Search results for: first-principle molecular dynamics simulation of multiscale shock technique

Authors: Ferid Hammami

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The molecular geometries of the possible conformations of pyruvic acid-water complexes (PA-(H₂O)ₙ = 1- 4) have been fully optimized at DFT/B3LYP/6-311G ++ (d, p) levels of calculation. Among several optimized molecular clusters, the most stable molecular arrangements obtained when one, two, three, and four water molecules are hydrogen-bonded to a central pyruvic acid molecule are presented in this paper. Apposite topological and geometrical parameters are considered as primary indicators of H-bond strength. Atoms in molecules (AIM) analysis shows that pyruvic acid can form a ring structure with water, and the molecular structures are stabilized by both strong O-H...O and C-H...O hydrogen bonds. In large clusters, classical O-H...O hydrogen bonds still exist between water molecules, and a cage-like structure is built around some parts of the central molecule of pyruvic acid. The electrostatic potential energy map (MEP) and the HOMO-LUMO molecular orbital (highest occupied molecular orbital-lowest unoccupied molecular orbital) analysis has been performed for all considered complexes.

Keywords: pyruvic acid, PA-water complex, hydrogen bonding, DFT, AIM, MEP, HOMO-LUMO

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Authors: Sunita Gakkhar, Arti Mishra

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In this paper, a nonlinear host vector model has been proposed and analyzed for the two strain dengue dynamics incorporating ADE effect. The model considers that the asymptomatic infected people are more responsible for secondary infection than that of symptomatic ones and differentiates between them. The existence conditions are obtained for various equilibrium points. Basic reproduction number has been computed and analyzed to explore the effect of secondary infection enhancement parameter on dengue infection. Stability analyses of various equilibrium states have been performed. Numerical simulation has been done for the stability of endemic state.

Keywords: dengue, ade, stability, threshold, asymptomatic, infection

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Authors: S. Bennoud, M. Zergoug

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The numerical simulation of electromagnetic interactions is still a challenging problem, especially in problems that result in fully three dimensional mathematical models. The goal of this work is to use mathematical modeling to characterize the reliability and capacity of eddy current technique to detect and characterize defects embedded in aeronautical in-service pieces. The finite element method is used for describing the eddy current technique in a mathematical model by the prediction of the eddy current interaction with defects. However, this model is an approximation of the full Maxwell equations. In this study, the analysis of the problem is based on a three dimensional finite element model that computes directly the electromagnetic field distortions due to defects.

Keywords: eddy current, finite element method, non destructive testing, numerical simulations

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Authors: Md. Alauddin, Md. Ruhul Amin, Md. Omar Faruque, Muhammad Ali Siddiquee, Zakir Hossain Howlader, Mohammad Asaduzzaman

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Diabetes and hypertension are the major lifestyle related diseases. The α-amylase and angiotensin converting enzymes (ACE) are the key enzymes that regulate diabetes and hypertension. The aim was to develop a drug for the treatment of diabetes and hypertension. The Rice Bran (RB) sample (Oryza sativa; BRRI-Dhan-84) was collected from the Bangladesh Rice Research Institute (BRRI), and rice bran proteins were isolated and hydrolyzed by hydrolyzing enzyme alcalase and trypsin. In vivo experiment suggested that rice bran bioactives has an effect on regulating the expression of several key gluconeogenesis and lipogenesis-regulating genes, such as glucose-6-phosphatase, phosphoenolpyruvate carboxykinase, and fatty acid synthase. The above genes have a connection of regulating the glucose level, lipids profile as well as act as an anti-inflammatory agent. A molecular docking, bioinformatics and in vitro experiments were performed. We found rice bran protein hydrolysates significantly (<0.05) influence the peptide concentration in the case of trypsin, alcalase, and (trypsin + alcalase) digestion. The in vitro analysis found that protein hydrolysate significantly (<0.05) reduced diabetic and hypertension as well as oxidative stress. A molecular docking study showed that the YY and IP peptide have a significantly strong binding affinity to the active site of the ACE enzyme and α-amylase with -7.8Kcal/mol and -6.2Kcal/mol, respectively. The Molecular dynamics (MD) simulation and Swiss ADME data analysis showed that less toxicity risk, good physicochemical properties, pharmacokinetics, and drug-likeness with drug scores 0.45 and 0.55 of YY and IP peptides, respectively. Thus, rice bran bioactive could be a good candidate for the treatment of diabetes and hypertension.

Keywords: anti-hypertensive and anti-hyperglycemic, anti-oxidative, bioinformatics, in vitro study, rice bran proteins and peptides

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Authors: Ali Oveysi Sarabi

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In this paper, controller design for the attitude and altitude dynamics of an outdoor quadrotor, which is constructed with low cost actuators and drivers, is aimed. Before designing the controller, the quadrotor is modeled mathematically in Matlab-Simulink environment. To control attitude dynamics, linear quadratic regulator (LQR) based controllers are designed, simulated and applied to the system. Two different proportional-integral-derivative action (PID) controllers are designed to control yaw and altitude dynamics. During the implementation of the designed controllers, different test setups are used. Designed controllers are implemented and tuned on the real system using xPC Target. Tests show that these basic control structures are successful to control the attitude and altitude dynamics.

