Search results for: molecular dynamic

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

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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

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Authors: Rashida Rahmat Zohra, Afsheen Aman, Shah Ali Ul Qader

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Commercially important biopolymer, dextran, is enzymatically degraded into lower molecular weight fractions of vast industrial potential. Various organisms are associated with dextranase production, among which fungal, yeast and bacterial origins are used for commercial production. Dextranases are used to remove contaminating dextran in sugar processing industry and also used in oral care products for efficient removal of dental plaque. Among the hydrolytic products of dextran, isomaltooligosaccharides have prebiotic effect in humans and reduces the cariogenic effect of sucrose in oral cavity. Dextran derivatives produced by hydrolysis of high molecular polymer are also conjugated with other chemical and metallic compounds for usage in pharmaceutical, fine chemical industry, cosmetics, and food industry. Owing to the vast application of dextran and dextranases, current study focused on purification and analysis of kinetic parameters of dextranase from a newly isolated strain of Bacillus licheniformis KIBGE-IB25. Dextranase was purified up to 35.75 folds with specific activity of 1405 U/mg and molecular weight of 158 kDa. Analysis of kinetic parameters revealed that dextranase performs optimum cleavage of low molecular weight dextran (5000 Da, 0.5%) at 35ºC in 15 min at pH 4.5 with a Km and Vmax of 0.3738 mg/ml and 182.0 µmol/min, respectively. Thermal stability profiling of dextranase showed that it retained 80% activity up to 6 hours at 30-35ºC and remains 90% active at pH 4.5. In short, the dextranase reported here performs rapid cleavage of substrate at mild operational conditions which makes it an ideal candidate for dextran removal in sugar processing industry and for commercial production of low molecular weight oligosaccharides.

Keywords: Bacillus licheniformis, dextranase, gel permeation chromatograpy, enzyme purification, enzyme kinetics

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Authors: S. Apprich, F. Wulle, A. Lechler, A. Pott, A. Verl

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Large-scale machine tools for the manufacturing of large work pieces, e.g. blades, casings or gears for wind turbines, feature pose-dependent dynamic behavior. Small structural damping coefficients lead to long decay times for structural vibrations that have negative impacts on the production process. Typically, these vibrations are handled by increasing the stiffness of the structure by adding mass. That is counterproductive to the needs of sustainable manufacturing as it leads to higher resource consumption both in material and in energy. Recent research activities have led to higher resource efficiency by radical mass reduction that rely on control-integrated active vibration avoidance and damping methods. These control methods depend on information describing the dynamic behavior of the controlled machine tools in order to tune the avoidance or reduction method parameters according to the current state of the machine. The paper presents the appearance, consequences and challenges of the pose-dependent dynamic behavior of lightweight large-scale machine tool structures in production. The paper starts with the theoretical introduction of the challenges of lightweight machine tool structures resulting from reduced stiffness. The statement of the pose-dependent dynamic behavior is corroborated by the results of the experimental modal analysis of a lightweight test structure. Afterwards, the consequences of the pose-dependent dynamic behavior of lightweight machine tool structures for the use of active control and vibration reduction methods are explained. Based on the state of the art on pose-dependent dynamic machine tool models and the modal investigation of an FE-model of the lightweight test structure, the criteria for a pose-dependent model for use in vibration reduction are derived. The description of the approach for a general pose-dependent model of the dynamic behavior of large lightweight machine tools that provides the necessary input to the aforementioned vibration avoidance and reduction methods to properly tackle machine vibrations is the outlook of the paper.

Keywords: dynamic behavior, lightweight, machine tool, pose-dependency

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Authors: Rakesh C. Mathad, G. Y. Lokesh, Basavegowda

