Search results for: molecular dynamic
Commenced in January 2007
Frequency: Monthly
Edition: International
Paper Count: 2190

Search results for: molecular dynamic

2190 Molecular Dynamics Analysis onI mpact Behaviour of Carbon Nanotubes and Graphene Sheets

Authors: Sajjad Seifoori

Abstract:

Impact behavior of striker on graphene sheet and carbon nanotube is investigated based on molecular dynamics (MD) simulations. A MD simulation is conducted to obtain the maximum dynamic deflections of a square and rectangular single-layered graphene sheets (SLGSs) with various values of side-length and striker parameter. Effect of (i) chirality, (ii) graphene side-length and nanotube length, (iii) striker mass on the maximum dynamic deflections of graphene and nanotube are investigated. The effect of different types of boundary condition on the maximum dynamic deflections is studied for zigzag and armchair SWCNTs with various aspect ratios (Length/Diameter).

Keywords: Impact, molecular dynamic, graphene, nanotube.

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2189 Sorptive Storage of Natural Gas on Molecular Sieves: Dynamic Investigation

Authors: S. Al-Asheh, K. Al-Emadi

Abstract:

In recent years, there have been attempts to store natural gas in adsorptive form. This is called adsorptive natural gas, or ANG. The problem with this technology is the low sorption capacity. The purpose is to achieve compressed natural gas (CNG) capacity of 230 V/V. Further research is required to achieve such target. Several research studies have been performed with this target; through either the modification or development of new sorbents or the optimization of the operation sorption process itself. In this work, storage of methane on molecular sieves 5A and 13X was studied on dry basis, and on wet basis to certain extent. The temperature and the pressure dynamics were investigated. The results indicated that regardless of the charge pressure, the time for the peak temperature during the methane charge process is always the same. This can be used as a characteristic of the adsorbent. The total achieved deliveries using molecular sieves were much lower than that of activated carbons; 53.0 V/V for the case of 13X molecular sieves and 43 V/V for the case of 5A molecular sieves, both at 2oC and 4 MPa (580 psi). Investigation of charge pressure dynamic using wet molecular sieves at 2oC and a mass ratio of 0.5, revealed slowness of the process and unexpected behavior.

Keywords: Methane, Molecular sieves, Adsorption, Delivery, Storage.

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2188 Assessment of Drug Delivery Systems from Molecular Dynamic Perspective

Authors: M. Rahimnejad, B. Vahidi, B. Ebrahimi Hoseinzadeh, F. Yazdian, P. Motamed Fath, R. Jamjah

Abstract:

In this study, we developed and simulated nano-drug delivery systems efficacy in compare to free drug prescription. Computational models can be utilized to accelerate experimental steps and control the experiments high cost. Molecular dynamics simulation (MDS), in particular NAMD was utilized to better understand the anti-cancer drug interaction with cell membrane model. Paclitaxel (PTX) and dipalmitoylphosphatidylcholine (DPPC) were selected for the drug molecule and as a natural phospholipid nanocarrier, respectively. This work focused on two important interaction parameters between molecules in terms of center of mass (COM) and van der Waals interaction energy. Furthermore, we compared the simulation results of the PTX interaction with the cell membrane and the interaction of DPPC as a nanocarrier loaded by the drug with the cell membrane. The molecular dynamic analysis resulted in low energy between the nanocarrier and the cell membrane as well as significant decrease of COM amount in the nanocarrier and the cell membrane system during the interaction. Thus, the drug vehicle showed notably better interaction with the cell membrane in compared to free drug interaction with the cell membrane.

Keywords: Anti-cancer drug, center of Mass, interaction energy, molecular dynamics simulation, nanocarrier.

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2187 Recent Advances on Computational Proteomics

Authors: Sérgio F. Sousa, Nuno M. F. S. A. Cerqueira, Marta A. S. Perez, Irina S. Moreira, António J. M.Ribeiro, Ana R. A. P. Neves, Maria J. Ramos, Pedro A. Fernandes

Abstract:

In this work we report the recent progresses that have been achieved by our group in the last half decade on the field of computational proteomics. Specifically, we discuss the application of Molecular Dynamics Simulations and Electronic Structure Calculations in drug design, in the clarification of the structural and dynamic properties of proteins and enzymes and in the understanding of the catalytic and inhibition mechanism of cancer-related enzymes. A set of examples illustrate the concepts and help to introduce the reader into this important and fast moving field.