Keywords: helicopter balance, flight dynamics, autonomous landing, control robotics

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Authors: Izzatul Ulfana, Angga Pratomo Cahyadi, Rimayanti, Widjiati

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Freezing oocyte could cause temperature stress. Temperature stress triggers cell damage. Insulin Transferrin Selenium (ITS) and Heat Shock Protein 70 (HSP70) had been used to prevent damage to the oocyte after freezing. ITS and HSP70 could cause the difference protective effect. The aim of this research was to obtain an effective cryoprotectant for freezing local goat oocyte in cumulus cells change. The research began by collecting the ovary from a local slaughterhouse in Indonesia, aspiration follicle, in vitro maturation and the freezing had been used vitrification method. Examination of the morphology cells by native staining method. Data on the calculation morphology oocyte analyzed by Kruskall-Wallis Test. After the Kruskall-Wallis Test which indicated significance, followed by Mann-Whitney Test to compare between treatment groups. As a result, cryoprotectant ITS has the best culumus cells after warming

Keywords: Insulin Transferrin Selenium, Heat Shock Protein 70, cryoprotectant, vitrification

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Authors: Xie Kai, Laith K. Abbas, Chen Dongyang, Yang Fufeng, Rui Xiaoting

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Effect of plunging motion on the pitch oscillating NACA0012 airfoil is investigated using computational fluid dynamics (CFD). A simulation model based on overset grid technology and k - ω shear stress transport (SST) turbulence model is established, and the numerical simulation results are compared with available experimental data and other simulations. Two cases of phase angle φ = 0, μ which represents the phase difference between the pitching and plunging motions of an airfoil are performed. Airfoil vortex generation, moving, and shedding are discussed in detail. Good agreements have been achieved with the available literature. The upward plunging motion made the equivalent angle of attack less than the actual one during pitching analysis. It is observed that the formation of the stall vortex is suppressed, resulting in a decrease in the lift coefficient and a delay of the stall angle. However, the downward plunging motion made the equivalent angle of attack higher the actual one.

Keywords: dynamic stall, pitching-plunging, computational fluid dynamics, helicopter blade rotor, airfoil

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Authors: Bahram Fathi, Karim Alizadeh, Azam Mohammadbagheri

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The aim of this paper is to investigate the role of oil price shocks in explaining business cycles in Iran using a dynamic stochastic general equilibrium approach. This model incorporates both productivity and oil revenue shocks. The results indicate that productivity shocks are relatively more important to business cycles than oil shocks. The model with two shocks produces different values for volatility, but these values have the same ranking as that of the actual data for most variables. In addition, the actual data are close to the ratio of standard deviations to the output obtained from the model with two shocks. The results indicate that productivity shocks are relatively more important to business cycles than the oil shocks. The model with only a productivity shock produces the most similar figures in term of volatility magnitude to that of the actual data. Next, we use the Impulse Response Functions (IRF) to evaluate the capability of the model. The IRF shows no effect of an oil shock on the capital stocks and on labor hours, which is a feature of the model. When the log-linearized system of equations is solved numerically, investment and labor hours were not found to be functions of the oil shock. This research recommends using different techniques to compare the model’s robustness. One method by which to do this is to have all decision variables as a function of the oil shock by inducing the stationary to the model differently. Another method is to impose a bond adjustment cost. This study intends to fill that gap. To achieve this objective, we derive a DSGE model that allows for the world oil price and productivity shocks. Second, we calibrate the model to the Iran economy. Next, we compare the moments from the theoretical model with both single and multiple shocks with that obtained from the actual data to see the extent to which business cycles in Iran can be explained by total oil revenue shock. Then, we use an impulse response function to evaluate the role of world oil price shocks. Finally, I present implications of the findings and interpretations in accordance with economic theory.

Keywords: oil price, shocks, dynamic stochastic general equilibrium, Iran

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Authors: Manuel I. Capel, Antonio Tomeu, Alberto Salguero