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In agriculture using quality seeds of improved varieties is very important to ensure higher productivity thereby food security and sustainability. To ensure good productivity, seeds should have characters as described by the breeder. To know whether the characters as described by the breeder are expressing in a variety such as genuineness or genetic purity, field grow out test (GOT) is done. In pigeon pea which is long durational crop, conducting a GOT may take very long time and expensive also. Since in pigeon pea flower character is a most distinguishing character from the contaminants, conducting a field grow out test require 120-130 days or till flower emergence, which may increase cost of storage and seed production. This will also delay the distribution of seed inventory to the pigeon pea growing areas. In this view during 2014-15 with financial support of Govt. of Karnataka, India, a project to develop a molecular genetic test for newly developed variety of pigeon pea cv.TS3R was commissioned at Seed Unit, UAS, Raichur. A molecular test was developed with the help SSR markers to identify pure variety from possible off types in newly released pigeon pea variety TS3R. In the investigation, 44 primer pairs were screened to identify the specific marker associated with this variety. Pigeon pea cv. TS3R could be clearly identified by using the primer CCM 293 based on the banding pattern resolved on gel electrophoresis and PCR reactions. However some of the markers like AHSSR 46, CCM 82 and CCM 57 can be used to test other popular varieties in the region like Asha, GRG-811 and Maruti respectively. Further to develop this in to a lab test, the seed sample size was standardized to 200 seeds and a grow out matrix was developed. This matrix was used to sample 12 days old leaves to extract DNA. The lab test results were validated with actual field GOT test results and found variations within the acceptable limit of 1%. This molecular method can now be employed to test the genetic purity in pigeon pea cv TS3R which reduces the time and can be a cheaper alternative method for field GOT.

Keywords: genuineness, grow-out matrix, molecular genetic purity, SSR markers

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Authors: Fatma Abidi, Taoufik Harizi, Slah Msahli, Faouzi Sakli

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Nine different Tunisian handmade carpets were used for the investigation. The raw material of the carpet pile yarns was wool. The influence of the different structure parameters (linear density and pile height) on the carpet compression was investigated. Carpets were tested under dynamic loading in order to evaluate and observe the thickness loss and carpet behavior under dynamic loads. To determine the loss of pile height under dynamic loading, the pile height carpets were measured. The test method was treated according to the Tunisian standard NT 12.165 (corresponds to the standard ISO 2094). The pile height measurements are taken and recorded at intervals up to 1000 impacts (measures of this study were made after 50, 100, 200, 500, and 1000 impacts). The loss of pile height is calculated using the variation between the initial height and those measured after the number of reported impacts. The experimental results were statistically evaluated using Design Expert Analysis of Variance (ANOVA) software. As regards the deformation, results showed that both of the structure parameters of the pile yarn and the pile height have an influence. The carpet with the higher pile and the less linear density of pile yarn showed the worst performance. Results of a polynomial regression analysis are highlighted. There is a good correlation between the loss of pile height and the impacts number of dynamic loads. These equations are in good agreement with measured data. Because the prediction is reasonably accurate for all samples, these equations can also be taken into account when calculating the theoretical loss of pile height for the considered carpet samples. Statistical evaluations of the experimen¬tal data showed that the pile material and number of impacts have a significant effect on mean thickness and thickness loss variations.

Keywords: Tunisian handmade carpet, loss of pile height, dynamic loads, performance

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Authors: Jingjing Huang, Nengwei Li, Guanghua Wei, Jiabin You, Chao Wang, Junliang Zhang

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In this work, molecular dynamics (MD) simulation is applied to analyze the mass transport process in the cathode of proton exchange membrane fuel cell (PEMFC), of which all types of molecules situated in the cathode is considered. a reasonable and effective MD simulation process is provided, and models were built and compared using both Materials Studio and LAMMPS. The mass transport is one of the key issues in the study of proton exchange membrane fuel cells (PEMFCs). In this report, molecular dynamics (MD) simulation is applied to analyze the influence of Nafion ionomer distribution and Pt nano-particle size on mass transport process in the cathode. It is indicated by the diffusion coefficients calculation that a larger quantity of Nafion, as well as a higher equivalent weight (EW) value, will hinder the transport of oxygen. In addition, medium-sized Pt nano-particles (1.5~2nm) are more advantageous in terms of proton transport compared with other particle sizes (0.94~2.55nm) when the center-to-center distance between two Pt nano-particles is around 5 nm. Then mass transport channels are found to be formed between the hydrophobic backbone and the hydrophilic side chains of Nafion ionomer according to the radial distribution function (RDF) curves. And the morphology of these channels affected by the Pt size is believed to influence the transport of hydronium ions and, consequently the performance of PEMFC.

Keywords: cathode catalytic layer, mass transport, molecular dynamics, proton exchange membrane fuel cell

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Authors: Saman Momeni, Abolghassem Zabihollah, Mehdi Behzad

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Non-uniform laminated composite structures are being used in many engineering applications where the structures are subjected to unpredicted vibration. To mitigate the vibration response of these structures, recently, magnetorheological fluid (MR), is added to non-uniform (tapered) thickness laminated composite structures to achieve a new generation of the smart composite as MR tapered beam. However, due to the nature of MR fluid, especially the low stiffness, MR tapered beam exhibit lower stiffness and in turn, lower natural frequencies. To achieve the basic design requirements of the structure without MR fluid, one may need to apply a predefined magnetic energy to the structures, requiring a constant source of energy. In the present work, a passive initial stiffness control of MR tapered beam has been studied. The effects of adding nanoparticles on the dynamic response of MR tapered beam has been investigated. It is observed that adding nanoparticles up to 3% may significantly modify the natural frequencies of the structures and achieve dynamic behavior of the structures before addition of MR fluid. Two Models of tapered structures have been taken into consideration. It is observed that adding only 3% of nanoparticles backs the structures to its initial dynamic behavior.