Keywords: Enzyme, Molecular Dynamics, Protein, Quantum Mechanics.

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2186 Probability-Based Damage Detection of Structures Using Model Updating with Enhanced Ideal Gas Molecular Movement Algorithm

Authors: M. R. Ghasemi, R. Ghiasi, H. Varaee

Abstract:

Model updating method has received increasing attention in damage detection structures based on measured modal parameters. Therefore, a probability-based damage detection (PBDD) procedure based on a model updating procedure is presented in this paper, in which a one-stage model-based damage identification technique based on the dynamic features of a structure is investigated. The presented framework uses a finite element updating method with a Monte Carlo simulation that considers the uncertainty caused by measurement noise. Enhanced ideal gas molecular movement (EIGMM) is used as the main algorithm for model updating. Ideal gas molecular movement (IGMM) is a multiagent algorithm based on the ideal gas molecular movement. Ideal gas molecules disperse rapidly in different directions and cover all the space inside. This is embedded in the high speed of molecules, collisions between them and with the surrounding barriers. In IGMM algorithm to accomplish the optimal solutions, the initial population of gas molecules is randomly generated and the governing equations related to the velocity of gas molecules and collisions between those are utilized. In this paper, an enhanced version of IGMM, which removes unchanged variables after specified iterations, is developed. The proposed method is implemented on two numerical examples in the field of structural damage detection. The results show that the proposed method can perform well and competitive in PBDD of structures.

Keywords: Enhanced ideal gas molecular movement, ideal gas molecular movement, model updating method, probability-based damage detection, uncertainty quantification.

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2185 Analysis of Dynamic Loads Induced by Spectator Movements in Stadium

Authors: Gee-Cheol Kim, Sang-Hoon Lee, Joo-Won Kang

Abstract:

In the stadium structure, the significant dynamic responses such as resonance or similar behavior can be occurred by spectator rhythmical activities. Thus, accurate analysis and precise investigation of stadium structure that is subjected to dynamic loads are required for practical design and serviceability check of stadium structures. Moreover, it is desirable to measure and analyze the dynamic loads of spectator activities because these dynamic loads can not be easily expressed in numerical formula. In this study, various dynamic loads induced by spectator movements are measured and analyzed. These dynamic loads induced by spectators movement of stadium structure can be classified into the impact load and the periodic load. These dynamic loads can be expressed as Fourier harmonic load. And, these dynamic loads could be applied for the accurate vibration analysis of a stadium structure.

Keywords: stadium structure, spectator rhythmical activities, vibration analysis.

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2184 Movies and Dynamic Mathematical Objects on Trigonometry for Mobile Phones

Authors: Kazuhisa Takagi

Abstract:

This paper is about movies and dynamic objects for mobile phones. Dynamic objects are the software programmed by JavaScript. They consist of geometric figures and work on HTML5-compliant browsers. Mobile phones are very popular among teenagers. They like watching movies and playing games on them. So, mathematics movies and dynamic objects would enhance teaching and learning processes. In the movies, manga characters speak with artificially synchronized voices. They teach trigonometry together with dynamic mathematical objects. Many movies are created. They are Windows Media files or MP4 movies. These movies and dynamic objects are not only used in the classroom but also distributed to students. By watching movies, students can study trigonometry before or after class.

Keywords: Dynamic mathematical object, JavaScript, Google drive, transfer jet.

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2183 The Nematode Fauna Dynamics Peculiarities of Highlands Different Ecosystems (Eastern Georgia)

Authors: E. Tskitishvili, I. Eliava, T. Tskitishvili, N. Bagathuria, L. Zghenti, M. Gigolashvili

Abstract:

There was studied dynamic of the number of nematodes fauna of various ecosystems of Gombori Mountain Ridge that belongs to peak of fauna dynamic. The nature of dynamic is in general similar in all six biotypes and the difference is evident only in total number of nematodes.