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Tumor growth from a transformed cancer-cell up to a clinically apparent mass spans through a range of spatial and temporal magnitudes. Through computer simulations, Cellular Automata (CA) can accurately describe the complexity of the development of tumors. Tumor development prognosis can now be made -without making patients undergo through annoying medical examinations or painful invasive procedures- if we develop appropriate CA-based software tools. In silico testing mainly refers to Computational Biology research studies of application to clinical actions in Medicine. To establish sound computer-based models of cellular behavior, certainly reduces costs and saves precious time with respect to carrying out experiments in vitro at labs or in vivo with living cells and organisms. These aim to produce scientifically relevant results compared to traditional in vitro testing, which is slow, expensive, and does not generally have acceptable reproducibility under the same conditions. For speeding up computer simulations of cellular models, specific literature shows recent proposals based on the CA approach that include advanced techniques, such the clever use of supporting efficient data structures when modeling with deterministic stochastic cellular automata. Multiparadigm and multiscale simulation of tumor dynamics is just beginning to be developed by the concerned research community. The use of stochastic cellular automata (SCA), whose parallel programming implementations are open to yield a high computational performance, are of much interest to be explored up to their computational limits. There have been some approaches based on optimizations to advance in multiparadigm models of tumor growth, which mainly pursuit to improve performance of these models through efficient memory accesses guarantee, or considering the dynamic evolution of the memory space (grids, trees,…) that holds crucial data in simulations. In our opinion, the different optimizations mentioned above are not decisive enough to achieve the high performance computing power that cell-behavior simulation programs actually need. The possibility of using multicore and GPU parallelism as a promising multiplatform and framework to develop new programming techniques to speed-up the computation time of simulations is just starting to be explored in the few last years. This paper presents a model that incorporates parallel processing, identifying the synchronization necessary for speeding up tumor growth simulations implemented in Java and C++ programming environments. The speed up improvement that specific parallel syntactic constructs, such as executors (thread pools) in Java, are studied. The new tumor growth parallel model is proved using implementations with Java and C++ languages on two different platforms: chipset Intel core i-X and a HPC cluster of processors at our university. The parallelization of Polesczuk and Enderling model (normally used by researchers in mathematical oncology) proposed here is analyzed with respect to performance gain. We intend to apply the model and overall parallelization technique presented here to solid tumors of specific affiliation such as prostate, breast, or colon. Our final objective is to set up a multiparadigm model capable of modelling angiogenesis, or the growth inhibition induced by chemotaxis, as well as the effect of therapies based on the presence of cytotoxic/cytostatic drugs.

Keywords: cellular automaton, tumor growth model, simulation, multicore and manycore programming, parallel programming, high performance computing, speed up

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Authors: Amir Doustgani

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

Keywords: fiber formation, processing, spinning, melt blowing

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Authors: M. F. Haroun, T. A. Gulliver

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In this paper, an encryption algorithm is proposed for real-time image encryption. The scheme employs a dual chaotic generator based on a three dimensional (3D) discrete Lorenz attractor. Encryption is achieved using non-autonomous modulation where the data is injected into the dynamics of the master chaotic generator. The second generator is used to permute the dynamics of the master generator using the same approach. Since the data stream can be regarded as a random source, the resulting permutations of the generator dynamics greatly increase the security of the transmitted signal. In addition, a technique is proposed to mitigate the error propagation due to the finite precision arithmetic of digital hardware. In particular, truncation and rounding errors are eliminated by employing an integer representation of the data which can easily be implemented. The simple hardware architecture of the algorithm makes it suitable for secure real-time applications.

Keywords: chaotic systems, image encryption, non-autonomous modulation, FPGA

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Authors: Debamitra Chakravorty, Pratap K. Parida

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Cold-adapted proteases enhance wash performance in low-temperature laundry resulting in a reduction in energy consumption and wear of textiles and are also used in the dehairing process in leather industries. Unfortunately, the possible drawbacks of using cold-adapted proteases are their instability at higher temperatures. Therefore, proteases with broad temperature stability are required. Unfortunately, wild-type cold-adapted proteases exhibit instability at higher temperatures and thus have low shelf lives. Therefore, attempts to engineer cold-adapted proteases by protein engineering were made previously by directed evolution and random mutagenesis. The lacuna is the time, capital, and labour involved to obtain these variants are very demanding and challenging. Therefore, rational engineering for cold stability without compromising an enzyme's optimum pH and temperature for activity is the current requirement. In this work, mutations were rationally designed with the aid of high throughput computational methodology of network analysis, evolutionary conservation scores, and molecular dynamics simulations for Savinase from Bacillus lentus with the intention of rendering the mutants cold stable without affecting their temperature and pH optimum for activity. Further, an attempt was made to incorporate a mutation in the most stable mutant rationally obtained by this method to introduce oxidative stability in the mutant. Such enzymes are desired in detergents with bleaching agents. In silico analysis by performing 300 ns molecular dynamics simulations at 5 different temperatures revealed that these three mutants were found to be better in cold stability compared to the wild type Savinase from Bacillus lentus. Conclusively, this work shows that cold adaptation without losing optimum temperature and pH stability and additionally stability from oxidative damage can be rationally designed by in silico enzyme engineering. The key findings of this work were first, the in silico data of H5 (cold stable savinase) used as a control in this work, corroborated with its reported wet lab temperature stability data. Secondly, three cold stable mutants of Savinase from Bacillus lentus were rationally identified. Lastly, a mutation which will stabilize savinase against oxidative damage was additionally identified.

