Search results for: inverse docking

Authors: Thomas Chinwe Urama, Patrick Oseloka Ezepue, Peters Chimezie Nnanwa

Abstract:

This paper investigates the universal financial dynamics in two dominant stock markets in Sub-Saharan Africa, through an in-depth analysis of the cross-correlation matrix of price returns in Nigerian Stock Market (NSM) and Johannesburg Stock Exchange (JSE), for the period 2009 to 2013. The strength of correlations between stocks is known to be higher in JSE than that of the NSM. Particularly important for modelling Nigerian derivatives in the future, the interactions of other stocks with the oil sector are weak, whereas the banking sector has strong positive interactions with the other sectors in the stock exchange. For the JSE, it is the oil sector and beverages that have greater sectorial correlations, instead of the banks which have the weaker correlation with other sectors in the stock exchange.

Keywords: random matrix theory, cross-correlations, emerging markets, option pricing, eigenvalues eigenvectors, inverse participation ratios and implied volatility

Procedia PDF Downloads 273

Authors: Mostafa Shahriari, Sergio Rojas, David Pardo, Angel Rodriguez- Rozas, Shaaban A. Bakr, Victor M. Calo, Ignacio Muga

Abstract:

Logging-While Drilling (LWD) is a technique to record down-hole logging measurements while drilling the well. Nowadays, LWD devices (e.g., nuclear, sonic, resistivity) are mostly used commercially for geo-steering applications. Modern borehole resistivity tools are able to measure all components of the magnetic field by incorporating tilted coils. The depth of investigation of LWD tools is limited compared to the thickness of the geological layers. Thus, it is a common practice to approximate the Earth’s subsurface with a sequence of 1D models. For a 1D model, we can reduce the dimensionality of the problem using a Hankel transform. We can solve the resulting system of ordinary differential equations (ODEs) either (a) analytically, which results in a so-called semi-analytic method after performing a numerical inverse Hankel transform, or (b) numerically. Semi-analytic methods are used by the industry due to their high performance. However, they have major limitations, namely: -The analytical solution of the aforementioned system of ODEs exists only for piecewise constant resistivity distributions. For arbitrary resistivity distributions, the solution of the system of ODEs is unknown by today’s knowledge. -In geo-steering, we need to solve inverse problems with respect to the inversion variables (e.g., the constant resistivity value of each layer and bed boundary positions) using a gradient-based inversion method. Thus, we need to compute the corresponding derivatives. However, the analytical derivatives of cross-bedded formation and the analytical derivatives with respect to the bed boundary positions have not been published to the best of our knowledge. The main contribution of this work is to overcome the aforementioned limitations of semi-analytic methods by solving each 1D model (associated with each Hankel mode) using an efficient multi-scale finite element method. The main idea is to divide our computations into two parts: (a) offline computations, which are independent of the tool positions and we precompute only once and use them for all logging positions, and (b) online computations, which depend upon the logging position. With the above method, (a) we can consider arbitrary resistivity distributions along the 1D model, and (b) we can easily and rapidly compute the derivatives with respect to any inversion variable at a negligible additional cost by using an adjoint state formulation. Although the proposed method is slower than semi-analytic methods, its computational efficiency is still high. In the presentation, we shall derive the mathematical variational formulation, describe the proposed multi-scale finite element method, and verify the accuracy and efficiency of our method by performing a wide range of numerical experiments and comparing the numerical solutions to semi-analytic ones when the latest are available.

Keywords: logging-While-Drilling, resistivity measurements, multi-scale finite elements, Hankel transform

Procedia PDF Downloads 368

Authors: T.C. Balachandra, Habibuddin Shaik

Abstract:

This paper presents experimental results leading towards a better understanding of pre-breakdown and breakdown behavior of vacuum gaps under variable frequency alternating excitations. The frequency variation is in the range of 30 to 300 Hz in steps of 10 Hz for a fixed gap spacing of 0.5 mm. The results indicate that the pre-breakdown currents show an inverse relation with the breakdown voltage in general though erratic behavior was observed over a certain range of frequencies. A breakdown voltage peak was observed at 130 Hz. This was pronounced when the electrode pair was of stainless steel and less pronounced when copper and aluminum electrodes were used. The experimental results are explained based on F-N emission, I-F emission, and also thermal interaction due to quasi-continuous shower of anode micro-particles. Further, it is speculated that the ostensible cause for time delay between voltage and current peaks is due to the presence of neutral molecules in the gap.