Keywords: non uniform laminated structures, MR fluid, nanoparticles, vibration, stiffness

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Authors: Rouhollah Radjabi, Mojtaba Zarei, Elham Sanatgar, Hossein Shouhani

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RAPD molecular markers in order to discrimination of the Iranian native Bombyx mori silkworm breeds were used. DNA extraction using phenol - chloroform was and the qualitative and quantitative measurements of extracted DNA and its dilution, the obtained bands on agarose gel 1.5 percent were marked and analyzed. Results showed that the bands are observed between 250-2500 bp and most bands have been observed as Gilani-orange, the lowest bands observed are Khorasani-lemon. Primer 3 with 100% polymorphism with the highest polymorphism and primer 2 with 61.5 polymorphism had the lowest percentage of polymorphism. Cluster analysis of races and placed them in three main groups, races Gilani - orange, Baghdad and Khorasani -pink if the first group, camel's thorn, Herati - yellow race was alone in the second group and Khorasani – lemon was alone in the third group. The greatest similarity between the races, between Khorasani- pink and Baghdad (0.64). RAPD markers have been determined different silkworm races based on various morphological or economic characteristics except geographic origin.

Keywords: silkworm, molecular marker, RAPD, Iran

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Authors: Def Primal, Sasanty Kusumaningtyas, Ermita I. Ibrahim

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Purpose: The main objective of this study is to determine the pes planus plantaris (flat foot) condition can contribute to the disturbance of postural stability in basketball athletes in static and dynamic activities. Methods: This cross-sectional quantitative analytical retrospective study on 47 subjects of basketball student-athletes identified the foot arch index by extensive footprint area and AMTI (Advanced Mechanical Technology Inc.) Force flat-form (force plate) determined their postural stability. Subjects were conducted in three activities (static, dynamic vertical jump, and dynamic loading response) for ground reaction force (GRF) resultant vectors towards the vertical plane of body mass (W). Results Analytical results obtained that 80.9% of subjects had pes planus plantaris. It shows no significant differences in pes planus plantaris incidence in both sexes subject (p>0.005); however, there are differences in athlete’s exercise period aspect. Athlete students who have practiced strictly for more than four years’ experience over 50% of pes planus plantaris; furthermore, a long period of exercise was believed to stimulate pes planus. The average value of GRF vectors of pes planus plantaris subjects on three different basketball movements shows a significant correlation to postural stability. Conclusions Pes planus plantaris affected almost basketball athletes regarding the length and intensity of exercise performed. The condition significantly contributes to postural stability disturbance on a static condition, dynamic vertical jump, and dynamic vertical jump loading response.

Keywords: pes planus plantaris, flatfoot, ground reaction force, static and dynamic stability

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Authors: Jeong-Won Kang

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Graphene, a single-atom sheet, has been considered as the most promising material for making future nanoelectromechanical systems as well as purely electrical switching with graphene transistors. Graphene-based devices have advantages in scaled-up device fabrication due to the recent progress in large area graphene growth and lithographic patterning of graphene nanostructures. Here we investigated its mechanical responses of circular graphene nanoflake under the nanoindentation using classical molecular dynamics simulations. A correlation between the load and the indentation depth was constructed. The nanoindented force in this work was applied to the center point of the circular graphene nanoflake and then, the resonance frequency could be tuned by a nanoindented depth. We found the hardening or the softening of the graphene nanoflake during its nanoindented-deflections, and such properties were recognized by the shift of the resonance frequency. The calculated mechanical parameters in the force vs deflection plot were in good agreement with previous experimental and theoretical works. This proposed schematics can detect the pressure via the deflection change or/and the resonance frequency shift, and also have great potential for versatile applications in nanoelectromechanical systems.