Keywords: cold stability, molecular dynamics simulations, protein engineering, rational design

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Authors: Marwa Ahmed Abd El Hamied

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In this paper In this paper, a new technique based on Artificial Immunity System (AIS) technique has been developed to track Maximum Power Point (MPP). AIS system is implemented in a photovoltaic system that is subjected to variable temperature and insulation condition. The proposed novel is simulated using Mat Lab program. The results of simulation have been compared to those who are generated from Observation Controller. The proposed model shows promising results as it provide better accuracy comparing to classical model.

Keywords: component, artificial immunity technique, solar energy, perturbation and observation, power based methods

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Authors: Naveed Ahmad, Farooq Ahmad, Abdul Aal

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The effect of iron contents on the rheological behavior of sPP/iron composites in the melt phase was investigated using a series of syndiotactic polypropylene/iron (sPP/iron) composite samples. Using the Advanced Rheometric Expansion System, studies with small amplitude oscillatory shear were conducted (ARES). It was discovered that the plateau modulus rose along with the iron loading. Also it was found that both entanglement molecular weight and packing length decrease with increase in iron loading.. This finding demonstrates how iron content in polymer/iron composites affects chain parameters and dimensions, which in turn affects the entire chain dynamics.

Keywords: plateau modulus, packing lenght, polymer/iron composites, rheology, entanglement molecular weight

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Authors: Mariam G. Eshak, Ahmed Abbas, M. I. El-Sabry, M. M. Mashaly

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This investigation was conducted to determine the physiological response and evaluate the expression of inflammatory and cell death genes and DNA damage induced by endotoxic shock in laying hens. Endotoxic shock was induced by a single intravenous injection of 107 Escherichia coli (E. coli,) colony/hen. In the present study, 240 forty-week-old laying hens (H&N) were randomly assigned into 2 groups with 3 replicates of 40 birds each. Hens were reared in battery cages with wire floors in an open-sided housing system under natural conditions. Housing and general management practices were similar for all groups. At 42-wk of age, 45 hens from the first group (15 replicate) were infected with E. coli, while the same number of hens from the second group was injected with saline and served as a control. Heat shock protein-70 (HSP-70) expression, plasma corticosterone concentration, body temperature, and the gene expression of bax, caspase-3 activity, P38, Interlukin-1β (Il-1β), and tumor necrosis factor alpha (TNF-α) genes and DNA damage in the brain and liver were measured. Hens treated with E. coli showed significant (P≤0.05) increase of body temperature by 1.2 ᴼC and plasma corticosterone by 3 folds compared to the controls. Further, hens injected with E.Coli showed markedly over-expression of HSP-70 and increase DNA damage in brain and liver. These results were synchronized with activating cell death program since our data showed significant (P≤0.05) high expression of bax and caspase-3 activity genes in the brain and liver. These results were related to remarkable over-inflammation gene expression of P38, IL-1β, and TNF-α in brain and liver. In conclusion, our results indicate that endotoxic shock induces inflammatory physiological response and triggers cell death program by promoting P38, IL-1β, and TNF-α gene expression in the brain and liver.

Keywords: chicken, DNA damage, Escherichia coli, gene expression, inflammation

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Authors: Mei Hong, Wei Liu, Xuemin Dai, Yanxiong Pan, Xiangling Ji

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Polyamic acid (PAA) is the precursor of polyimide (PI) prepared by a two-step method, its molecular weight and molecular weight distribution not only play an important role during the preparation and processing, but also influence the final performance of PI. However, precise characterization on molecular weight of PAA is still a challenge because of the existence of very complicated interactions in the solution system, including the electrostatic interaction, hydrogen bond interaction, dipole-dipole interaction, etc. Thus, it is necessary to establisha suitable strategy which can completely suppress these complex effects and get reasonable data on molecular weight. Herein, the gel permeation chromatography (GPC) coupled with differential refractive index (RI) and multi-angle laser light scattering (MALLS) detectors were applied to measure the molecular weight of (6FDA-DMB) PAA using different mobile phases, LiBr/DMF, LiBr/H3PO4/THF/DMF, LiBr/HAc/THF/DMF, and LiBr/HAc/DMF, respectively. It was found that combination of LiBr with HAc can shield the above-mentioned complex interactions and is more conducive to the separation of PAA than only addition of LiBr in DMF. LiBr/HAc/DMF was employed for the first time as a mild mobile phase to effectively separate PAA and determine its molecular weight. After a series of conditional experiments, 0.02M LiBr/0.2M HAc/DMF was fixed as an optimized mobile phase to measure the relative and absolute molecular weights of (6FDA-DMB) PAA prepared, and the obtained Mw from GPC-MALLS and GPC-RI were 35,300 g/mol and 125,000 g/mol, respectively. Particularly, such a mobile phase is also applicable to other PAA samples with different structures, and the final results on molecular weight are also reproducible.

