Search results for: excited state dynamics

Authors: Weikang Gong, Chunhua Li

Abstract:

Dynamics plays an essential role in function exertion of proteins. Elastic network model (ENM), a harmonic potential-based and cost-effective computational method, is a valuable and efficient tool for characterizing the intrinsic dynamical properties encoded in biomacromolecule structures and has been widely used to detect the large-amplitude collective motions of proteins. Gaussian network model (GNM) and anisotropic network model (ANM) are the two often-used ENM models. In recent years, many ENM variants have been proposed. Here, we propose a small but effective modification (denoted as modified mENM) to the multiscale ENM (mENM) where fitting weights of Kirchhoff/Hessian matrixes with the least square method (LSM) is modified since it neglects the details of pairwise interactions. Then we perform its comparisons with the original mENM, traditional ENM, and parameter-free ENM (pfENM) on reproducing dynamical properties for the six representative proteins whose molecular dynamics (MD) trajectories are available in http://mmb.pcb.ub.es/MoDEL/. In the results, for B-factor prediction, mENM achieves the best performance among the four ENM models. Additionally, it is noted that with the weights of the multiscale Kirchhoff/Hessian matrixes modified, interestingly, the modified mGNM/mANM still has a much better performance than the corresponding traditional ENM and pfENM models. As to dynamical cross-correlation map (DCCM) calculation, taking the data obtained from MD trajectories as the standard, mENM performs the worst while the results produced by the modified mENM and pfENM models are close to those from MD trajectories with the latter a little better than the former. Generally, ANMs perform better than the corresponding GNMs except for the mENM. Thus, pfANM and the modified mANM, especially the former, have an excellent performance in dynamical cross-correlation calculation. Compared with GNMs (except for mGNM), the corresponding ANMs can capture quite a number of positive correlations for the residue pairs nearly largest distances apart, which is maybe due to the anisotropy consideration in ANMs. Furtherly, encouragingly the modified mANM displays the best performance in capturing the functional motional modes, followed by pfANM and traditional ANM models, while mANM fails in all the cases. This suggests that the consideration of long-range interactions is critical for ANM models to produce protein functional motions. Based on the analyses, the modified mENM is a promising method in capturing multiple dynamical characteristics encoded in protein structures. This work is helpful for strengthening the understanding of the elastic network model and provides a valuable guide for researchers to utilize the model to explore protein dynamics.

Keywords: elastic network model, ENM, multiscale ENM, molecular dynamics, parameter-free ENM, protein structure

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Authors: Said Belaaouad

Abstract:

This study aimed to explore the quantitative structure-activity relationship (QSAR) of 1,2,4-Triazine-3(2H)-one derivative as a potential anticancer agent against breast cancer. The electronic descriptors were obtained using the Density Functional Theory (DFT) method, and a multiple linear regression techniques was employed to construct the QSAR model. The model exhibited favorable statistical parameters, including R2=0.849, R2adj=0.656, MSE=0.056, R2test=0.710, and Q2cv=0.542, indicating its reliability. Among the descriptors analyzed, absolute electronegativity (χ), total energy (TE), number of hydrogen bond donors (NHD), water solubility (LogS), and shape coefficient (I) were identified as influential factors. Furthermore, leveraging the validated QSAR model, new derivatives of 1,2,4-Triazine-3(2H)-one were designed, and their activity and pharmacokinetic properties were estimated. Subsequently, molecular docking (MD) and molecular dynamics (MD) simulations were employed to assess the binding affinity of the designed molecules. The Tubulin colchicine binding site, which plays a crucial role in cancer treatment, was chosen as the target protein. Through the simulation trajectory spanning 100 ns, the binding affinity was calculated using the MMPBSA script. As a result, fourteen novel Tubulin-colchicine inhibitors with promising pharmacokinetic characteristics were identified. Overall, this study provides valuable insights into the QSAR of 1,2,4-Triazine-3(2H)-one derivative as potential anticancer agent, along with the design of new compounds and their assessment through molecular docking and dynamics simulations targeting the Tubulin-colchicine binding site.