Keywords: graphene, pressure sensor, circular graphene nanoflake, molecular dynamics

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Authors: Weiwei Xie, Yichao Li

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The initial installation of the umbilical can affect the subsequent installation process and final installation. Meanwhile, the design of both ends of the ultra-deep water dynamic umbilical (UDWDU), as well as the design of the surface unit and the subsea production system connected by UDWDU,], varies in different oil and gas fields. To optimize the installation process of UDWDU, on the basis of the summary and analysis of the surface-end and the subsea-end design of UDWDU and the mainstream construction resources, the method of initial installation from the surface unit side or the subsea production system side of UDWDU is studied, and each initiation installation method is pointed out if some difficulties that may be encountered.

Keywords: dynamic umbilical, ultra-deep-water, initial installation, installation process

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Authors: Prakash Persad, Kelvin Loutan, Trichelle Seepersad

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The Finite Element Method is commonly used in the analysis of flexible manipulators to predict elastic displacements and develop joint control schemes for reducing positioning error. In order to preserve simplicity, regular geometries, ideal joints and connections are assumed. This paper presents the dynamic FE analysis of a 4- degrees of freedom open chain manipulator, intended for striking a curved 3D surface percussion musical instrument. This was done utilizing the new MultiBody Dynamics Module in COMSOL, capable of modeling the elastic behavior of a body undergoing rigid body type motion.

Keywords: dynamic modeling, entertainment robots, finite element method, flexible robot manipulators, multibody dynamics, musical robots

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Authors: Qiuhao Chang, Liangliang Huang, Xingru Wu

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In the United States, over 90% of the roads are paved with asphalt. The aging of asphalt is the most serious problem that causes the deterioration of asphalt pavement. Waste cooking oils (WCOs) have been found they can restore the properties of aged asphalt and promote the reuse of aged asphalt pavement. In our previous study, it was found the optimal WCO concentration to restore the aged asphalt sample should be in the range of 10~15 wt% of the aged asphalt sample. After the WCO concentration exceeds 15 wt%, as the WCO concentration increases, some important properties of the asphalt sample can be weakened by the addition of WCO, such as cohesion energy density, surface free energy density, bulk modulus, shear modulus, etc. However, maximizing the utilization of WCO can create environmental and economic benefits. Therefore, in this study, a new idea about using the waste polymer is another additive to restore the WCO modified asphalt that contains a high concentration of WCO (15-25 wt%) is proposed, which has never been reported before. In this way, both waste polymer and WCO can be utilized. The molecular dynamics simulation is used to study the effect of waste polymer on properties of WCO modified asphalt and understand the corresponding mechanism at the molecular level. The radial distribution function, self-diffusion, cohesion energy density, surface free energy density, bulk modulus, shear modulus, adhesion energy between asphalt and aggregate are analyzed to validate the feasibility of combining the waste polymer and WCO to restore the aged asphalt. Finally, the optimal concentration of waste polymer and WCO are determined.

Keywords: reclaim aged asphalt pavement, waste cooking oil, waste polymer, molecular dynamics simulation

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Authors: Luis N. Pereira, Marco P. Carrasco

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Dynamic pricing is a revenue management strategy in which hotel suppliers define, over time, flexible and different prices for their services for different potential customers, considering the profile of e-consumers and the demand and market supply. This means that the fundamentals of dynamic pricing are based on economic theory (price elasticity of demand) and market segmentation. This study aims to define a dynamic pricing strategy and a contextualized offer to the e-consumers profile in order to improve the number of reservations of an online distribution channel. Segmentation methods (hierarchical and non-hierarchical) were used to identify and validate an optimal number of market segments. A profile of the market segments was studied, considering the characteristics of the e-consumers and the probability of reservation a room. In addition, the price elasticity of demand was estimated for each segment using econometric models. Finally, predictive models were used to define rules for classifying new e-consumers into pre-defined segments. The empirical study illustrates how it is possible to improve the intelligence of an online distribution channel system through an optimal dynamic pricing strategy and a contextualized offer to the profile of each new e-consumer. A database of 11 million e-consumers of an online distribution channel was used in this study. The results suggest that an appropriate policy of market segmentation in using of online reservation systems is benefit for the service suppliers because it brings high probability of reservation and generates more profit than fixed pricing.

Keywords: dynamic pricing, e-consumers segmentation, online reservation systems, predictive analytics

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Authors: Mohamed Hamza, Alex Ohoussou

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At JAWDA, our primary focus is on ensuring the satisfaction of our clients worldwide. We are committed to delivering new features on our SaaS platform as quickly as possible while maintaining high-quality standards. In this paper, we highlight two key aspects of testing that represent an evolution of current methods and a potential trend for the future, which have enabled us to uphold our commitment effectively. These aspects are: "One Sandbox per Pull Request" (dynamic test environments instead of static ones) and "QA for All.".