Keywords: Polyamic acids, Polyelectrolyte effects, Gel permeation chromatography, Mobile phase, Molecular weight

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Authors: Ghodbane Azeddine, Saad Maarouf, Boland Jean-Francois, Thibeault Claude

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This paper proposes a new design of an active fault-tolerant flight control system against abrupt actuator faults. This overall system combines a multiple time scale sliding mode controller for fault compensation and a geometric approach for fault detection and diagnosis. The proposed control system is able to accommodate several kinds of partial and total actuator failures, by using available healthy redundancy actuators. The overall system first estimates the correct fault information using the geometric approach. Then, and based on that, a new reconfigurable control law is designed based on the multiple time scale sliding mode technique for on-line compensating the effect of such faults. This approach takes advantages of the fact that there are significant difference between the time scales of aircraft states that have a slow dynamics and those that have a fast dynamics. The closed-loop stability of the overall system is proved using Lyapunov technique. A case study of the non-linear model of the F16 fighter, subject to the rudder total loss of control confirms the effectiveness of the proposed approach.

Keywords: actuator faults, fault detection and diagnosis, fault tolerant flight control, sliding mode control, multiple time scale approximation, geometric approach for fault reconstruction, lyapunov stability

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Authors: Ahlam Inayatullah Badrul Munir, M. Husaini A. Rahman, Mohd Sukri Hassan

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Real-time PCR is a molecular biology technique that is currently being widely used for halal services to differentiating between porcine and bovine DNA. The useful of technique become very important for student or workers (who works in the laboratory) to learn how the technique could be run smoothly without fail. Same concept with conventional PCR, real-time PCR also needed DNA template, primer, enzyme polymerase, dNTP, and buffer. The difference is in real-time PCR, have additional component namely fluorescent dye. The most common use of fluorescent dye in real-time PCR is SYBR green. The purpose of this study was to find out how sensitive, specific and efficient real-time PCR technique was combined with SYBR green method and specific primers of CYT b. The results showed that real-time PCR technique using SYBR Green, capable of detecting porcine and bovine DNA concentrations up to 0.0001 µl/ng. The level of efficiency for both types of DNA was 91% (90-110). Not only that in specific primer CYT b bovine primer could detect only bovine DNA, and porcine primer could detect only porcine primer. So, from the study could be concluded that real-time PCR technique that was combined with specific primer CYT b and SYBR green method, was sensitive, specific and efficient to detect porcine and bovine DNA.

Keywords: sensitivity, specificity, efficiency, real-time PCR, SYBR green, Cytochrome b, porcine DNA, bovine DNA

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Authors: Jonathan Galvan-Colin, Ariel Valladares, Renela Valladares, Alexander Valladares

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Both porous materials and bulk metallic glasses have been studied due to their potential applications and their exceptional physical and chemical properties. However, each material presents certain drawbacks which have been thought to be overcome by generating bulk metallic glass foams (BMGF). Although some experimental reports have been performed on multicomponent BMGF, still no ab initio works have been published, as far as we know. We present an approach based on the expanding lattice (EL) method to generate binary amorphous nanoporous Cu64Zr36. Starting from two different configurations: a 108-atom crystalline cubic supercell (cCu64Zr36) and a 108-atom amorphous supercell (aCu64Zr36), both with an initial density of 8.06 g/cm3, we applied EL method to halve the density and to get 50% of porosity. After the lattice expansion the supercells were subject to ab initio molecular dynamics for 500 steps at constant room temperature. Then, the samples were geometry-optimized and characterized with the pair and radial distribution functions, bond-angle distributions and a coordination number analysis. We found that pores appeared along specific spatial directions different from one to another and that they differed in size and form as well, which we think is related to the initial structure. Due to the lack of experimental counterparts our results should be considered predictive and further studies are needed in order to handle a larger number of atoms and its implication on pore topology.

Keywords: ab initio molecular dynamics, bulk mettalic glass, porous alloy

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Authors: J. Fernandez, N. Aguilar, R. Fernandez de Canete, J. C. Ramos-Diaz

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In this paper, a simulation model of the glucose-insulin system for a patient undergoing diabetes Type 1 is developed by using a causal modeling approach under system dynamics. The OpenModelica simulation environment has been employed to build the so called causal model, while the glucose-insulin model parameters were adjusted to fit recorded mean data of a diabetic patient database. Model results under different conditions of a three-meal glucose and exogenous insulin ingestion patterns have been obtained. This simulation model can be useful to evaluate glucose-insulin performance in several circumstances, including insulin infusion algorithms in open-loop and decision support systems in closed-loop.