Keywords: QSAR, molecular docking, ADMET, 1, 2, 4-triazin-3(2H)-ones, breast cancer, anticancer, molecular dynamic simulations, MMPBSA calculation

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Authors: Ali Ocholi

Abstract:

The study was conducted to analyze the impact of agro-allied industries on rural dwellers in Benue state, Nigeria. Stratified random sampling technique was used to select the respondents for the study. Primary data were collected through the use of structured questionnaires administered on 366 respondents from the selected communities; the data were analyzed using both descriptive and inferential statistics. The result of Mann-Whitney (U) statistics showed that water availability (14350) and good road network (15082.00) were the only social impact derived from the industries by the rural dwellers. The study recommended that right and proper policies and programmes should be put in place by the government to mandate all private and public agro-allied industries to embark on projects that would be in favour of the rural dwellers where the agro-allied industries are situated.

Keywords: agriculture, agro-allied industry, rural dwellers, Benue state

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Authors: M. Bruzza, M. Tupia, F. Rodríguez

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As part of the regulatory compliance process and the streamlining of public administration, the Peruvian government has implemented the National E-Government Plan in all state institutions with the aim of providing citizens with solid services based on the use of Information and Communications Technologies (ICT). As part of the regulations, the requisites to be met by public institutions have been submitted. However, the lack of an implementation model was detected, one that can serve as a guide to such institutions in order to materialize the organizational and technological structures needed, which allow them to provide the required digital services. This paper develops an implementation model of electronic government (e-government) for Peru’s state institutions, in compliance with current regulations based on a COBIT 5.0 framework. Furthermore, the paper introduces phase 1 of this model: business and IT goals, the goals cascade and the future model of processes.

Keywords: e-government, u-government, COBIT, implementation model

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Authors: Phanindra Prasad Thummala, Umran Tezcan Un

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In this study, hydrodynamics analysis of two batch type electrocoagulation stirred tank reactors, used for the electrocoagulation treatment of Cr(VI) wastewater, was carried using computational fluid dynamics (CFD). The aim of the study was to evaluate the impact of mixing characteristics on overall performance of electrocoagulation reactor. The CFD simulations were performed using ANSYS FLUENT 14.4 software. The mixing performance of each reactor was evaluated by numerically modelling tracer dispersion in each reactor configuration. The uniformity in tracer dispersion was assumed when 90% of the ratio of the maximum to minimum concentration of the tracer was realized. In parallel, experimental evaluation of both the electrocoagulation reactors for removal of Cr(VI) from wastewater was also carried out. The results of CFD and experimental analysis clearly show that the reactor which can give higher uniformity in lesser time, will perform better as an electrocoagulation reactor for removal of Cr(VI) from wastewater.

Keywords: CFD, stirred tank reactors, electrocoagulation, Cr(VI) wastewater

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Authors: Jorge A. Schiavon

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This article analyzes the international relations of sub-State governments (IRSSG) in Mexico. It aims to answer five questions: 1) What explains the recent and dramatic increase in their international activities? 2) What is the impact of federalism on the foreign affairs of the federal units? 3) What are the levels or degrees of IRSSG and how have they changed over the last years? 4) How do Mexican federal units institutionalize their international activities? 5) What are the perceptions and capacities of the federal units in their internationalization process? The first section argues that the growth in the IRSSG is generated by growing interdependence and globalization in the international system, and democratization, decentralization and structural reform in the national arena. The second section sustains that the renewed Mexican federalism has generated the incentives for SSG to participate more intensively in international affairs. The third section defends that there is a wide variation in their degree of international participation, which is measured in three moments in time (2004 2009 and 2014), and explains how this activity has changed in the last decade. The fourth section studies the institutionalization of the IRSSG in Mexico through the analysis of Inter-Institutional Agreements (IIA). Finally, the last section concentrates in explaining the perceptions and capacities of Mexican sub-State governments to conduct international relations.

