement of Phasor Measurement Units (PMUs) in order to achieve complete observability of the power system. The objective of proposed algorithm is to minimize the total number of PMUs at the power system buses, which in turn minimize installation cost of the PMUs. In this algorithm, the searcher agents are collection of masses which interact with each other using Newton’s laws of gravity and motion. This new Gravitational Search Algorithm based method has been applied to the IEEE 14-bus, IEEE 30-bus and IEEE 118-bus test systems. Case studies reveal optimal number of PMUs with better observability by proposed method.

Keywords: gravitational search algorithm (GSA), law of motion, law of gravity, observability, phasor measurement unit

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2965 Basic Calibration and Normalization Techniques for Time Domain Reflectometry Measurements

Authors: Shagufta Tabassum

Abstract:

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

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2964 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

Abstract:

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

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2963 Nonlinear Vibration of FGM Plates Subjected to Acoustic Load in Thermal Environment Using Finite Element Modal Reduction Method

Authors: Hassan Parandvar, Mehrdad Farid

Abstract:

In this paper, a finite element modeling is presented for large amplitude vibration of functionally graded material (FGM) plates subjected to combined random pressure and thermal load. The material properties of the plates are assumed to vary continuously in the thickness direction by a simple power law distribution in terms of the volume fractions of the constituents. The material properties depend on the temperature whose distribution along the thickness can be expressed explicitly. The von Karman large deflection strain displacement and extended Hamilton's principle are used to obtain the governing system of equations of motion in structural node degrees of freedom (DOF) using finite element method. Three-node triangular Mindlin plate element with shear correction factor is used. The nonlinear equations of motion in structural degrees of freedom are reduced by using modal reduction method. The reduced equations of motion are solved numerically by 4th order Runge-Kutta scheme. In this study, the random pressure is generated using Monte Carlo method. The modeling is verified and the nonlinear dynamic response of FGM plates is studied for various values of volume fraction and sound pressure level under different thermal loads. Snap-through type behavior of FGM plates is studied too.

Keywords: nonlinear vibration, finite element method, functionally graded material (FGM) plates, snap-through, random vibration, thermal effect

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2962 Quantum Chemical Calculations on Molecular Structure, Spectroscopy and Non-Linear Optical Properties of Some Chalcone Derivatives

Authors: Archana Gupta, Rajesh Kumar

Abstract:

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

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2961 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

Abstract:

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

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2960 Axle Load Estimation of Moving Vehicles Using BWIM Technique

Authors: Changgil Lee, Seunghee Park

Abstract:

Although vehicle driving test for the development of BWIM system is necessary, but it needs much cost and time in addition application of various driving condition. Thus, we need the numerical-simulation method resolving the cost and time problems of vehicle driving test and the way of measuring response of bridge according to the various driving condition. Using the precision analysis model reflecting the dynamic characteristic is contributed to increase accuracy in numerical simulation. In this paper, we conduct a numerical simulation to apply precision analysis model, which reflects the dynamic characteristic of bridge using Bridge Weigh-in-Motion technique and suggest overload vehicle enforcement technology using precision analysis model.

Keywords: bridge weigh-in-motion(BWIM) system, precision analysis model, dynamic characteristic of bridge, numerical simulation

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2959 Mechanism of Action of New Sustainable Flame Retardant Additives in Polyamide 6,6

Authors: I. Belyamani, M. K. Hassan, J. U. Otaigbe, W. R. Fielding, K. A. Mauritz, J. S. Wiggins, W. L. Jarrett

Abstract:

We have investigated the flame-retardant efficiency of special new phosphate glass (P-glass) compositions having different glass transition temperatures (Tg) on the processing conditions of polyamide 6,6 (PA6,6) and the final hybrid flame retardancy (FR). We have showed that the low Tg P glass composition (i.e., ILT 1) is a promising flame retardant for PA6,6 at a concentration of up to 15 wt. % compared to intermediate (IIT 3) and high (IHT 1) Tg P glasses. Cone calorimetry data showed that the ILT 1 decreased both the peak heat release rate and the total heat amount released from the PA6,6/ILT 1 hybrids, resulting in an efficient formation of a glassy char layer. These intriguing findings prompted to address several questions concerning the mechanism of action of the different P glasses studied. The general mechanism of action of phosphorous based FR additives occurs during the combustion stage by enhancing the morphology of the char and the thermal shielding effect. However, the present work shows that P glass based FR additives act during melt processing of PA6,6/P glass hybrids. Dynamic mechanical analysis (DMA) revealed that the Tg of PA6,6/ILT 1 was significantly shifted to a lower Tg (~65 oC) and another transition appeared at high temperature (~ 166 oC), thus indicating a strong interaction between PA6,6 and ILT 1. This was supported by a drop in the melting point and crystallinity of the PA6,6/ILT 1 hybrid material as detected by differential scanning calorimetry (DSC). The dielectric spectroscopic investigation of the networks’ molecular level structural variations (i.e. hybrids chain motion, Tg and sub-Tg relaxations) agreed very well with the DMA and DSC findings; it was found that the three different P glass compositions did not show any effect on the PA6,6 sub-Tg relaxations (related to the NH2 and OH chain end groups motions). Nevertheless, contrary to IIT 3 and IHT 1 based hybrids, the PA6,6/ILT 1 hybrid material showed an evidence of splitting the PA6,6 Tg relaxations into two peaks. Finally, the CPMAS 31P-NMR data confirmed the miscibility between ILT 1 and PA6,6 at the molecular level, as a much larger enhancement in cross-polarization for the PA6,6/15%ILT 1 hybrids was observed. It can be concluded that compounding low Tg P-glass (i.e. ILT 1) with PA6,6 facilitates hydrolytic chain scission of the PA6,6 macromolecules through a potential chemical interaction between phosphate and the alpha-Carbon of the amide bonds of the PA6,6, leading to better flame retardant properties.