Keywords: QA for all, dynamic sandboxes, QAOPS, CICD, continuous testing, all testers, QA matters for all, 1 sandbox per PR, utilization rate, coverage rate

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Authors: Tarik Ozmen

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The soccer players need good dynamic balance and jumping performance for dribbling, crossing rival, and to be effective in high balls during soccer game. The quadriceps angle (Q-angle) is used to assess biomechanics of the patellofemoral joint in the musculoskeletal medicine. The Q angle is formed by the intersection of two lines drawing from the anterior superior iliac spine to the centre of the patella and to the midline of the tibia tuberosity. Studies have shown that the Q angle is inversely associated with quadriceps femoris strength. The purpose of this study was to investigate relationship between dynamic balance, jumping performance and Q-angle in soccer players. Thirty male soccer players (mean ± SD: age, 15.23 ± 0.56 years, height, 170 ± 8.37 cm, weight, 61.36 ± 6.04 kg) participated as volunteer in this study. Dynamic balance of the participants were evaluated at directions of anterior (A), posteromedial (PM) and posterolateral (PL) with Star Excursion Balance Test (SEBT). Each participant was instructed to reach as far as with the non-dominant leg in each of the 3 directions while maintaining dominant leg stance. Leg length was used to normalize excursion distances by dividing the distance reached by leg length and then multiplying the result by 100. The jumping performance was evaluated by squat jump using a contact mat. A universal (standard) goniometer was used to measure the Q angle in standing position. The Q angle was not correlated with directions of SEBT (A: p = 0.32, PM: p = 0.06, PL: p = 0.37). The squat jump height was not correlated with Q-angle (p = 0.21). The findings of this study suggest that there are no significant relationships between dynamic balance, jumping performance and Q-angle in soccer players. Further studies should investigate relationship between balance ability, athletic performance and Q-angle with larger sample size in soccer players.

Keywords: balance, jump height, Q angle, soccer

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Authors: Khaled Bahgat

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In the present work, the characterization of 4-Amino-3-phenyl-1H-1,2,4-triazole-5(4H)-thione (APTT) molecule was carried out by quantum chemical method and vibrational spectral techniques. The FT-IR (4000–400 cm_1) and FT-Raman (4000–100 cm_1) spectra of APTT were recorded in solid phase. The UV–Vis absorption spectrum of the APTT was recorded in the range of 200–400 nm. The molecular geometry, harmonic vibrational frequencies and bonding features of APTT in the ground state have been calculated by HF and DFT methods using 6-311++G(d,p) basis set. The complete vibrational frequency assignments were made by normal coordinate analysis (NCA) following the scaled quantum mechanical force field methodology (SQMF). The molecular stability and bond strength were investigated by applying the natural bond orbital analysis (NBO) and natural localized molecular orbital (NLMO) analysis. The electronic properties, such as excitation energies, absorption wavelength, HOMO and LUMO energies were performed by time depended DFT (TD-DFT) approach. The 1H and 13C nuclear magnetic resonance chemical shift of the molecule were calculated using the gauge-including atomic orbital (GIAO) method and compared with experimental results. Finally, the calculation results were analyzed to simulate infrared, FT-Raman and UV spectra of the title compound which shows better agreement with observed spectra.

Keywords: 4-amino-3-phenyl-1H-1, 2, 4-triazole-5(4H)-thione, vibrational assignments, normal coordinate analysis, quantum mechanical calculations

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Authors: Mohammad Mahdi Mousavi

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Bankruptcy prediction models have been implemented for continuous evaluation and monitoring of firms. With the huge number of bankruptcy models, an extensive number of studies have focused on answering the question that which of these models are superior in performance. In practice, one of the drawbacks of existing comparative studies is that the relative assessment of alternative bankruptcy models remains an exercise that is mono-criterion in nature. Further, a very restricted number of criteria and measure have been applied to compare the performance of competing bankruptcy prediction models. In this research, we overcome these methodological gaps through implementing an extensive range of criteria and measures for comparison between dynamic and static bankruptcy models, and through proposing a multi-criteria framework to compare the relative performance of bankruptcy models in forecasting firm distress for UK firms.