Keywords: federalism, foreign policy, international relations of sub-state governments, paradiplomacy, Mexico

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Authors: Aamir Shahzad, Mao-Gang He

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Currently, dusty plasmas motivated the researchers' widespread interest. Since the last two decades, substantial efforts have been made by the scientific and technological community to investigate the transport properties and their nonlinear behavior of three-dimensional and two-dimensional nonideal complex (dusty plasma) liquids (NICDPLs). Different calculations have been made to sustain and utilize strongly coupled NICDPLs because of their remarkable scientific and industrial applications. Understanding of the thermophysical properties of complex liquids under various conditions is of practical interest in the field of science and technology. The determination of thermal conductivity is also a demanding question for thermophysical researchers, due to some reasons; very few results are offered for this significant property. Lack of information of the thermal conductivity of dense and complex liquids at different parameters related to the industrial developments is a major barrier to quantitative knowledge of the heat flux flow from one medium to another medium or surface. The exact numerical investigation of transport properties of complex liquids is a fundamental research task in the field of thermophysics, as various transport data are closely related with the setup and confirmation of equations of state. A reliable knowledge of transport data is also important for an optimized design of processes and apparatus in various engineering and science fields (thermoelectric devices), and, in particular, the provision of precise data for the parameters of heat, mass, and momentum transport is required. One of the promising computational techniques, the homogenous nonequilibrium molecular dynamics (HNEMD) simulation, is over viewed with a special importance on the application to transport problems of complex liquids. This proposed work is particularly motivated by the FIRST TIME to modify the problem of heat conduction equations leads to polynomial velocity and temperature profiles algorithm for the investigation of transport properties with their nonlinear behaviors in the NICDPLs. The aim of proposed work is to implement a NEMDS algorithm (Poiseuille flow) and to delve the understanding of thermal conductivity behaviors in Yukawa liquids. The Yukawa system is equilibrated through the Gaussian thermostat in order to maintain the constant system temperature (canonical ensemble ≡ NVT)). The output steps will be developed between 3.0×105/ωp and 1.5×105/ωp simulation time steps for the computation of λ data. The HNEMD algorithm shows that the thermal conductivity is dependent on plasma parameters and the minimum value of lmin shifts toward higher G with an increase in k, as expected. New investigations give more reliable simulated data for the plasma conductivity than earlier known simulation data and generally the plasma λ0 by 2%-20%, depending on Γ and κ. It has been shown that the obtained results at normalized force field are in satisfactory agreement with various earlier simulation results. This algorithm shows that the new technique provides more accurate results with fast convergence and small size effects over a wide range of plasma states.

Keywords: molecular dynamics simulation, thermal conductivity, nonideal complex plasma, Poiseuille flow

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Authors: Tomoaki Hashimoto

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Recently, feedback control systems using random dither quantizers have been proposed for linear discrete-time systems. However, the constraints imposed on state and control variables have not yet been taken into account for the design of feedback control systems with random dither quantization. Model predictive control is a kind of optimal feedback control in which control performance over a finite future is optimized with a performance index that has a moving initial and terminal time. An important advantage of model predictive control is its ability to handle constraints imposed on state and control variables. Based on the model predictive control approach, the objective of this paper is to present a control method that satisfies probabilistic state constraints for linear discrete-time feedback control systems with random dither quantization. In other words, this paper provides a method for solving the optimal control problems subject to probabilistic state constraints for linear discrete-time feedback control systems with random dither quantization.

Keywords: optimal control, stochastic systems, random dither, quantization

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Authors: Merouane Salhi, Toufik Zebbiche, Omar Abada

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When the stagnation pressure of perfect gas increases, the specific heat and their ratio do not remain constant anymore and start to vary with this pressure. The gas does not remain perfect. Its state equation change and it becomes a real gas. In this case, the effects of molecular size and inter molecular attraction forces intervene to correct the state equation. The aim of this work is to show and discuss the effect of stagnation pressure on supersonic thermo dynamical, physical and geometrical flow parameters, to find a general case for real gas. With the assumptions that Berthelot’s state equation accounts for molecular size and inter molecular force effects, expressions are developed for analyzing supersonic flow for thermally and calorically imperfect gas lower than the dissociation molecules threshold. The designs parameters for supersonic nozzle like thrust coefficient depend directly on stagnation parameters of the combustion chamber. The application is for air. A computation of error is made in this case to give a limit of perfect gas model compared to real gas model.