Keywords: anode hot-spots, F-N emission, I-F emission, microparticle, neutral molecules, pre-breakdown conduction, vacuum breakdown

Procedia PDF Downloads 134

Authors: Elyas Shivanian

Abstract:

In this paper, the spectral meshless radial point interpolation (SMRPI) technique is applied to the Cauchy problems of two-dimensional elliptic PDEs in doubly connected domains. It is obtained the unknown data on the inner boundary of the domain while overspecified boundary data are imposed on the outer boundary of the domain by using the SMRPI. Shape functions, which are constructed through point interpolation method using the radial basis functions, help us to treat problem locally with the aim of high order convergence rate. In this way, localization in SMRPI can reduce the ill-conditioning for Cauchy problem. Furthermore, we improve previous results and it is revealed the SMRPI is more accurate and stable by adding strong perturbations.

Keywords: cauchy problem, doubly connected domain, radial basis function, shape function

Procedia PDF Downloads 262

Authors: Harish Rajak, Swati Singh

Abstract:

A series of novel pyrimidine based semicarbazone were designed and synthesized on the basis of semicarbazone based pharmacophoric model to satisfy the structural prerequisite crucial for antiepileptic activity. The semicarbazones based pharmacophoric model consists of following four essential binding sites: (i) An aryl hydrophobic binding site with halo substituent; (ii) A hydrogen bonding domain; (iii) An electron donor group and (iv) Another hydrophobic-hydrophilic site controlling the pharmacokinetic features of the anticonvulsant. The aryl semicarbazones has been recognized as a structurally novel class of compounds with remarkable anticonvulsant activity. In the present study, all the test semicarbazones were subjected to molecular docking using Glide v5.8. Some of the compounds were found to interact with ARG192, GLU270 and THR353 residues of 1OHV protein, present in GABA-AT receptor. The chemical structures of the synthesized molecules were characterized by elemental and spectral (IR, 1H NMR, 13C NMR and MS) analysis. The anticonvulsant activities of the compounds were investigated using maximal electroshock seizure (MES) and subcutaneous pentylenetrtrazole (scPTZ) models. The neurotoxicity was evaluated in mice by the rotorod test. The attempts were also made to establish structure-activity relationships among synthesized compounds. The results of the present study confirmed that the pharmacophore model with four binding sites is essential for antiepileptic activity.

Keywords: pyrimidine, semicarbazones, anticonvulsant activity, neurotoxicity

Procedia PDF Downloads 234

Authors: Michele Aleandri, Matteo Colangeli, Davide Gabrielli

Abstract:

We study a generalization to a continuous setting of the classical Markov chain tree theorem. In particular, we consider an irreducible diffusion process on a metric graph. The unique invariant measure has an atomic component on the vertices and an absolutely continuous part on the edges. We show that the corresponding density at x can be represented by a normalized superposition of the weights associated to metric arborescences oriented toward the point x. A metric arborescence is a metric tree oriented towards its root. The weight of each oriented metric arborescence is obtained by the product of the exponential of integrals of the form ∫a/b², where b is the drift and σ² is the diffusion coefficient, along the oriented edges, for a weight for each node determined by the local orientation of the arborescence around the node and for the inverse of the diffusion coefficient at x. The metric arborescences are obtained by cutting the original metric graph along some edges.