Keywords: bankruptcy prediction, data envelopment analysis, performance criteria, performance measures

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Authors: Susmita Panda, Arnab Banerjee, Ajinkya Baxy, Bappaditya Manna

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The design of short to medium-span high-speed bridges in critical locations is an essential aspect of vehicle-bridge interaction. Due to dynamic interaction between moving load and bridge, mathematical models or finite element modeling computations become time-consuming. Thus, to reduce the computational effort, a universal approximator using an artificial neural network (ANN) has been used to evaluate the dynamic response of the bridge. The data set generation and training of surrogate models have been conducted over the results obtained from mathematical modeling. Further, the robustness of the surrogate model has been investigated, which showed an error percentage of less than 10% with conventional methods. Additionally, the dependency of the dynamic response of the bridge on various load and bridge parameters has been highlighted through a parametric study.

Keywords: artificial neural network, mode superposition method, moving load analysis, surrogate models

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Authors: Sebastian Gerber, Julian Fesel, Christian Zimmer, Pauline Yzombard, Daniel Comparat, Michael Doser

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Molecular anions play a central role in a wide range of fields: from atmospheric and interstellar science, anionic superhalogens to the chemistry of highly correlated systems. However, up to now the synthesis of negative ions in a controlled manner at ultracold temperatures, relevant for the processes in which they are involved, is currently limited to a few Kelvin by supersonic beam expansion followed by resistive, buffer gas or electron cooling in cryogenic environments. We present a realistic scheme for laser cooling of C2- molecules to sub-Kelvin temperatures, which has so far only been achieved for a few neutral diatomic molecules. The generation of a pulsed source of C2- and subsequent laser cooling techniques of C2- molecules confined in a Penning trap are reviewed. Further, laser cooling of one anionic species would allow to sympathetically cool other molecular anions, electrons and antiprotons that are confined in the same trapping potential. In this presentation the status of the experiment and the feasibility of C2- sympathetic Doppler laser cooling, photo-detachment cooling and AC-Stark Sisyphus cooling will be reviewed.

Keywords: antiprotons, anions, cooling of ions and molecules, Doppler cooling, photo-detachment, penning trap, Sisyphus cooling, sympathetic cooling

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Authors: Mahacine Amrani

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This paper aims at reviewing some Moroccan industrial applications of wavelet especially in the dynamic identification of a process model using Haar wavelet mother response. Two recent Moroccan study cases are described using dynamic data originated by a distillation column and an industrial polyethylene process plant. The purpose of the wavelet scheme is to build on-line dynamic models. In both case studies, a comparison is carried out between the Haar wavelet mother response model and a linear difference equation model. Finally it concludes, on the base of the comparison of the process performances and the best responses, which may be useful to create an estimated on-line internal model control and its application towards model-predictive controllers (MPC). All calculations were implemented using AutoSignal Software.

Keywords: process performance, model, wavelets, Haar, Moroccan

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Authors: Ioana Stanciu

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This article presents the study of the rheological behavior of oxidized and non-oxidized vegetable oils at high temperatures and increasing shear rates. The largest increases in the dynamic viscosity of oxidized oils, in relation to the values that characterize non-oxidized oils, are recorded for soybean oil, followed by corn oil. Oxidized olive and rapeseed oils do not register significant increases in dynamic viscosity compared to non-oxidized oils.

Keywords: oil, oxidized, viscosity, vegetable

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Authors: Lidija R. Jevrić, Sanja O. Podunavac-Kuzmanović, Strahinja Z. Kovačević

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Quantitative structure-retention relationship (QSRR) analysis was used to predict the chromatographic behavior of s-triazine derivatives by using theoretical descriptors computed from the chemical structure. Fundamental basis of the reported investigation is to relate molecular topological descriptors with chromatographic behavior of s-triazine derivatives obtained by reversed-phase (RP) thin layer chromatography (TLC) on silica gel impregnated with paraffin oil and applied ethanol-water (φ = 0.5-0.8; v/v). Retention parameter (RM0) of 14 investigated s-triazine derivatives was used as dependent variable while simple connectivity index different orders were used as independent variables. The best QSRR model for predicting RM0 value was obtained with simple third order connectivity index (3χ) in the second-degree polynomial equation. Numerical values of the correlation coefficient (r=0.915), Fisher's value (F=28.34) and root mean square error (RMSE = 0.36) indicate that model is statistically significant. In order to test the predictive power of the QSRR model leave-one-out cross-validation technique has been applied. The parameters of the internal cross-validation analysis (r2CV=0.79, r2adj=0.81, PRESS=1.89) reflect the high predictive ability of the generated model and it confirms that can be used to predict RM0 value. Multivariate classification technique, hierarchical cluster analysis (HCA), has been applied in order to group molecules according to their molecular connectivity indices. HCA is a descriptive statistical method and it is the most frequently used for important area of data processing such is classification. The HCA performed on simple molecular connectivity indices obtained from the 2D structure of investigated s-triazine compounds resulted in two main clusters in which compounds molecules were grouped according to the number of atoms in the molecule. This is in agreement with the fact that these descriptors were calculated on the basis of the number of atoms in the molecule of the investigated s-triazine derivatives.