Keywords: supersonic flow, real gas model, Berthelot’s state equation, Simpson’s method, condensation function, stagnation pressure

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Authors: U. Farooq, A. Samson, V. Thangadurai, R. Edwards

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In recent years, an impressive research has been conducted to introduce the solid-state electrolytes for the future energy storage devices like Li-ion batteries more specifically. In this work we tried to prepare a ceramic electrolyte (Li6.5 La2.5 Ba0.5 Nb Zr O12(LLBNZO)) and sintered the pallets of as-prepared material at elevated temperature like 1050, 1100, 1150 and 1200 °C. The objective to carry out this research was to observe the effect of temperature on porosity, density and transport properties of materials. Preliminary results suggest that the material sintered at higher temperature could show enhanced performance in terms of fast ionic transport. This enhancement in performance can be attributed to low porosity of materials which is result of high temperature sintering.

Keywords: solid state battery, electrolyte, garnet structures, Li-ion battery

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Authors: Hosein Falahaty, Hitoshi Gotoh, Abbas Khayyer

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Performance of a Hamiltonian based particle method in simulation of nonlinear structural dynamics is subjected to investigation in terms of stability and accuracy. The governing equation of motion is derived based on Hamilton's principle of least action, while the deformation gradient is obtained according to Weighted Least Square method. The hyper-elasticity models of Saint Venant-Kirchhoff and a compressible version similar to Mooney- Rivlin are engaged for the calculation of second Piola-Kirchhoff stress tensor, respectively. Stability along with accuracy of numerical model is verified by reproducing critical stress fields in static and dynamic responses. As the results, although performance of Hamiltonian based model is evaluated as being acceptable in dealing with intense extensional stress fields, however kinds of instabilities reveal in the case of violent collision which can be most likely attributed to zero energy singular modes.

Keywords: Hamilton's principle of least action, particle-based method, hyper-elasticity, analysis of stability

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Authors: Jatin Gupta, Bishakh Bhattacharya

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With the aging process, many people start suffering from the problem of weak limbs resulting in mobility disorders and loss of sensory and motor function of limbs. Wearable robotic devices are viable solutions to help people suffering from these issues by augmenting their strength. These robotic devices, popularly known as exoskeletons aides user by providing external power and controlling the dynamics so as to achieve desired motion. Present work studies a simplified dynamic model of the human gait. A four link open chain kinematic model is developed to describe the dynamics of Single Support Phase (SSP) of the human gait cycle. The dynamic model is developed integrating mathematical models of the motion of inverted and triple pendulums. Stance leg is modeled as inverted pendulum having single degree of freedom and swing leg as triple pendulum having three degrees of freedom viz. thigh, knee, and ankle joints. The kinematic model is formulated using forward kinematics approach. Lagrangian approach is used to formulate governing dynamic equation of the model. For a system of nonlinear differential equations, numerical method is employed to obtain system response. Reference trajectory is generated using human body simulator, LifeMOD. For optimal mechanical design and controller design of exoskeleton system, it is imperative to study parameter sensitivity of the system. Six different parameters viz. thigh, shank, and foot masses and lengths are varied from 85% to 115% of the original value for the present work. It is observed that hip joint of swing leg is the most sensitive and ankle joint of swing leg is the least sensitive one. Changing link lengths causes more deviation in system response than link masses. Also, shank length and thigh mass are most sensitive parameters. Finally, the present study gives an insight on different factors that should be considered while designing a lower extremity exoskeleton.

Keywords: lower limb exoskeleton, multibody dynamics, energy based formulation, optimal design

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Authors: Sagir Abubakar

Abstract:

The electronic means of transaction has provided an opportunity especially for commercial banks to entice more customers that will subsequently boost their return on investment. It moves them from traditional marketing into digital marketing and gives them a competitive advantage over others in the same industry.The paper, therefore, examined the competitive advantage of the electronic marketing strategy among commercial banks branches in Bauchi state. The main objective of the study was to determine the impact of e-marketing strategy as a competitive advantage among commercial banks branches in Bauchi state and to evaluate the level of enlightenment campaign offered by the commercial banks branches to their customers on e-marketing. The study obtained data from the staff of the five (s) selected banks branches as the respondents to answer the questionnaire. The research is a quantitative research, where the data where obtained using questionnaire. 100 questionnaires were distributed and analyzed using SPSS’s regression analysis. The research among other findings discovered that, the e-marketing has led to a significant improvement in the banking industry and is expected to continue because of the improvement in the ICT sector. It was also found out that most customers are not aware of the electronic products offered by commercial banks branches in Bauchi state. Some of factors affecting the adoption of e-marketing by banks as indicated from the findings include: top management commitment, government policy on ICT and availability of ICT personnel. The study recommended that commercial banks branches should engage in enlightenment campaign about the existing of their e- products/services, management should place an incentives in order to raise the interest of customers to patronize the products/services online.

Keywords: e-marketing strategy, competitive advantage, banks, Bauchi State

Procedia PDF Downloads 304

Authors: Ting Ye, Nhan Phan-Thien, Chwee Teck Lim, Lina Peng, Huixin Shi

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In biofluid flow systems, often the flow problems of fluids of complex structures, such as the flow of red blood cells (RBCs) through complex capillary vessels, need to be considered. In this paper, we aim to apply a particle-based method, Smoothed Dissipative Particle Dynamics (SDPD), to simulate the motion and deformation of RBCs in complex micro-tubes. We first present the theoretical models, including SDPD model, RBC-fluid interaction model, RBC deformation model, RBC aggregation model, and boundary treatment model. After that, we show the verification and validation of these models, by comparing our numerical results with the theoretical, experimental and previously-published numerical results. Finally, we provide some simulation cases, such as the motion and deformation of RBCs in rectangular, cylinder, curved, bifurcated, and constricted micro-tubes, respectively.

Keywords: aggregation, deformation, red blood cell, smoothed dissipative particle dynamics

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Authors: Lev Chernyshev, Ekaterina Lieshout, Natalia Kabaliuk

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Sit-skis enable individuals with limited lower limb or core movement to ski unassisted confidently. The rise in popularity of the Winter Paralympics has seen an influx of engineering innovation, especially for the Downhill and Super-Giant Slalom events, where the athletes achieve speeds as high as 160km/h. The growth in the sport has inspired recent research into sit-ski aerodynamics. Crosswinds are expected in mountain climates and, therefore, can greatly impact a skier's maneuverability and aerodynamics. This research investigates the impact of crosswinds on the drag force of a Paralympic sit-ski using Computational Fluid Dynamics (CFD). A Paralympic sit-ski with a model of a skier, a leg cover, a bucket seat, and a simplified suspension system was used for CFD analysis in ANSYS Fluent. The hybrid initialisation tool and the SST k–ω turbulence model were used with two tetrahedral mesh bodies of influence. The crosswinds (10, 30, and 50 km/h) acting perpendicular to the sit-ski's direction of travel were simulated, corresponding to the straight-line skiing speeds of 60, 80, and 100km/h. Following the initialisation, 150 iterations for both first and second order steady-state solvers were used, before switching to a transient solver with a computational time of 1.5s and a time step of 0.02s, to allow the solution to converge. CFD results were validated against wind tunnel data. The results suggested that for all crosswind and sit-ski speeds, on average, 64% of the total drag on the ski was due to the athlete's torso. The suspension was associated with the second largest overall sit-ski drag force contribution, averaging at 27%, followed by the leg cover at 10%. While the seat contributed a negligible 0.5% of the total drag force, averaging at 1.2N across the conditions studied. The effect of the crosswind increased the total drag force across all skiing speed studies, with the drag on the athlete's torso and suspension being the most sensitive to the changes in the crosswind magnitude. The effect of the crosswind on the ski drag reduced as the simulated skiing speed increased: for skiing at 60km/h, the drag force on the torso increased by 154% with the increase of the crosswind from 10km/h to 50km/h; whereas, at 100km/h the corresponding drag force increase was halved (75%). The analysis of the flow and pressure field characteristics for a sit-ski in crosswind conditions indicated the flow separation localisation and wake size correlated with the magnitude and directionality of the crosswind relative to straight-line skiing. The findings can inform aerodynamic improvements in sit-ski design and increase skiers' medalling chances.