Keywords: diffusion processes, metric graphs, invariant measure, reversibility

Procedia PDF Downloads 144

Authors: Mohammad Moezzibadi, Isabelle Charpentier, Adrien Wanko, Robert Mosé

Abstract:

The calibration of hydrodynamic parameters for subsurface constructed wetlands (CWs) is a sensitive process since highly non-linear equations are involved in unsaturated flow modeling. CW systems are engineered systems designed to favour natural treatment processes involving wetland vegetation, soil, and their microbial flora. Their significant efficiency at reducing the ecological impact of urban runoff has been recently proved in the field. Numerical flow modeling in a vertical variably saturated CW is here carried out by implementing the Richards model by means of a mixed hybrid finite element method (MHFEM), particularly well adapted to the simulation of heterogeneous media, and the van Genuchten-Mualem parametrization. For validation purposes, MHFEM results were compared to those of HYDRUS (a software based on a finite element discretization). As van Genuchten-Mualem soil hydrodynamic parameters depend on water content, their estimation is subject to considerable experimental and numerical studies. In particular, the sensitivity analysis performed with respect to the van Genuchten-Mualem parameters reveals a predominant influence of the shape parameters α, n and the saturated conductivity of the filter on the piezometric heads, during saturation and desaturation. Modeling issues arise when the soil reaches oven-dry conditions. A particular attention should also be brought to boundary condition modeling (surface ponding or evaporation) to be able to tackle different sequences of rainfall-runoff events. For proper parameter identification, large field datasets would be needed. As these are usually not available, notably due to the randomness of the storm events, we thus propose a simple, robust and low-cost numerical method for the inverse modeling of the soil hydrodynamic properties. Among the methods, the variational data assimilation technique introduced by Le Dimet and Talagrand is applied. To that end, a variational data assimilation technique is implemented by applying automatic differentiation (AD) to augment computer codes with derivative computations. Note that very little effort is needed to obtain the differentiated code using the on-line Tapenade AD engine. Field data are collected for a three-layered CW located in Strasbourg (Alsace, France) at the water edge of the urban water stream Ostwaldergraben, during several months. Identification experiments are conducted by comparing measured and computed piezometric head by means of the least square objective function. The temporal variability of hydrodynamic parameter is then assessed and analyzed.

Keywords: automatic differentiation, constructed wetland, inverse method, mixed hybrid FEM, sensitivity analysis

Procedia PDF Downloads 133

Authors: A. D. Usman, W. F. Wan Ahmad, H. H. Danjuma

Abstract:

Exposure due to GSM frequencies is subject of daily debate. Though regulatory bodies provide guidelines for exposure, people still exercise fear on the possible health hazard that may result due to long term usage. In this study, exposure due to electromagnetic field emitted by GSM base stations in industrial areas was investigated. The aimed was to determine whether industrial area exposure is higher as compared to residential as well as compliance with ICNIRP guidelines. Influence of reflection and absorption with respect to inverse square law was also investigated. Measurements from GSM base stations were performed at various distances in far field region. The highest measured peak power densities as well as the calculated values at GSM 1.8 GHz were 6.05 and 90 mW/m2 respectively. This corresponds to 0.07 and 1% of ICNIRP guidelines. The highest peak power densities as well as the calculated values at GSM 0.9 GHz were 11.92 and 49.7 mW/m2 respectively. These values were 0.3 and 1.1% of ICNIRP guidelines.

Keywords: Global System for Mobile Communications (GSM), Electromagnetic Field (EMF), far field, power density, Radiofrequency (RF)

Procedia PDF Downloads 453

Authors: Kajingulu Malandala, Ranganai Edmore

Abstract:

The asymmetric Laplace distribution (ADL) is commonly used as the likelihood function of the Bayesian quantile regression, and it offers different families of likelihood method for quantile regression. Notwithstanding their popularity and practicality, ADL is not smooth and thus making it difficult to maximize its likelihood. Furthermore, Bayesian inference is time consuming and the selection of likelihood may mislead the inference, as the Bayes theorem does not automatically establish the posterior inference. Furthermore, ADL does not account for greater skewness and Kurtosis. This paper develops a new aspect of quantile regression approach for count data based on inverse of the cumulative density function of the Poisson, binomial and Delaporte distributions using the integrated nested Laplace Approximations. Our result validates the benefit of using the integrated nested Laplace Approximations and support the approach for count data.