Keywords: s-triazines, QSRR, chemometrics, chromatography, molecular descriptors

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Authors: Peter Antwi Buah, Yingbin Zhang, Jianxian He, Chenlin Xiang, Delali Atsu Y. Bakah

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Near-fault ground motions with velocity pulses are considered to cause significant damage to structures or slopes compared to ordinary ground motions without velocity pulses. The double pulsed pulse-like ground motion is as well known to be stronger than the single pulse. This study has numerically justified this perspective by studying the dynamic response of a homogeneous rock slope subjected to four pulse-like and two non-pulse-like ground motions using the Fast Lagrangian Analysis of Continua in 3 Dimensions (FLAC3D) software. Two of the pulse-like ground motions just have a single pulse. The results show that near-fault ground motions with velocity pulses can cause a higher dynamic response than regular ground motions. The amplification of the peak ground acceleration (PGA) in horizontal direction increases with the increase of the slope elevation. The seismic response of the slope under double pulse ground motion is stronger than that of the single pulse ground motion. The PGV amplification factor under the effect of the non-pulse-like records is also smaller than those under the pulse-like records. The velocity pulse strengthens the earthquake damage to the slope, which results in producing a more strong dynamic response.

Keywords: velocity pulses, dynamic response, PGV magnification effect, elevation effect, double pulse

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Authors: Sujing Wang, Song Wang, Jian Zhang, Qiang Xu

Abstract:

Flaring emissions during abnormal operating conditions such as plant start-ups, shut-downs, and upsets in chemical process industries (CPI) are usually significant. Flare minimization can help to save raw material and energy for CPI plants, and to improve local environmental sustainability. In this paper, a systematic methodology based on plant-wide dynamic simulation is presented for CPI plant flare minimizations under abnormal operating conditions. Since off-specification emission sources are inevitable during abnormal operating conditions, to significantly reduce flaring emission in a CPI plant, they must be either recycled to the upstream process for online reuse, or stored somewhere temporarily for future reprocessing, when the CPI plant manufacturing returns to stable operation. Thus, the off-spec products could be reused instead of being flared. This can be achieved through the identification of viable design and operational strategies during normal and abnormal operations through plant-wide dynamic scheduling, simulation, and optimization. The proposed study includes three stages of simulation works: (i) developing and validating a steady-state model of a CPI plant; (ii) transiting the obtained steady-state plant model to the dynamic modeling environment; and refining and validating the plant dynamic model; and (iii) developing flare minimization strategies for abnormal operating conditions of a CPI plant via a validated plant-wide dynamic model. This cost-effective methodology has two main merits: (i) employing large-scale dynamic modeling and simulations for industrial flare minimization, which involves various unit models for modeling hundreds of CPI plant facilities; (ii) dealing with critical abnormal operating conditions of CPI plants such as plant start-up and shut-down. Two virtual case studies on flare minimizations for start-up operation (over 50% of emission savings) and shut-down operation (over 70% of emission savings) of an ethylene plant have been employed to demonstrate the efficacy of the proposed study.

Keywords: flare minimization, large-scale modeling and simulation, plant shut-down, plant start-up

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Authors: Ch. Surawut, D. Sukawat

Abstract:

In order to utilize results from global climate models, dynamical and statistical downscaling techniques have been developed. For dynamical downscaling, usually a limited area numerical model is used, with associated high computational cost. This research proposes dynamic equation for specific space-time regional climate downscaling from the Educational Global Climate Model (EdGCM) for Southeast Asia. The equation is for surface air temperature. These equations provide downscaling values of surface air temperature at any specific location and time without running a regional climate model. In the proposed equations, surface air temperature is approximated from ground temperature, sensible heat flux and 2m wind speed. Results from the application of the equation show that the errors from the proposed equations are less than the errors for direct interpolation from EdGCM.