Keywords: sit-ski, aerodynamics, CFD, crosswind effects

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Authors: O. R. Raimi, A. Lateef

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Inoculum developments of A. niger were used for inoculation of medium for submerged fermentation and solid state fermentation. The filtrate obtained were used as sources of the extra-cellular enzymes. The FTase activities and the course of pH in submerged fermentation ranged from 7.53-24.42µ/ml and 4.4-4.8 respectively. The maximum FTase activity was obtained at 48 hours fermentation. In solid state fermentation, FTase activities ranged from 2.41-27.77µ/ml. Using ripe plantain peel and kola nut pod respectively. Both substrates supported the growth of the fungus, producing profuse growth during fermentation. In the control experiment (using kolanut pod) that lack supplementation, appreciable FTase activity of 16.92µ/ml was obtained. The optimum temperature range was 600C. it was also active at broad pH range of 1-9 with optimum obtain at pH of 5.0. FTase was stable within the range of investigated pH showing more than 60% activities. FTase can be used in the production of fructooligosaccharide, a functional food.

Keywords: Aspergillus niger, solid state fermentation, kola nut pods, Fructosyltransferase (FTase)

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Authors: Umar Mamman

Abstract:

The study investigated the impact of school environment and peer relations on antisocial behaviour of the students of science secondary schools in Katsina State. The study sought to achieve the following objectives: to determine whether school influences antisocial behaviour among science secondary school students, and to determine whether peer relation influences anti-social behaviour among science secondary school students. The study population composed of all the students in science secondary schools in Katsina State. The study used a sample of 378 students and 18 teachers randomly selected from eleven science secondary schools in Katsina state. Three instruments were used to collect data for the study, thus: socio-economic status background questionnaire, antisocial process screening device (APSD), and inventory of parent and peer relationship questionnaire. The study findings revealed that school environment has significant effect on antisocial behaviour of the students in science secondary school (F (7, 372) = 52.08, p ≤ .01), and there is a significant effect of peer relation on antisocial behaviour of the students in science secondary school (F (7, 372) = 14.229, p ≤ .01). Based on these findings the following major recommendations were made: School environment should be made attractive and conducive for learning and character development. Teachers, as role model, should desist from indecent acts. School environment should be made learner-centered and friendly. Functional guidance and counselling outfits need to be provided in all secondary schools in Katsina state.

Keywords: school environment, peer relation, anti-social behaviour, psychology

Procedia PDF Downloads 335

Authors: Sagir Abubakar

Abstract:

The electronic means of transaction has provided an opportunity especially for commercial banks to entice more customers that will subsequently boost their return on investment. It moves them from traditional marketing into digital marketing and gives them a competitive advantage over others in the same industry. The paper, therefore, examined the competitive advantage of the electronic marketing strategy among commercial banks branches in Bauchi state. The main objective of the study was to determine the impact of e-marketing strategy as a competitive advantage among commercial banks branches in Bauchi state and to evaluate the level of enlightenment campaign offered by the commercial banks branches to their customers on e-marketing. The study obtained data from the staff of the five (s) selected banks branches as the respondents to answer the questionnaire. The research is a quantitative research, where the data where obtained using questionnaire. 100 questionnaires were distributed and analyzed using SPSS’s regression analysis. The research among other findings discovered that the e-marketing has led to a significant improvement in the banking industry and is expected to continue because of the improvement in the ICT sector. It was also found out that most customers are not aware of the electronic products offered by commercial banks branches in Bauchi state. Some of factors affecting the adoption of e-marketing by banks as indicated from the findings include: top management commitment, government policy on ICT and availability of ICT personnel. The study recommended that commercial banks branches should engage in enlightenment campaign about the existing of their e- products/services, management should place an incentive in order to raise the interest of customers to patronize the products/services online.