Keywords: quantile regression, Delaporte distribution, count data, integrated nested Laplace approximation

Procedia PDF Downloads 138

Authors: Xie Kefeng, Zhang He

Abstract:

For the stability and control demand of offshore small floating platform, a 2-HUS/U parallel mechanism was presented as offshore platform. Inverse kinematics was obtained by institutional constraint equation, and the dynamic model of offshore 2-HUS/U parallel platform was derived based on rigid body’s Lagrangian method. The equivalent moment of inertia, damping and driving force/torque variation of offshore 2-HUS/U parallel platform were analyzed. A numerical example shows that, for parallel platform of given motion, system’s equivalent inertia changes 1.25 times maximally. During the movement of platform, they change dramatically with the system configuration and have coupling characteristics. The maximum equivalent drive torque is 800 N. At the same time, the curve of platform’s driving force/torque is smooth and has good sine features. The control system needs to be adjusted according to kinetic equation during stability and control and it provides a basis for the optimization of control system.

Keywords: 2-HUS/U platform, dynamics, Lagrange, parallel platform

Procedia PDF Downloads 325

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 281

Authors: Fouad Inel, Lakhdar Khochemane

Abstract:

This article presents a comparative response specification performance between two controllers of three and four cable based robots for various applications. The main objective of this work is: the first is to use the direct and inverse geometric model to study and simulate the end effector position of the robot with three and four cables. A graphical user interface has been implemented in order to visualizing the position of the robot. Secondly, we present the determination of static and dynamic tensions and lengths of cables required to flow different trajectories. At the end, we study the response of our systems in closed loop with a Proportional-IntegratedDerivative (PID) and Proportional-Integrated (PD) controllers then this last are compared the results of the same examples using MATLAB/Simulink; we found that the PID method gives the better performance, such as rapidly speed response, settling time, compared to PD controller.

Keywords: dynamic modeling, geometric modeling, graphical user interface, open loop, parallel cable-based robots, PID/PD controllers

Procedia PDF Downloads 405

Authors: Xuewen Yu, Danhui Dan

Abstract:

The identification of impact load and some hard-to-obtain system parameters is crucial for the activities of analysis, validation, and evaluation in the engineering field. This paper proposes a method that utilizes neural networks based on 1D-CNN to identify the impact load and partial system parameters from measured responses. To this end, forward computations are conducted to provide datasets consisting of the triples (parameter θ, input u, output y). Then neural networks are trained to learn the mapping from input to output, fu|{θ} : y → u, as well as from input and output to parameter, fθ : (u, y) → θ. Afterward, feeding the trained neural networks the measured output response, the input impact load and system parameter can be calculated, respectively. The method is tested on two simulated examples and shows sound accuracy in estimating the impact load (waveform and location) and system parameters.

Keywords: convolutional neural network, impact load identification, system parameter identification, inverse problem

Procedia PDF Downloads 79

Authors: Chinmayee Choudhury

Abstract:

Human Melanocortin 4 Receptor (HMC4R) is one of the most potential drug targets for the treatment of obesity which controls the appetite. A deletion of the residues 88-92 in HMC4R is sometimes the cause of severe obesity in the humans. In this study, two homology models are constructed for the normal as well as mutated HMC4Rs and some phytochemicals present in Green Tea, Honey and Cinnamon have been docked to them to study their differential binding to the normal and mutated HMC4R as compared to the natural agonist α- MSH. Two homology models have been constructed for the normal as well as mutated HMC4Rs using the Modeller9v7. Some of the phytochemicals present in Green Tea, Honey, and Cinnamon, which have appetite suppressant activities are constructed, minimized and docked to these normal and mutated HMC4R models using ArgusLab 4.0.1. The mode of binding of the phytochemicals with the Normal and Mutated HMC4Rs have been compared. Further, the mode of binding of these phytochemicals with that of the natural agonist α- Melanocyte Stimulating Hormone(α-MSH) to both normal and mutated HMC4Rs have also been studied. It is observed that the phytochemicals Kaempherol, Epigallocatechin-3-gallate (EGCG) present in Green Tea and Honey, Isorhamnetin, Chlorogenic acid, Chrysin, Galangin, Pinocambrin present in Honey, Cinnamaldehyde, Cinnamyl acetate and Cinnamyl alcohol present in Cinnamon have capacity to form more stable complexes with the Mutated HMC4R as compared to α- MSH. So they may be potential agonists of HMC4R to suppress the appetite.