Keywords: Nematoda, dynamic, highland, ecosystem

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2182 Molecular Dynamics and Circular Dichroism Studies on Aurein 1.2 and Retro Analog

Authors: Safyeh Soufian, Hoosein Naderi-Manesh, Abdoali Alizadeh, Mohammad Nabi Sarbolouki

Abstract:

Aurein 1.2 is a 13-residue amphipathic peptide with antibacterial and anticancer activity. Aurein1.2 and its retro analog were synthesized to study the activity of the peptides in relation to their structure. The antibacterial test result showed the retro-analog is inactive. The secondary structural analysis by CD spectra indicated that both of the peptides at TFE/Water adopt alpha-helical conformation. MD simulation was performed on aurein 1.2 and retro-analog in water and TFE in order to analyse the factors that are involved in the activity difference between retro and the native peptide. The simulation results are discussed and validated in the light of experimental data from the CD experiment. Both of the peptides showed a relatively similar pattern for their hydrophobicity, hydrophilicity, solvent accessible surfaces, and solvent accessible hydrophobic surfaces. However, they showed different in directions of dipole moment of peptides. Also, Our results further indicate that the reversion of the amino acid sequence affects flexibility .The data also showed that factors causing structural rigidity may decrease the activity. Consequently, our finding suggests that in the case of sequence-reversed peptide strategy, one has to pay attention to the role of amino acid sequence order in making flexibility and role of dipole moment direction in peptide activity. KeywordsAntimicrobial peptides, retro, molecular dynamic, circular dichroism.

Keywords: Antimicrobial peptides, retro, molecular dynamic, circular dichroism.

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2181 Catalytic Aquathermolysis of Egyptian Heavy Crude Oil

Authors: S. Desouky, A. Al sabagh , M. Betiha, A. Badawi, A. Ghanem, S. Khalil

Abstract:

Two Amphiphilic catalysts, iron (III) dodecylbenzene sulfonate and nickel (II) dodecylbenzene sulfonate, were synthesized and used in the catalytic aquathermolysis of heavy crude oil to reduce its viscosity. The prepared catalysts exhibited good performance in the aquathermolysis and the viscosity is reduced by ~ 78.9 % for Egyptian heavy crude oil. The chemical and physical properties of heavy oil both before and after reaction were investigated by FT-IR, dynamic viscosity, molecular weight and SARA analysis. The results indicated that the content of resin, asphaltene, average molecular weight and sulfur content of heavy oil is reduced after the catalytic aquathermolysis.

Keywords: Amphiphilic catalyst, Aquathermolysis, Heavy oil, Viscosity reduction.

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2180 Identifying Unknown Dynamic Forces Applied on Two Dimensional Frames

Authors: H. Katkhuda

Abstract:

A time domain approach is used in this paper to identify unknown dynamic forces applied on two dimensional frames using the measured dynamic structural responses for a sub-structure in the two dimensional frame. In this paper a sub-structure finite element model with short length of measurement from only three or four accelerometers is required, and an iterative least-square algorithm is used to identify the unknown dynamic force applied on the structure. Validity of the method is demonstrated with numerical examples using noise-free and noise-contaminated structural responses. Both harmonic and impulsive forces are studied. The results show that the proposed approach can identify unknown dynamic forces within very limited iterations with high accuracy and shows its robustness even noise- polluted dynamic response measurements are utilized.

Keywords: Dynamic Force Identification, Dynamic Responses, Sub-structure and Time Domain.

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2179 Dynamic Amplification Factors of Some City Bridges

Authors: I. Paeglite, A. Paeglitis

Abstract:

Paper presents a study about dynamic effects obtained from the dynamic load testing of the city highway bridges in Latvia carried out from 2005 to 2012. 9 prestressed concrete bridges and 4 composite bridges were considered. 11 of 13 bridges were designed according to the Eurocodes but two according to the previous structural codes used in Latvia (SNIP 2.05.03-84). The dynamic properties of the bridges were obtained by heavy vehicle passing the bridge roadway with different driving speeds and with or without even pavement. The obtained values of the Dynamic amplification factor (DAF) and the bridge natural frequency were analyzed and compared to the values of built-in traffic load models provided in Eurocode 1. The actual DAF values for even bridge pavement in the most cases are smaller than the value adopted in Eurocode 1. Vehicle speed for uneven pavements significantly influence Dynamic amplification factor values.

Keywords: Bridge, dynamic effects, load testing, dynamic amplification factor.