Keywords: e-marketing strategy, competitive advantage, banks, Bauchi State

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Authors: Yosra Mefteh Rekik

Abstract:

A computational agent-based model of financial markets stresses interactions and dynamics among a very diverse set of traders. The growing body of research in this area relies heavily on computational tools which by-pass the restrictions of an analytical method. The main goal of this research is to understand how the stock market operates and behaves how to invest in the stock market and to study traders’ behavior within the context of the artificial stock markets populated by heterogeneous agents. All agents are characterized by adaptive learning behavior represented by the Artificial Neuron Networks. By using agent-based simulations on artificial market, we show that the existence of heterogeneous agents can explain the price dynamics in the financial market. We investigate the relation between market diversity and market efficiency. Our empirical findings demonstrate that greater market heterogeneity play key roles in market efficiency.

Keywords: agent-based modeling, artificial stock market, heterogeneous expectations, financial stylized facts, computational finance

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Authors: Amrisha Pandey

Abstract:

Indian constitution has distributed the powers to govern and legislate between the centre and the state governments based on the list of subject-matter provided in the seventh schedule. By that schedule, the states are authorized to regulate the water resource within their territory. However, the centre/union government is authorized to regulate the inter-state water disputes. The powers entrusted to the union government mainly deals with the sharing of river water which flows through the territory of two or more states. For that purpose, a provision enumerated in Article 262 of the Constitution of India which empowers the parliament to resolve any such inter-state river water dispute. Therefore, the parliament has enacted the - ‘Inter-State River Water Dispute Tribunal, Act’, which allows the central/union government to constitute the tribunal for the adjudication of the disputes and expressly bars the jurisdiction of the judiciary in the concerned matter. This arrangement was intended to resolve the dispute using political or diplomatic means, without deliberately interfering with the sovereign power of the states to govern the water resource. The situation in present context is complicated and sensitive. Due to the change in climatic conditions; increasing demand for the limited resource; and the advanced understanding of the freshwater cycle, which is missing from the existing legal regime. The obsolete legal and political tools, the existing legislative mechanism and the institutional units do not seem to accommodate the rising challenge to regulate the resource. Therefore, resulting in the rise of the politicization of the inter-state water disputes. Against this background, this paper will investigate the inter-state river water dispute in India and will critically analyze the ability of the existing constitutional, and institutional units involved in the task. Moreover, the competence of the tribunal as the adjudicating body in present context will be analyzed using the long ongoing inter-state water dispute in India – The Cauvery Water Dispute, as the case study. To conduct the task undertaken in this paper the doctrinal methodology of the research is adopted. The disputes will also be investigated through the lens of sovereignty, which is accorded to the states using the theory of ‘separation of power’ and the ‘grant of internal sovereignty’, to its federal units of governance. The issue of sovereignty in this paper is discussed in two ways: 1) as the responsibility of the state - to govern the resource; and 2) as the obligation of the state - to govern the resource, arising from the sovereign power of the state. Furthermore, the duality of the sovereign power coexists in this analysis; the overall sovereign authority of the nation-state, and the internal sovereignty of the states as its federal units of governance. As a result, this investigation will propose institutional, legislative and judicial reforms. Additionally, it will suggest certain amendments to the existing constitutional provisions in order to avoid the contradictions in their scope and meaning in the light of the advanced hydrological understanding.

Keywords: constitution of India, federalism, inter-state river water dispute tribunal of India, sovereignty

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Authors: Dalson Figueiredo, Enivaldo Rocha, Ranulfo Paranhos, José Alexandre

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This paper analyzes the effects of institutional capacity on corruption. Methodologically, the research design combines both descriptive and multivariate statistics to examine two original datasets based on secondary data. In particular, we employ a principal component model to estimate an indicator of institutional capacity for both state audit institutions and subnational judiciary courts. Then, we estimate the effect of institutional capacity on two dependent variables: (1) incidence of administrative irregularities and (2) time elapsed to judge corruption cases. The preliminary results using ordinary least squares, negative binomial and Tobit models suggest the same conclusions: higher the institutional audit capacity, higher is the probability of detecting a corruption case. On the other hand, higher the institutional capacity of state judiciary, the lower is the time to judge corruption cases.