Keywords: HMC4R, α-MSH, docking, photochemical, appetite suppressant, homology modelling

Procedia PDF Downloads 172

Authors: B. S. Harish, M. B. Revanasiddappa

Abstract:

Due to rapid growth of text documents in digital form, automated text classification has become an important research in the last two decades. The major challenge of text document representations are high dimension, sparsity, volume and semantics. Since the terms are only features that can be found in documents, selection of good terms (features) plays an very important role. In text classification, feature selection is a strategy that can be used to improve classification effectiveness, computational efficiency and accuracy. In this paper, we present a quantitative analysis of most widely used feature selection (FS) methods, viz. Term Frequency-Inverse Document Frequency (tf
idf ), Mutual Information (MI), Information Gain (IG), CHISquare (x2), Term Frequency-Relevance Frequency (tf
rf ), Term Strength (TS), Ambiguity Measure (AM) and Symbolic Feature Selection (SFS) to classify text documents. We evaluated all the feature selection methods on standard datasets like 20 Newsgroups, 4 University dataset and Reuters-21578.

Keywords: classifiers, feature selection, text classification

Procedia PDF Downloads 434

Authors: Afef Dridi, Salah Mezlini

Abstract:

Since experimental devices cannot calculate stress and deformation of complex structures. The Finite Element Method FEM has been widely used in several fields of research. One of these fields is orthodontics. The advantage of using such a method is the use of an accurate and non invasive method that allows us to have a sufficient data about the physiological reactions can happening in soft tissues. Most of researches done in this field were interested in the study of stresses and deformations induced by orthodontic apparatus in soft tissues (alveolar tissues). Only few studies were interested in the distribution of stress and strain in the orthodontic brackets. These studies, although they tried to be as close as possible to real conditions, their models did not reproduce the clinical cases. For this reason, the model generated by our research is the closest one to reality. In this study, a numerical model was developed to explore the stress and strain distribution under the application of real conditions. A comparison between different material properties was also done.

Keywords: visco-hyperelasticity, FEM, orthodontic treatment, inverse method

Procedia PDF Downloads 243

Authors: Mahsa Fathollahzadeh

Abstract:

The quick advancement of nanotechnology necessitates the creation of innovative theoretical approaches to elucidate complex experimental findings and forecast novel capabilities of nanodevices. Therefore, over the past ten years, a difficult task in quantum chemistry has been comprehending electron and spin transport in molecular devices. This thorough evaluation presents a comprehensive overview of current research and its status in the field of molecular electronics, emphasizing the theoretical applications to various device types and including a brief introduction to theoretical methods and their practical implementation plan. The subject matter includes a variety of molecular mechanisms like molecular cables, diodes, transistors, electrical and visual switches, nano detectors, magnetic valve gadgets, inverse electrical resistance gadgets, and electron tunneling exploration. The text discusses both the constraints of the method presented and the potential strategies to address them, with a total of 183 references.

Keywords: chemistry, nanotechnology, quantum, molecule, spin

Procedia PDF Downloads 19

Authors: Andrew Youssef, David Matthews, Jie Pan

Abstract:

Identifying the magnitude and direction of a force on an elastic solid is highly desirable, as this allows for investigation and continual monitoring of the dynamic loading. This was traditionally conducted by connecting the solid to the supporting structure by multi-axial force transducer, providing that the transducer will not change the mounting conditions. Polyvinylidene fluoride (PVDF) film is a versatile force transducer that can be easily embedded in structures. Here a PVDF sensor array is embedded inside a simple structure in an effort to determine the force vector applied to the structure is an inverse problem. In this paper, forces of different magnitudes and directions where applied to the structure with an impact hammer, and the output of the PVDF was captured and processed to gain an estimate of the forces applied by the hammer. The outcome extends the scope of application of PVDF sensors for measuring the external or contact force vectors.