Keywords: causal modeling, diabetes, glucose-insulin system, diabetes, causal modeling, OpenModelica software

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Authors: P. Azimi, B. Behtoiy, A. A. Najafi, H. R. Charmchi

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According to the previous studies, one of the most famous techniques which affect the efficiency of a production line is the assembly line balancing (ALB) technique. This paper examines the balancing effect of a whole production line of a real auto glass manufacturer in three steps. In the first step, processing time of each activity in the workstations is generated according to a practical approach. In the second step, the whole production process is simulated and the bottleneck stations have been identified, and finally in the third step, several improvement scenarios are generated to optimize the system throughput, and the best one is proposed. The main contribution of the current research is the proposed framework which combines two famous approaches including Assembly Line Balancing and Optimization via Simulation technique (OvS). The results show that the proposed framework could be applied in practical environments, easily.

Keywords: assembly line balancing problem, optimization via simulation, production planning

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Authors: Nitin Dewangan, Nitin Kattula, Megha Anawat

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Hydraulic reservoir is the key component in the mobile construction vehicles; most of the off-road earth moving construction machinery requires bigger side hydraulic reservoirs. Their reservoir construction is very much non-uniform and designers used such design to utilize the space available under the vehicle. There is no way to find out the space utilization of the reservoir by oil and validity of design except virtual simulation. Computational fluid dynamics (CFD) helps to predict the reservoir space utilization by vortex mapping, path line plots and dwell time prediction to make sure the design is valid and efficient for the vehicle. The dwell time acceptance criteria for effective reservoir design is 15 seconds. The paper will describe the hydraulic reservoir simulation which is carried out using CFD tool acuSolve using automated mesh strategy. The free surface flow and moving reference mesh is used to define the oil flow level inside the reservoir. The first baseline design is not able to meet the acceptance criteria, i.e., dwell time below 15 seconds because the oil entry and exit ports were very close. CFD is used to redefine the port locations for the reservoir so that oil dwell time increases in the reservoir. CFD also proposed baffle design the effective space utilization. The final design proposed through CFD analysis is used for physical validation on the machine.

Keywords: reservoir, turbulence model, transient model, level set, free-surface flow, moving frame of reference

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Authors: Sanja Podunavac-Kuzmanović, Strahinja Kovačević, Lidija Jevrić, Evgenija Djurendić, Jovana Ajduković

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In the present study, the molecular modeling of a series of 24 17-picolyl and 17-picolinylidene androstane derivatives whit significant anticancer activity was carried out. Modelling of studied compounds was performed by CS ChemBioDraw Ultra v12.0 program for drawing 2D molecular structures and CS ChemBio3D Ultra v12.0 for 3D molecular modelling. The obtained 3D structures were subjected to energy minimization using molecular mechanics force field method (MM2). The cutoff for structure optimization was set at a gradient of 0.1 kcal/Åmol. Full geometry optimization was done by the Austin Model 1 (AM1) until the root mean square (RMS) gradient reached a value smaller than 0.0001 kcal/Åmol using Molecular Orbital Package (MOPAC) program. The obtained physicochemical, lipophilicity and topological descriptors were used for analysis of molecular similarities and dissimilarities applying suitable chemometric methods (principal component analysis and cluster analysis). These results are the part of the project No. 114-451-347/2015-02, financially supported by the Provincial Secretariat for Science and Technological Development of Vojvodina and CMST COST Action CM1306.

Keywords: androstane derivatives, anticancer activity, chemometrics, molecular descriptors

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Authors: Mayank, Navneet Kaur, Narinder Singh

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The V599 mutations in the BRAF protein are extremely oncogenic, responsible for countless of malignant conditions. Along with wild type, V599E, V599D, and V599R are the important mutated variants of the BRAF proteins. The BRAF inhibitory anticancer agents are continuously developing, and sorafenib is a BRAF inhibitor that is under clinical use. The crystal structure of sorafenib bounded to wild type, and V599 is known, showing a similar interaction pattern in both the case. The mutated 599th residue, in both the case, is also found not interacting directly with the co-crystallized sorafenib molecule. However, the IC50 value of sorafenib was found extremely different in both the case, i.e., 22 nmol/L for wild and 38 nmol/L for V599E protein. Molecular docking study and MMGBSA binding energy results also revealed a significant difference in the binding pattern of sorafenib in both the case. Therefore, to explore the role of distinctively situated 599th residue, we have further conducted comprehensive computational studies. The molecular dynamics simulation, residue interaction network (RIN) analysis, and residue correlation study results revealed the importance of the 599th residue on the therapeutic outcome and overall dynamic of the BRAF protein. Therefore, although the position of 599th residue is very much distinctive from the ligand-binding cavity of BRAF, still it has exceptional control over the overall functional outcome of the protein. The insight obtained here may seem extremely important and guide us while designing ideal BRAF inhibitory anticancer molecules.

Keywords: BRAF, oncogenic, sorafenib, computational studies

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Authors: Pawel Flaszynski, Piotr Doerffer, Jan Holnicki-Szulc, Grzegorz Mikulowski

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Results of numerical simulations for transonic flow in a piezoelectric valve are presented. The valve is the main part of an adaptive pneumatic shock absorber. Flow structure in the valve domain and the influence of the flow non-uniformity in the valve on a mass flow rate is investigated. Numerical simulation results are compared with experimental data.