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2178 Combining Ant Colony Optimization and Dynamic Programming for Solving a Dynamic Facility Layout Problem

Authors: A. Udomsakdigool, S. Bangsaranthip

Abstract:

This paper presents an algorithm which combining ant colony optimization in the dynamic programming for solving a dynamic facility layout problem. The problem is separated into 2 phases, static and dynamic phase. In static phase, ant colony optimization is used to find the best ranked of layouts for each period. Then the dynamic programming (DP) procedure is performed in the dynamic phase to evaluate the layout set during multi-period planning horizon. The proposed algorithm is tested over many problems with size ranging from 9 to 49 departments, 2 and 4 periods. The experimental results show that the proposed method is an alternative way for the plant layout designer to determine the layouts during multi-period planning horizon.

Keywords: Ant colony optimization, Dynamicprogramming, Dynamic facility layout planning, Metaheuristic

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2177 Molecular Dynamics Simulation of the Effect of the Solid Gas Interface Nanolayer on Enhanced Thermal Conductivity of Copper-CO2 Nanofluid

Authors: Zeeshan Ahmed, Ajinkya Sarode, Pratik Basarkar, Atul Bhargav, Debjyoti Banerjee

Abstract:

The use of CO2 in oil recovery and in CO2 capture and storage is gaining traction in recent years. These applications involve heat transfer between CO2 and the base fluid, and hence, there arises a need to improve the thermal conductivity of CO2 to increase the process efficiency and reduce cost. One way to improve the thermal conductivity is through nanoparticle addition in the base fluid. The nanofluid model in this study consisted of copper (Cu) nanoparticles in varying concentrations with CO2 as a base fluid. No experimental data are available on thermal conductivity of CO2 based nanofluid. Molecular dynamics (MD) simulations are an increasingly adopted tool to perform preliminary assessments of nanoparticle (NP) fluid interactions. In this study, the effect of the formation of a nanolayer (or molecular layering) at the gas-solid interface on thermal conductivity is investigated using equilibrium MD simulations by varying NP diameter and keeping the volume fraction (1.413%) of nanofluid constant to check the diameter effect of NP on the nanolayer and thermal conductivity. A dense semi-solid fluid layer was seen to be formed at the NP-gas interface, and the thickness increases with increase in particle diameter, which also moves with the NP Brownian motion. Density distribution has been done to see the effect of nanolayer, and its thickness around the NP. These findings are extremely beneficial, especially to industries employed in oil recovery as increased thermal conductivity of CO2 will lead to enhanced oil recovery and thermal energy storage.

Keywords: Copper-CO2 nanofluid, molecular interfacial layer, thermal conductivity, molecular dynamic simulation.

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2176 Dynamic Load Modeling for KHUZESTAN Power System Voltage Stability Studies

Authors: M. Sedighizadeh, A. Rezazadeh

Abstract:

Based on the component approach, three kinds of dynamic load models, including a single –motor model, a two-motor model and composite load model have been developed for the stability studies of Khuzestan power system. The study results are presented in this paper. Voltage instability is a dynamic phenomenon and therefore requires dynamic representation of the power system components. Industrial loads contain a large fraction of induction machines. Several models of different complexity are available for the description investigations. This study evaluates the dynamic performances of several dynamic load models in combination with the dynamics of a load changing transformer. Case study is steel industrial substation in Khuzestan power systems.

Keywords: Dynamic load, modeling, Voltage Stability.

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2175 Effect of Plasticizer Additives on the Mechanical Properties of Cement Composite – A Molecular Dynamics Analysis

Authors: R. Mohan, V. Jadhav, A. Ahmed, J. Rivas, A. Kelkar

Abstract:

Cementitious materials are an excellent example of a composite material with complex hierarchical features and random features that range from nanometer (nm) to millimeter (mm) scale. Multi-scale modeling of complex material systems requires starting from fundamental building blocks to capture the scale relevant features through associated computational models. In this paper, molecular dynamics (MD) modeling is employed to predict the effect of plasticizer additive on the mechanical properties of key hydrated cement constituent calcium-silicate-hydrate (CSH) at the molecular, nanometer scale level. Due to complexity, still unknown molecular configuration of CSH, a representative configuration widely accepted in the field of mineral Jennite is employed. The effectiveness of the Molecular Dynamics modeling to understand the predictive influence of material chemistry changes based on molecular / nanoscale models is demonstrated.

Keywords: Cement composite, Mechanical Properties, Molecular Dynamics, Plasticizer additives.