Keywords: embedded sensor, monitoring, PVDF, vibration

Procedia PDF Downloads 317

Authors: Mohd Adil, Rosina Khan, Danishuddin, Asad U. Khan

Abstract:

The aim of this study was to evaluate the influence of the crude and active solvent fraction of Trachyspermum ammi on S. mutans cariogenicity, effect on expression of genes involved in biofilm formation and caries development in rats. GC–MS was carried out to identify the major components present in the crude and the active fraction of T. ammi. The crude extract and the solvent fraction exhibiting least MIC were selected for further experiments. Scanning electron microscopy was carried out to observe the effect of the extracts on S. mutans biofilm. Comparative gene expression analysis was carried out for nine selected genes. 2-Isopropyl-5-methyl-phenol was found as major compound in crude and the active fraction. Binding site of this compound within the proteins involved in biofilm formation was mapped with the help of docking studies. Real-time RT-PCR analyses revealed significant suppression of the genes involved in biofilm formation. All the test groups showed reduction in caries (smooth surface as well as sulcal surface caries) in rats. Moreover, it also provides new insight to understand the mechanism influencing biofilm formation in S. mutans. Furthermore, the data suggest the putative cariostatic properties of T. Ammi and hence can be used as an alternative medicine to prevent caries infection.

Keywords: bio-film, Streptococcus mutans, dental caries, bio-informatic

Procedia PDF Downloads 455

Authors: Malay Bhattacharyya, Saparya Suresh

Abstract:

The Correlation Structure associated with a portfolio is subjected to vary across time. Studying the structural breaks in the time-dependent Correlation matrix associated with a collection had been a subject of interest for a better understanding of the market movements, portfolio selection, etc. The current paper proposes a methodology for testing the change in the time-dependent correlation structure of a portfolio in the high dimensional data using the techniques of generalized inverse, singular valued decomposition and multivariate distribution theory which has not been addressed so far. The asymptotic properties of the proposed test are derived. Also, the performance and the validity of the method is tested on a real data set. The proposed test performs well for detecting the change in the dependence of global markets in the context of high dimensional data.

Keywords: correlation structure, high dimensional data, multivariate distribution theory, singular valued decomposition

Procedia PDF Downloads 104

Authors: Sneha Sadana

Abstract:

Human beings are unique and so are their reactions towards varied stimuli. This study focuses on the impact personality has on how one deals with stressful situations. It can be intriguing to know how big of an impact our personality has on the way we react and how it is wired in us to respond to things in a particular manner all because of our personality and the traits which make us who we are. The study was done on 150 college going students, 75 males and 75 females mainly from Ahmedabad, India pursuing a variety of different streams and subjects. The questionnaire consists of two standardized questionnaires which measure stress and personality. The Student Stress Scale by Manju Agarwal evaluates stress of subjects and the big five personality locator by Norman.
The findings showed that there exists a positive relationship between stress and neuroticism and an inverse relationship between stress and sociability, stress and openness, stress and agreeableness and stress and conscientiousness.
And on doing a further comparative analysis on personality types of the same sample it was found out that females were more agreeable, followed by conscientiousness, sociability, openness, and neuroticism. In males, however, it was observed that males were more agreeable, followed by conscientiousness, neuroticism, sociability, and openness

Keywords: college students, personality, stress, theories of personality

Procedia PDF Downloads 316

Authors: Fouad. Inel, Lakhdar. Khochemane

Abstract:

This article presents a comparative response specification performance between two controllers of three and four cable based robots for various applications. The main objective of this work is: The first is to use the direct and inverse geometric model to study and simulate the end effector position of the robot with three and four cables. A graphical user interface has been implemented in order to visualizing the position of the robot. Secondly, we present the determination of static and dynamic tensions and lengths of cables required to flow different trajectories. At the end, we study the response of our systems in closed loop with a Proportional-Integrated Derivative (PID) and Proportional-Integrated (PD) controllers then this last are compared the results of the same examples using MATLAB/Simulink; we found that the PID method gives the better performance, such as rapidly speed response, settling time, compared to PD controller.