Keywords: broadband dielectric spectroscopy, composites, flame retardant, polyamide, phosphate glass, sustainable

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2958 Robotic Exoskeleton Response During Infant Physiological Knee Kinematics

Authors: Breanna Macumber, Victor A. Huayamave, Emir A. Vela, Wangdo Kim, Tamara T. Chamber, Esteban Centeno

Abstract:

Spina bifida is a type of neural tube defect that affects the nervous system and can lead to problems such as total leg paralysis. Treatment requires physical therapy and rehabilitation. Robotic exoskeletons have been used for rehabilitation to train muscle movement and assist in injury recovery; however, current models focus on the adult populations and not on the infant population. The proposed framework aims to couple a musculoskeletal infant model with a robotic exoskeleton using vacuum-powered artificial muscles to provide rehabilitation to infants affected by spina bifida. The study that drove the input values for the robotic exoskeleton used motion capture technology to collect data from the spontaneous kicking movement of a 2.4-month-old infant lying supine. OpenSim was used to develop the musculoskeletal model, and Inverse kinematics was used to estimate hip joint angles. A total of 4 kicks (A, B, C, D) were selected, and the selection was based on range, transient response, and stable response. Kicks had at least 5° of range of motion with a smooth transient response and a stable period. The robotic exoskeleton used a Vacuum-Powered Artificial Muscle (VPAM) the structure comprised of cells that were clipped in a collapsed state and unclipped when desired to simulate infant’s age. The artificial muscle works with vacuum pressure. When air is removed, the muscle contracts and when air is added, the muscle relaxes. Bench testing was performed using a 6-month-old infant mannequin. The previously developed exoskeleton worked really well with controlled ranges of motion and frequencies, which are typical of rehabilitation protocols for infants suffering with spina bifida. However, the random kicking motion in this study contained high frequency kicks and was not able to accurately replicate all the investigated kicks. Kick 'A' had a greater error when compared to the other kicks. This study has the potential to advance the infant rehabilitation field.

Keywords: musculoskeletal modeling, soft robotics, rehabilitation, pediatrics

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2957 Integrating Inference, Simulation and Deduction in Molecular Domain Analysis and Synthesis with Peculiar Attention to Drug Discovery

Authors: Diego Liberati

Abstract:

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

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2956 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

Abstract:

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

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2955 Exoskeleton Response During Infant Physiological Knee Kinematics And Dynamics

Authors: Breanna Macumber, Victor A. Huayamave, Emir A. Vela, Wangdo Kim, Tamara T. Chamber, Esteban Centeno

Abstract:

Spina bifida is a type of neural tube defect that affects the nervous system and can lead to problems such as total leg paralysis. Treatment requires physical therapy and rehabilitation. Robotic exoskeletons have been used for rehabilitation to train muscle movement and assist in injury recovery; however, current models focus on the adult populations and not on the infant population. The proposed framework aims to couple a musculoskeletal infant model with a robotic exoskeleton using vacuum-powered artificial muscles to provide rehabilitation to infants affected by spina bifida. The study that drove the input values for the robotic exoskeleton used motion capture technology to collect data from the spontaneous kicking movement of a 2.4-month-old infant lying supine. OpenSim was used to develop the musculoskeletal model, and Inverse kinematics was used to estimate hip joint angles. A total of 4 kicks (A, B, C, D) were selected, and the selection was based on range, transient response, and stable response. Kicks had at least 5° of range of motion with a smooth transient response and a stable period. The robotic exoskeleton used a Vacuum-Powered Artificial Muscle (VPAM) the structure comprised of cells that were clipped in a collapsed state and unclipped when desired to simulate infant’s age. The artificial muscle works with vacuum pressure. When air is removed, the muscle contracts and when air is added, the muscle relaxes. Bench testing was performed using a 6-month-old infant mannequin. The previously developed exoskeleton worked really well with controlled ranges of motion and frequencies, which are typical of rehabilitation protocols for infants suffering with spina bifida. However, the random kicking motion in this study contained high frequency kicks and was not able to accurately replicate all the investigated kicks. Kick 'A' had a greater error when compared to the other kicks. This study has the potential to advance the infant rehabilitation field.