Keywords: dynamic equation, downscaling, inverse distance, weight interpolation

Procedia PDF Downloads 290

Authors: Hassan Nour, Nouh Mounadi, Oussama Abchir, Belaidi Salah, Samir Chtita

Abstract:

Cholinesterase enzymes are biological catalysts essential for the transformation of acetylcholine, which is a neurotransmitter implicated in memory and learning, into acetic acid and choline, altering the neurotransmission process in Alzheimer’s disease patients. Therefore, inhibition of cholinesterase enzymes is a relevant strategy for the symptomatic treatment of Alzheimer’s disease. The current investigation aims to explore potential Cholinesterase (ChE) inhibitors through a comprehensive computational approach. Forty-nine phytoconstituents extracted from Cannabis sativa L were in-silico screened using molecular docking, pharmacokinetic and toxicological analysis to evaluate their possible inhibitory effect towards the cholinesterase enzymes. Two phytoconstituents belonging to cannabinoid derivatives were revealed to be promising candidates for Alzheimer therapy by acting as cholinesterase inhibitors. They have exhibited high binding affinities towards the cholinesterase enzymes and showed their ability to interact with key residues involved in cholinesterase enzymatic activity. In addition, they presented good ADMET profiles allowing them to be promising oral drug candidates. Furthermore, molecular dynamics (MD) simulations were executed to explore their interactions stability under mimetic biological conditions and thus support our findings. To corroborate the docking results, the binding free energy corresponding to the more stable ligand-ChE complexes was re-estimated by applying the MM-PBSA method. MD and MM-PBSA studies affirmed that the ligand-ChE recognition is spontaneous reaction leading to stable complexes. The conducted investigations have led to great findings that would strongly guide the pharmaceutical industries towards the rational development of potent anti-Alzheimer agents.

Keywords: alzheimer’s disease, molecular docking, cannabis sativa l, cholinesterase inhibitors

Procedia PDF Downloads 55

Authors: O. J. Jesumoroti, Faridoon, R. Klein, K. A. Iobb, D. Mnkadhla, H. C. Hoppe, P. T. Kaye

Abstract:

The 1, 3-aryl diketo acids (DKA) based agents represent an important class of HIV integrase (IN) strand transfer inhibitors. In other to study the chelating role of the divalent metal ion in the inhibition of IN strand transfer, we designed and synthesized a series of 2-hydroxy-3-oxo-3-phenyl propionate derivatives with the notion that such compounds could interact with the divalent ion in the active site of IN. The synthetic sequence to the desired compounds involves the concept of Doebner knoevenagel condensation, Fischer esterification and ketohydroxylation using neuclophilic re-oxidant; compounds were characterized by their IR, IHNMR, 13CNMR, HRMS spectroscopic data and melting point determination. Also, molecular docking was employed in this study and it was revealed that there is interaction with the active site of the enzyme. However, there is disparity in the corresponding anti-HIV activity determined by the experimental bioassay. These compounds lack potency at low micromolar concentration when compared to the results of the docking studies. Nevertheless, the results of the study suggest modification of the aryl ring with one or two hydroxyl groups to improve the inhibitory activity.

Keywords: anti-HIV-1 integrase, ketohydroxylation, molecular docking, propionate derivatives

Procedia PDF Downloads 183

Authors: Tivani Phosa Mashamba-Thompson, Mahmoud E. S. Soliman

Abstract:

To date, the cause of neurodegeneration is not well understood and diseases that stem from neurodegeneration currently have no known cures. Cathepsin B (CB) enzyme is known to be involved in the production of peptide neurotransmitters and toxic peptides in neurodegenerative diseases (NDs). CA-074Me is a membrane-permeable irreversible selective cathepsin B (CB) inhibitor as confirmed by in vivo studies. Due to the lack of the crystal structure, the binding mode of CA-074Me with the human CB at molecular level has not been previously reported. The main aim of this study is to gain an insight into the binding mode of CB CA-074Me to human CB using various computational tools. Herein, molecular dynamics simulations, binding free energy calculations and per-residue energy decomposition analysis were employed to accomplish the aim of the study. Another objective was to identify novel CB inhibitors based on the structure of CA-074Me using fragment based drug design using scaffold hoping drug design approach. Results showed that two of the designed ligands (hit 1 and hit 2) were found to have better binding affinities than the prototype inhibitor, CA-074Me, by ~2-3 kcal/mol. Per-residue energy decomposition showed that amino acid residues Cys29, Gly196, His197 and Val174 contributed the most towards the binding. The Van der Waals binding forces were found to be the major component of the binding interactions. The findings of this study should assist medicinal chemist towards the design of potential irreversible CB inhibitors.

Keywords: cathepsin B, scaffold hopping, docking, molecular dynamics, binding-free energy, neurodegerative diseases

Procedia PDF Downloads 367