Keywords: parallel cable-based robots, geometric modeling, dynamic modeling, graphical user interface, open loop, PID/PD controllers

Procedia PDF Downloads 426

Authors: Strahinja Kovačević, Sanja Podunavac-Kuzmanović, Lidija Jevrić, Milica Karadžić

Abstract:

The present study is based on the quantitative structure-activity relationship (QSAR) analysis of eighteen compounds with anti-prion activity. The structures and anti-prion activities (expressed in response units, RU%) of the analyzed compounds are taken from CHEMBL database. In the first step of analysis 85 molecular descriptors were calculated and based on them the hierarchical cluster analysis (HCA) and principal component analysis (PCA) were carried out in order to detect potential significant similarities or dissimilarities among the studied compounds. The calculated molecular descriptors were physicochemical, lipophilicity and ADMET (absorption, distribution, metabolism, excretion and toxicity) descriptors. The first stage of the QSAR analysis was simple linear regression modeling. It resulted in one acceptable model that correlates Henry's law constant with RU% units. The obtained 2D-QSAR model was validated by cross-validation as an internal validation method. The validation procedure confirmed the model’s quality and therefore it can be used for prediction of anti-prion activity. The next stage of the analysis of anti-prion activity will include 3D-QSAR and molecular docking approaches in order to select the most promising compounds in treatment of prion diseases. These results are the part of the project No. 114-451-268/2016-02 financially supported by the Provincial Secretariat for Science and Technological Development of AP Vojvodina.

Keywords: anti-prion activity, chemometrics, molecular modeling, QSAR

Procedia PDF Downloads 277

Authors: Yul Y. Nazaruddin, Anas Y. Widiaribowo, Satriyo Nugroho

Abstract:

Boiler is one of the critical unit in a petrochemical plant. Steam produced by the boiler is used for various processes in the plant such as urea and ammonia plant. An alternative method to optimize the boiler combustion system is presented in this paper. Adaptive Neuro-Fuzzy Inference System (ANFIS) approach is applied to model the boiler using real-time operational data collected from a boiler unit of the petrochemical plant. Nonlinear equation obtained is then used to optimize the air to fuel ratio using Genetic Algorithm, resulting an optimal ratio of 15.85. This optimal ratio is then maintained constant by ratio controller designed using inverse dynamics based on ANFIS. As a result, constant value of oxygen content in the flue gas is obtained which indicates more efficient combustion process.

Keywords: ANFIS, boiler, combustion process, genetic algorithm, optimization.

Procedia PDF Downloads 230

Authors: Li Chen, Alex Skvortsov, Chris Norwood

Abstract:

Gas releasing into water can be found in for many industrial situations. This process results in the formation of bubbles and acoustic emission which depends upon the bubble characteristics. If the bubble creation rates (bubble volume flow rate) are of interest, an inverse method has to be used based on the measurement of acoustic emission. However, there will be sound attenuation through the bubbly plume which will influence the measurement and should be taken into consideration in the model. The sound transmission through the bubbly plume depends on the characteristics of the bubbly plume, such as the shape and the bubble distributions. In this study, the bubbly plume shape is modelled using a self-similarity model, which has been normally applied for a single phase buoyant plume. The prediction is compared with the experimental data. It has been found the model can be applied to a buoyant plume of gas-liquid mixture. The influence of the gas flow rate and discharge nozzle size is studied.

Keywords: bubbly plume, buoyant plume, bubble acoustics, self-similarity model

Procedia PDF Downloads 266

Authors: El Andari Chifaa, Bouaziz Rached

Abstract:

The central focus of this paper was to check whether the Okun’s law in Tunisia is valid or not. For this purpose, we have used quarterly time series data during the period 1990Q1-2014Q1. Firstly, we applied the error correction model instead of the difference version of Okun's Law, the Engle-Granger and Johansen test are employed to find out long run association between unemployment, production, and how error correction mechanism (ECM) is used for short run dynamic. Secondly, we used the gap version of Okun’s law where the estimation is done from three band pass filters which are mathematical tools used in macro-economic and especially in business cycles theory. The finding of the study indicates that the inverse relationship between unemployment and output is verified in the short and long term, and the Okun's law holds for the Tunisian economy, but with an Okun’s coefficient lower than required. Therefore, our empirical results have important implications for structural and cyclical policymakers in Tunisia to promote economic growth in a context of lower unemployment growth.