Keywords: musculoskeletal modeling, soft robotics, rehabilitation, pediatrics

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2954 Relation between Chronic Mechanical Low Back Pain and Hip Rotation

Authors: Mohamed M. Diab, Koura G. Mohamed, A. Balbaa, Radwan Sh. Ahamed

Abstract:

Background: Chronic mechanical low back pain (CMLBP) is the most common complaint of the working-age population. Mechanical low back pain is often a chronic, dull, aching pain of varying intensity that affects the lower spine. In the current proposal the hip rotation-CMLBP relationship is based on that limited hip motion will be compensated by motion in the lumbopelvic region and this increase force translates to the lumbar spine. The purpose of this study was to investigate if there a relationship between chronic mechanical low back pain (CMLBP) and hip medial and lateral rotation (peak torque and Range of motion (ROM) in patients with CMLBP. Methods: Sixty patients with CMLBP diagnosed by an orthopedist participated in the current study after signing a consent form. Their mean of age was (23.76±2.39) years, mean of weight (71.8±12.7) (Kg), mean of height (169.65±7.49) (Cm) and mean of BMI (25.5±3.86) (Kg/m2). Visual Analogue Scale (VAS) was used to assess pain. Fluid Filled Inclinometer was used to measure Hip rotation ROM (medial and lateral). Isokinetic Dynamometer was used to measure peak torque of hip rotators muscles (medial and lateral), concentric peak torque with tow Isokinetic speeds (60ᵒ/sec and 180ᵒ/sec) was selected to measure peak torque. Results: The results of this study demonstrated that there is poor relationship between pain and hip external rotation ROM, also there is poor relation between pain and hip internal rotation ROM. There is poor relation between pain and hip internal rotators peak torque and hip external rotators peak torque in both speeds. Conclusion: Depending on the current study it is not recommended to give an importance to hip rotation in treating Chronic Mechanical Low Back Pain.

Keywords: hip rotation ROM, hip rotators strength, low back pain, chronic mechanical

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2953 Importance of Flexibility Training for Older Adults: A Narrative Review

Authors: Andrej Kocjan

Abstract:

Introduction: Mobility has been shown to play an important role of health and quality of life among older adults. Falls, which are often related to decreased mobility, as well as to neuromuscular deficits, represent the most common injury among older adults. Fall risk has been shown to increase with reduced lower extremity flexibility. The aim of the paper is to assess the importance of flexibility training on joint range of motion and functional performance among elderly population. Methods: We performed literature research on PubMed and evaluated articles published until 2000. The articles found in the search strategy were also added. The population of interest included older adults (≥ 65 years of age). Results: Flexibility training programs still represent an important part of several rehabilitation programs. Static stretching and proprioceptive neuromuscular facilitation are the most frequently used techniques to improve the length of the muscle-tendon complex. Although the effectiveness of type of stretching seems to be related to age and gender, static stretching is a more appropriate technique to enhance shoulder, hip, and ankle range of motion in older adults. Stretching should be performed in multiple sets with holds of more than 60 seconds for a single muscle group. Conclusion: The literature suggests that flexibility training is an effective method to increase joint range of motion in older adults. In the light of increased functional outcome, activities such as strengthening, balance, and aerobic exercises should be incorporated into a training program for older people. Due to relatively little published literature, it is still not possible to prescribe detailed recommendations regarding flexibility training for older adults.

Keywords: elderly, exercise, flexibility, falls

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2952 Promoted Thermoelectric Properties of Polymers through Controlled Tie-Chain Incorporation

Authors: Wenjin Zhu, Ian E. Jacobs, Henning Sirringhaus

Abstract:

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

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2951 Molecular Characterization and Phylogenetic Analysis of Capripoxviruses from Outbreak in Iran 2021

Authors: Maryam Torabi, Habibi, Abdolahi, Mohammadi, Hassanzadeh, Darban Maghami, Baghi

Abstract:

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

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2950 Investigation of the Evolutionary Equations of the Two-Planetary Problem of Three Bodies with Variable Masses

Authors: Zhanar Imanova

Abstract:

Masses of real celestial bodies change anisotropically and reactive forces appear, and they need to be taken into account in the study of these bodies' dynamics. We studied the two-planet problem of three bodies with variable masses in the presence of reactive forces and obtained the equations of perturbed motion in Newton’s form equations. The motion equations in the orbital coordinate system, unlike the Lagrange equation, are convenient for taking into account the reactive forces. The perturbing force is expanded in terms of osculating elements. The expansion of perturbing functions is a time-consuming analytical calculation and results in very cumber some analytical expressions. In the considered problem, we obtained expansions of perturbing functions by small parameters up to and including the second degree. In the non resonant case, we obtained evolution equations in the Newton equation form. All symbolic calculations were done in Wolfram Mathematica.

Keywords: two-planet, three-body problem, variable mass, evolutionary equations

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