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2174 Molecular Dynamic Simulation and Receptor-based Pharmacophore Modeling on Human Renin for Discovery of Novel Inhibitors

Authors: Chanin Park, Sundarapandian Thangapandian, Yuno Lee, Minky Son, Shalini John, Young-sik Sohn, Keun Woo Lee

Abstract:

Hypertension is characterized with stress on the heart and blood vessels thus increasing the risk of heart attack and renal diseases. The Renin angiotensin system (RAS) plays a major role in blood pressure control. Renin is the enzyme that controls the RAS at the rate-limiting step. Our aim is to develop new drug-like leads which can inhibit renin and thereby emerge as therapeutics for hypertension. To achieve this, molecular dynamics (MD) simulation and receptor-based pharmacophore modeling were implemented, and three rennin-inhibitor complex structures were selected based on IC50 value and scaffolds of inhibitors. Three pharmacophore models were generated considering conformations induced by inhibitor. The compounds mapped to these models were selected and subjected to drug-like screening. The identified hits were docked into the active site of renin. Finally, hit1 satisfying the binding mode and interaction energy was selected as possible lead candidate to be used in novel renin inhibitors.

Keywords: Renin inhibitor, Molecular dynamics simulation, Structure-based pharmacophore modeling

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2173 Dynamic Stall Vortex Formation of OA-209 Airfoil at Low Reynolds Number

Authors: Aung Myo Thu, Sang Eon Jeon, Yung Hwan Byun, Soo Hyung Park

Abstract:

The unsteady flow field around oscillating OA-209 airfoil at a Reynolds number of 3.5×105 were investigated. Three different reduced frequencies were tested in order to see how it affects the hysteresis loop of an airfoil. At a reduced frequency of 0.05 the deep dynamic stall phenomenon was observed. Lift overshooting was observed as a result of dynamic stall vortex (DSV) shedding. Further investigation was carried out to find out the cause of DSV formation and shedding over airfoil. Particle image velocimetry (PIV) and CFD tools were used and it was found out that dynamic stall separation (DSS), which is separated from leading edge separation (LES) and trailing edge separation (TES), triggered the dynamic stall vortex (DSV).

Keywords: Airfoil Flow, CFD, PIV, Dynamic Stall, Flow Separation.

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2172 A Review on Enhanced Dynamic Clustering in WSN

Authors: M. Sangeetha, A. Sabari, K. Elakkiya

Abstract:

Recent advancement in wireless internetworking has presented a number of dynamic routing protocols based on sensor networks. At present, a number of revisions are made based on their energy efficiency, lifetime and mobility. However, to the best of our knowledge no extensive survey of this special type has been prepared. At present, review is needed in this area where cluster-based structures for dynamic wireless networks are to be discussed. In this paper, we examine and compare several aspects and characteristics of some extensively explored hierarchical dynamic clustering protocols in wireless sensor networks. This document also presents a discussion on the future research topics and the challenges of dynamic hierarchical clustering in wireless sensor networks.

Keywords: Dynamic cluster, Hierarchical clustering, Wireless sensor networks.

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2171 Financial Analysis Analogies for Software Risk

Authors: Masood Uzzafer

Abstract:

A dynamic software risk assessment model is presented. Analogies between dynamic financial analysis and software risk assessment models are established and based on these analogies it suggested that dynamic risk model for software projects is the way to move forward for the risk assessment of software project. It is shown how software risk assessment change during different phases of a software project and hence requires a dynamic risk assessment model to capture these variations. Further evolution of dynamic financial analysis models is discussed and mapped to the evolution of software risk assessment models.

Keywords: Software Risk Assessment, Software ProjectManagement, Software Cost, Dynamic Modeling.

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2170 Inverse Matrix in the Theory of Dynamic Systems

Authors: R. Masarova, M. Juhas, B. Juhasova, Z. Sutova

Abstract:

In dynamic system theory a mathematical model is often used to describe their properties. In order to find a transfer matrix of a dynamic system we need to calculate an inverse matrix. The paper contains the fusion of the classical theory and the procedures used in the theory of automated control for calculating the inverse matrix. The final part of the paper models the given problem by the Matlab.

Keywords: Dynamic system, transfer matrix, inverse matrix, modeling.