Keywords: Okun’s law, validity, unit root, cointegration, error correction model, bandpass filters

Procedia PDF Downloads 295

Authors: Phuoc Si Nguyen

Abstract:

Frequency transformation with Pascal matrix equations is a method for transforming an electronic filter (analogue or digital) into another filter. The technique is based on frequency transformation in the s-domain, bilinear z-transform with pre-warping frequency, inverse bilinear transformation and a very useful application of the Pascal’s triangle that simplifies computing and enables calculation by hand when transforming from one filter to another. This paper will introduce two methods to transform a filter into a digital filter: frequency transformation from the s-domain into the z-domain; and frequency transformation in the z-domain. Further, two Pascal matrix equations are derived: an analogue to digital filter Pascal matrix equation and a digital to digital filter Pascal matrix equation. These are used to design a desired digital filter from a given filter.

Keywords: frequency transformation, bilinear z-transformation, pre-warping frequency, digital filters, analog filters, pascal’s triangle

Procedia PDF Downloads 525

Authors: Ncoza Dlova, Tivani Mashamba-Thompson

Abstract:

Garcinia livingstonei (Clusiaceae) extracts, morelloflavone- 7″- sulphate and sargaol were shown to be effective against hyper-pigmentation through inhibition of tyrosinase enzyme, in vitro . The aim of this study is to elucidate the structural mechanism through which morelloflavone- 7″- sulphate and sargaol binds human tyrosinase. Implementing a homology model to construct a tyrosinase model using the crystal structure of a functional unit from Octopus hemocyanin (PDB: 1JS8) as a reference template enabled us to create a human tyrosinase model. Molecular dynamics and binding free energy calculations were optimized to enable molecular dynamics simulation of the copper dependent inhibitors. Results show the importance of the hydrogen bond formation morelloflavone- 7″- sulphate and sargaol between compound and active site residues. Both complexes demonstrated the metallic coordination between compound and arginine residue as well as copper ions within the active site. The comprehensive molecular insight gained from this study should be vital in understanding the binding mechanism morelloflavone- 7″- sulphate and sargaol. Moreover, these results will assist in the design of novel of metal ion dependent enzyme inhibitors as potential anti-hyper-pigmentation disorder therapies.

Keywords: hyper-pigmentation disorders, dyschromia African skin, morelloflavone- 7″- sulphate, sagoal

Procedia PDF Downloads 381

Authors: T. Godwin

Abstract:

The design of a supply chain always entails the trade-off between responsiveness and efficiency. The launch of e-commerce has not only changed the way of shopping but also altered the supply chain design while trading off efficiency with responsiveness. A concept called ‘virtual responsiveness’ is introduced in the context of e-commerce supply chain. A simulation model is developed to compare actual responsiveness and virtual responsiveness to the customer in an e-commerce supply chain. The simulation is restricted to the movement of goods from the e-tailer to the customer. Customer demand follows a statistical distribution and is generated using inverse transformation technique. The two responsiveness schemes of the supply chain are compared in terms of the minimum number of inventory required at the e-tailer to fulfill the orders. Computational results show the savings achieved through virtual responsiveness. The insights gained from this study could be used to redesign e-commerce supply chain by incorporating virtual responsiveness. A part of the achieved cost savings could be passed back to the customer, thereby making the supply chain both effective and competitive.

Keywords: e-commerce, simulation modeling, supply chain, virtual responsiveness

Procedia PDF Downloads 324

Authors: M. S. Khurram, S. A. Memon, S. Khan

Abstract:

Bed voidage behavior among different flow regimes for Geldart A, B, and D particles (fluid catalytic cracking catalyst (FCC), particle A and glass beads) of diameter range 57-872 μm, apparent density 1470-3092 kg/m³, and bulk density range 890-1773 kg/m³ were investigated in a gas-solid circulating fluidized bed of 0.1 m-i.d. and 2.56 m-height of plexi-glass. Effects of variables (gas velocity, particle properties, and static bed height) were analyzed on bed voidage. The axial voidage profile showed a typical trend along the riser: a dense bed at the lower part followed by a transition in the splash zone and a lean phase in the freeboard. Bed expansion and dense bed voidage increased with an increase of gas velocity as usual. From experimental results, a generalized model relationship based on inverse fluidization number for dense bed voidage from bubbling to fast fluidization regimes was presented.

Keywords: axial voidage, circulating fluidized bed, splash zone, static bed

Procedia PDF Downloads 264