Keywords: pneumatic valve, transonic flow, numerical simulations, piezoelectric valve

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Authors: Anuschka Curran, Sandra Barnard

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Coral reefs are of the most diverse and productive ecosystems on the planet, but due to the impact of climate change, these infrastructures are dying off primarily through coral bleaching. Coral bleaching can be described as the process by which zooxanthellae (algal endosymbionts) are expelled from the gastrodermal cavity of the respective coral host, causing increased coral whitening. The general consensus is that mass coral bleaching is due to the dysfunction of photosynthetic processes in the zooxanthellae as a result of the combined action of elevated temperature and light-stress. The question then is, do zooxanthellae have the potential to play a key role in the future of coral reef restoration through genetic engineering? The aim of this study is firstly to review the different zooxanthellae taxa and their traits with respect to environmental stress, and secondly, to review the information available on the protective mechanisms present in zooxanthellae cells when experiencing temperature fluctuations, specifically concentrating on heat shock proteins and the antioxidant stress response of zooxanthellae. The eight clades (A-H) previously recognized were redefined into seven genera. Different zooxanthellae taxa exhibit different traits, such as their photosynthetic stress responses to light and temperature. Zooxanthellae have the ability to determine the amount and type of heat shock proteins (hsps) present during a heat response. The zooxanthellae can regulate both the host’s respective hsps as well as their own. Hsps, generally found in genotype C3 zooxanthellae, such as Hsp70 and Hsp90, contribute to the thermal stress response of the respective coral host. Antioxidant activity found both within exposed coral tissue, and the zooxanthellae cells can prevent coral hosts from expelling their endosymbionts. The up-regulation of gene expression, which may mitigate thermal stress induction of any of the physiological aspects discussed, can ensure stable coral-zooxanthellae symbiosis in the future. It presents a viable alternative strategy to preserve reefs amidst climate change. In conclusion, despite their unusual molecular design, genetic engineering poses as a useful tool in understanding and manipulating variables and systems within zooxanthellae and therefore presents a solution that can ensure stable coral-zooxanthellae symbiosis in the future.

Keywords: antioxidant enzymes, genetic engineering, heat-shock proteins, Symbiodinium

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Authors: Varun Dongre, Stefan Pirker, Stefan Heinrich

Abstract:

Over the last decades, the numerical modelling of fluidized bed processes has become feasible even for industrial processes. Commonly, continuous two-fluid models are applied to describe large-scale fluidization. In order to allow for coarse grids novel two-fluid models account for unresolved sub-grid heterogeneities. However, computational efforts remain high – in the order of several hours of compute-time for a few seconds of real-time – thus preventing the representation of long-term phenomena such as heating or particle conversion processes. In order to overcome this limitation, data-based recurrence computational fluid dynamics (rCFD) has been put forward in recent years. rCFD can be regarded as a data-based method that relies on the numerical predictions of a conventional short-term simulation. This data is stored in a database and then used by rCFD to efficiently time-extrapolate the flow behavior in high spatial resolution. This study will compare the numerical predictions of rCFD simulations with those of corresponding full CFD reference simulations for lab-scale and pilot-scale fluidized beds. In assessing the predictive capabilities of rCFD simulations, we focus on solid mixing and secondary gas holdup. We observed that predictions made by rCFD simulations are highly sensitive to numerical parameters such as diffusivity associated with face swaps. We achieved a computational speed-up of four orders of magnitude (10,000 time faster than classical TFM simulation) eventually allowing for real-time simulations of fluidized beds. In the next step, we apply the checkerboarding technique by introducing gas tracers subjected to convection and diffusion. We then analyze the concentration profiles by observing mixing, transport of gas tracers, insights about the convective and diffusive pattern of the gas tracers, and further towards heat and mass transfer methods. Finally, we run rCFD simulations and calibrate them with numerical and physical parameters compared with convectional Two-fluid model (full CFD) simulation. As a result, this study gives a clear indication of the applicability, predictive capabilities, and existing limitations of rCFD in the realm of fluidization modelling.

Keywords: multiphase flow, recurrence CFD, two-fluid model, industrial processes

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Authors: Anshul Ashu

Abstract:

Computers are applied to the vehicle aerodynamics in two ways. One of two is Computational Fluid Dynamics (CFD) and other is Computer Aided Flow Visualization (CAFV). Out of two CFD is chosen because it shows the result with computer graphics. The simulation of flow field around the vehicle is one of the important CFD applications. The flow field can be solved numerically using panel methods, k-ε method, and direct simulation methods. The spoiler is the tool in vehicle aerodynamics used to minimize unfavorable aerodynamic effects around the vehicle and the parallel spoiler is set of two spoilers which are designed in such a manner that it could effectively reduce the drag. In this study, the standard k-ε model of the simplified version of Bugatti Veyron, Audi R8 and Porsche 911 are used to simulate the external flow field. Flow simulation is done for variable Reynolds number. The flow simulation consists of three different levels, first over the model without a rear spoiler, second for over model with single rear spoiler, and third over the model with parallel rear-spoiler. The second and third level has following parameter: the shape of the spoiler, the angle of attack and attachment position. A thorough analysis of simulations results has been found. And a new parallel spoiler is designed. It shows a little improvement in vehicle aerodynamics with a decrease in vehicle aerodynamic drag and lift. Hence, it leads to good fuel economy and traction force of the model.