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2169 Dynamics of Phytoplankton Blooms in the Baltic Sea – Numerical Simulations

Authors: L. Dzierzbicka-Głowacka, M. Janecki

Abstract:

Dynamic of phytoplankton blooms in the Baltic Sea has been analyzed applying the numerical ecosystem model 3D CEMBS. The model consists of the hydrodynamic model (POP, version 2.1) and the ice model (CICE, version 4.0), which are imposed by the atmospheric data model (DATM7). The 3D model has an ecosystem module, activated in 2012 in the operational mode. The ecosystem model consists of 11 main variables: biomass of small-size phytoplankton and large-size phytoplankton and cyanobacteria, zooplankton biomass, dissolved and molecular detritus, dissolved oxygen concentration, as well as concentrations of nutrients, including: nitrates, ammonia, phosphates and silicates. The 3D-CEMBS model is an effective tool for solving problems related to phytoplankton blooms dynamic in the Baltic Sea

Keywords: Ecosystem model, phytoplankton, Baltic Sea

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2168 Adaptive Dynamic Time Warping for Variable Structure Pattern Recognition

Authors: S. V. Yendiyarov

Abstract:

Pattern discovery from time series is of fundamental importance. Particularly, when information about the structure of a pattern is not complete, an algorithm to discover specific patterns or shapes automatically from the time series data is necessary. The dynamic time warping is a technique that allows local flexibility in aligning time series. Because of this, it is widely used in many fields such as science, medicine, industry, finance and others. However, a major problem of the dynamic time warping is that it is not able to work with structural changes of a pattern. This problem arises when the structure is influenced by noise, which is a common thing in practice for almost every application. This paper addresses this problem by means of developing a novel technique called adaptive dynamic time warping.

Keywords: Pattern recognition, optimal control, quadratic programming, dynamic programming, dynamic time warping, sintering control.

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2167 Static and Dynamic Complexity Analysis of Software Metrics

Authors: Kamaljit Kaur, Kirti Minhas, Neha Mehan, Namita Kakkar

Abstract:

Software complexity metrics are used to predict critical information about reliability and maintainability of software systems. Object oriented software development requires a different approach to software complexity metrics. Object Oriented Software Metrics can be broadly classified into static and dynamic metrics. Static Metrics give information at the code level whereas dynamic metrics provide information on the actual runtime. In this paper we will discuss the various complexity metrics, and the comparison between static and dynamic complexity.

Keywords: Static Complexity, Dynamic Complexity, Halstead Metric, Mc Cabe's Metric.

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2166 All Proteins Have a Basic Molecular Formula

Authors: Homa Torabizadeh

Abstract:

This study proposes a basic molecular formula for all proteins. A total of 10,739 proteins belonging to 9 different protein groups classified on the basis of their functions were selected randomly. They included enzymes, storage proteins, hormones, signalling proteins, structural proteins, transport proteins, immunoglobulins or antibodies, motor proteins and receptor proteins. After obtaining the protein molecular formula using the ProtParam tool, the H/C, N/C, O/C, and S/C ratios were determined for each randomly selected sample. In this case, H, N, O, and S coefficients were specified per carbon atom. Surprisingly, the results demonstrated that H, N, O, and S coefficients for all 10,739 proteins are similar and highly correlated. This study demonstrates that despite differences in the structure and function, all known proteins have a similar basic molecular formula CnH1.58 ± 0.015nN0.28 ± 0.005nO0.30 ± 0.007nS0.01 ± 0.002n. The total correlation between all coefficients was found to be 0.9999.

Keywords: Protein molecular formula, Basic unit formula, Protparam tool.

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2165 Molecular Electronic Devices based on Carotenoid Derivatives

Authors: Vicente F. P. Aleixo, Augusto C. F. Saraiva, Jordan Del Nero

Abstract:

The production of devices in nanoscale with specific molecular rectifying function is one of the most significant goals in state-of-art technology. In this work we show by ab initio quantum mechanics calculations coupled with non-equilibrium Green function, the design of an organic two-terminal device. These molecular structures have molecular source and drain with several bridge length (from five up to 11 double bonds). Our results are consistent with significant features as a molecular rectifier and can be raised up as: (a) it can be used as bi-directional symmetrical rectifier; (b) two devices integrated in one (FET with one operational region, and Thyristor thiristor); (c) Inherent stability due small intrinsic capacitance under forward/reverse bias. We utilize a scheme for the transport mechanism based on previous properties of ¤Ç bonds type that can be successfully utilized to construct organic nanodevices.