Keywords: drag, lift, flow simulation, spoiler

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Authors: Taghreed Al-Khalid, Muftah El-Naas

Abstract:

As an economical and environmentally friendly technology, biological treatment has been shown to be one of the most promising approaches for the removal of numerous types of organic water pollutants such as Chlorophenols, which are hazardous pollutants commonly encountered in wastewater generated by the petroleum and petrochemical industries. This study aimed at evaluating the performance of a spouted bed bioreactor (SBBR) for aerobic biodegradation of 2, 4 dichlorophenol (DCP) by a commercial strain of Pseudomonas putida immobilized in polyvinyl alcohol (PVA) gel particles. The SBBR is characterized by systematic intense mixing, resulting in improvement of the biodegradation rates through reducing the mass transfer limitations. The reactor was evaluated in both batch and continuous mode in order to evaluate its hydrodynamics in terms of stability and response to shock loads. The SBBR was able to maintain a stable operation and recovered quickly to its normal operating mode once the shock load had been removed. In comparison to a packed bed reactor bioreactor, the SBBR proved to be more efficient and more stable, achieving a removal percentage and throughput of 80% and 1414 g/m3day, respectively. In addition, the biodegradation of chlorophenols was mathematically modeled using a dynamic modeling approach in order to assess reaction and mass transfer limitations. The results confirmed the effectiveness of the use of the PVA immobilization technique for the biodegradation of phenols.

Keywords: biodegradation, 2, 4 dichlorophenol, immobilization, polyvinyl alcohol (PVA) gel

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Authors: Muhammad Fiaz Qamar, Uzma Mehreen, Muhammad Arfan Zaman, Kazim Ali

Abstract:

Ovine Theileriosis is a world-wide concern, especially in tropical and subtropical areas, due to having tick abundance that has received less awareness in different developed and developing areas due to less worth of sheep, low to the middle level of infection in different small ruminants herd. Across Asia, the prevalence reports have been conducted to provide equivalent calculation of flock and animal level prevalence of Theileriosisin animals. It is a challenge for veterinarians to timely diagnosis & control of Theileriosis and famers because of the nature of the organism and inadequacy of restricted plans to control. All most work is based upon the development of such a technique which should be farmer-friendly, less expensive, and easy to perform into the field. By the timely diagnosis of this disease will decrease the irrational use of the drugs, and other plan was to determine the prevalence of Theileriosis in District Jhang by using the conventional method, PCR and qPCR, and LAMP. We quantify the molecular epidemiology of T.lestoquardiin sheep from Jhang districts, Punjab, Pakistan. In this study, we concluded that the overall prevalence of Theileriosis was (32/350*100= 9.1%) in sheep by using Giemsa staining technique, whereas (48/350*100= 13%) is observed by using PCR technique (56/350*100=16%) in qPCR and the LAMP technique have shown up to this much prevalence percentage (60/350*100= 17.1%). The specificity and sensitivity also calculated in comparison with the PCR and LAMP technique. Means more positive results have been shown when the diagnosis has been done with the help of LAMP. And there is little bit of difference between the positive results of PCR and qPCR, and the least positive animals was by using Giemsa staining technique/conventional method. If we talk about the specificity and sensitivity of the LAMP as compared to PCR, The cross tabulation shows that the results of sensitivity of LAMP counted was 94.4%, and specificity of LAMP counted was 78%. Advances in scientific field must be upon reality based ideas which can lessen the gaps and hurdles in the way of scientific research; the lamp is one of such techniques which have done wonders in adding value and helping human at large. It is such a great biological diagnostic tools and has helped a lot in the proper diagnosis and treatment of certain diseases. Other methods for diagnosis, such as culture techniques and serological techniques, have exposed humans with great danger. However, with the help of molecular diagnostic technique like LAMP, exposure to such pathogens is being avoided in the current era Most prompt and tentative diagnosis can be made using LAMP. Other techniques like PCR has many disadvantages when compared to LAMP as PCR is a relatively expensive, time consuming, and very complicated procedure while LAMP is relatively cheap, easy to perform, less time consuming, and more accurate. LAMP technique has removed hurdles in the way of scientific research and molecular diagnostics, making it approachable to poor and developing countries.

Keywords: distribution, thelaria, LAMP, primer sequences, PCR

Procedia PDF Downloads 101