Keywords: ab initio, Carotenoid, Charge Transfer, Nanodevice

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2164 Potentials and Influencing Factors of Dynamic Pricing in Business: Empirical Insights of European Experts

Authors: Christopher Reichstein, Ralf-Christian Härting, Martina Häußler

Abstract:

With a continuously increasing speed of information exchange on the World Wide Web, retailers in the E-Commerce sector are faced with immense possibilities regarding different online purchase processes like dynamic price settings. By use of Dynamic Pricing, retailers are able to set short time price changes in order to optimize producer surplus. The empirical research illustrates the basics of Dynamic Pricing and identifies six influencing factors of Dynamic Pricing. The results of a structural equation modeling approach show five main drivers increasing the potential of dynamic price settings in the E-Commerce. Influencing factors are the knowledge of customers’ individual willingness to pay, rising sales, the possibility of customization, the data volume and the information about competitors’ pricing strategy.

Keywords: E-commerce, empirical research, experts, Dynamic Pricing (DP), influencing factors, potentials.

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2163 An Online Mastery Learning Method Based On a Dynamic Formative Evaluation

Authors: Jeongim Kang, Moon Hee Kim, Seong Baeg Kim

Abstract:

This paper proposes a novel e-learning model that is  based on a dynamic formative evaluation. On evaluating the existing  format of e-learning, conditions regarding repetitive learning to  achieve mastery, causes issues for learners to lose tension and become  neglectful of learning. The dynamic formative evaluation proposed is  able to supplement limitation of the existing approaches. Since a  repetitive learning method does not provide a perfect feedback, this  paper puts an emphasis on the dynamic formative evaluation that is  able to maximize learning achievement. Through the dynamic  formative evaluation, the instructor is able to refer to the evaluation  result when making an estimation about the learner. To show the flow  chart of learning, based on the dynamic formative evaluation, the  model proves its effectiveness and validity.

 

Keywords: Online learning, dynamic formative evaluation, mastery learning, repetitive learning method, learning achievement.

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2162 Molecular and Electronic Structure of Chromium (III) Cyclopentadienyl Complexes

Authors: Salem El-tohami Ashoor

Abstract:

Here, we have shown the reaction of [Cr(ArN(CH2)3NAr)2Cl2] (1) where (Ar = 2,6-Pri 2C6H3) and in presence of NaCp (2) (Cp= C5H5 = cyclopentadien), with a center coordination η5 interaction between Cp as co-ligand and chromium metal center, for optimization we used density functional theory (DFT), under methods, explicitly including electrons correlations, for the final calculations as MB3LYP (Becke) (Lee–Yang–Parr) level of theory we used to obtain more exact results. This complex was calculated as electronic energy for molecular system, because the calculation accounting all electrons correlations interactions. The optimised of [Cr(ArN(CH2)3NAr)2(η5-Cp)] (Ar = 2,6-Pri2C6H3 and Cp = C5H5) was found to be thermally stable. By using Dewar-Chatt-Duncanson model, as a basis of the molecular orbital (MO) analysis and showed the highest occupied molecular orbital (HOMO) and lowest occupied molecular orbital LUMO.

Keywords: Chromium (III) cyclopentadienyl complexes, DFT, MO, HOMO, LUMO.

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2161 Very High Speed Data Driven Dynamic NAND Gate at 22nm High K Metal Gate Strained Silicon Technology Node

Authors: Shobha Sharma, Amita Dev

Abstract:

Data driven dynamic logic is the high speed dynamic circuit with low area. The clock of the dynamic circuit is removed and data drives the circuit instead of clock for precharging purpose. This data driven dynamic nand gate is given static forward substrate biasing of Vsupply/2 as well as the substrate bias is connected to the input data, resulting in dynamic substrate bias. The dynamic substrate bias gives the shortest propagation delay with a penalty on the power dissipation. Propagation delay is reduced by 77.8% compared to the normal reverse substrate bias Data driven dynamic nand. Also dynamic substrate biased D3nand’s propagation delay is reduced by 31.26% compared to data driven dynamic nand gate with static forward substrate biasing of Vdd/2. This data driven dynamic nand gate with dynamic body biasing gives us the highest speed with no area penalty and finds its applications where power penalty is acceptable. Also combination of Dynamic and static Forward body bias can be used with reduced propagation delay compared to static forward biased circuit and with comparable increase in an average power. The simulations were done on hspice simulator with 22nm High-k metal gate strained Si technology HP models of Arizona State University, USA.

Keywords: Data driven nand gate, dynamic substrate biasing, nand gate, static substrate biasing.

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