Keywords: institutional capacity, corruption, state level institutions, evidence from Brazil

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Authors: Mujidat Lola Olugbode

Abstract:

This study investigates the effects of internet addiction on academic performance among students in some tertiary institutions in Oyo State, Nigeria. A descriptive survey research design was adopted for the study. Two research questions and two hypotheses were answered and tested. The population of the study comprised of all students in five tertiary institutions in Oyo State, Nigeria. Simple random sampling technique was used to select 2550 participants (respondents) from the institutions used for the study, this constituted the sample for the study. The instruments used for data collection was a self-constructed questionnaire on Internet Addiction and Students Academic Performance (IAASAP). The reliability coefficient of the instrument was 0.77. Data collected were analyzed using frequency and percentages, Pearson Product Moment Correlation coefficient (PPMCC) and t-test analysis. The results showed that the students in tertiary institutions in Oyo State were occasionally addicted to internet use. The study also revealed a positive correlation between internet addiction and academic performance. The findings also showed that there was significant difference in the internet addiction between male and female Students. Based on the above findings, the researchers recommended among others that government, educators, parents, counselors, teachers should help redirect the internet use toward academics to ensure greater academic performance.

Keywords: internet, addiction, internet addiction, academic performance, tertiary institution, students

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Authors: Mouna Baassi, Mohamed Moussaoui, Hatim Soufi, Sanchaita RajkhowaI, Ashwani Sharma, Subrata Sinha, Said Belaaouad

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Human Immunodeficiency Virus type 1 protease (HIV-1 PR) is one of the most challenging targets of antiretroviral therapy used in the treatment of AIDS-infected people. The performance of protease inhibitors (PIs) is limited by the development of protease mutations that can promote resistance to the treatment. The current study was carried out using statistics and bioinformatics tools. A series of thirty-three compounds with known enzymatic inhibitory activities against HIV-1 protease was used in this paper to build a mathematical model relating the structure to the biological activity. These compounds were designed by software; their descriptors were computed using various tools, such as Gaussian, Chem3D, ChemSketch and MarvinSketch. Computational methods generated the best model based on its statistical parameters. The model’s applicability domain (AD) was elaborated. Furthermore, one compound has been proposed as efficient against HIV-1 protease with comparable biological activity to the existing ones; this drug candidate was evaluated using ADMET properties and Lipinski’s rule. Molecular Docking performed on Wild Type and Mutant Type HIV-1 proteases allowed the investigation of the interaction types displayed between the proteases and the ligands, Darunavir (DRV) and the new drug (ND). Molecular dynamics simulation was also used in order to investigate the complexes’ stability, allowing a comparative study of the performance of both ligands (DRV & ND). Our study suggested that the new molecule showed comparable results to that of Darunavir and may be used for further experimental studies. Our study may also be used as a pipeline to search and design new potential inhibitors of HIV-1 proteases.

Keywords: QSAR, ADMET properties, molecular docking, molecular dynamics simulation.

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Authors: Alexandros Lioulemes, Michail Theofanidis, Varun Kanal, Konstantinos Tsiakas, Maher Abujelala, Chris Collander, William B. Townsend, Angie Boisselle, Fillia Makedon

Abstract:

This paper presents a home-based robot-rehabilitation instrument, called ”MAGNI Dynamics”, that utilized a vision-based kinematic/dynamic module and an adaptive haptic feedback controller. The system is expected to provide personalized rehabilitation by adjusting its resistive and supportive behavior according to a fuzzy intelligence controller that acts as an inference system, which correlates the user’s performance to different stiffness factors. The vision module uses the Kinect’s skeletal tracking to monitor the user’s effort in an unobtrusive and safe way, by estimating the torque that affects the user’s arm. The system’s torque estimations are justified by capturing electromyographic data from primitive hand motions (Shoulder Abduction and Shoulder Forward Flexion). Moreover, we present and analyze how the Barrett WAM generates a force-field with a haptic controller to support or challenge the users. Experiments show that by shifting the proportional value, that corresponds to different stiffness factors of the haptic path, can potentially help the user to improve his/her motor skills. Finally, potential areas for future research are discussed, that address how a rehabilitation robotic framework may include multisensing data, to improve the user’s recovery process.

Keywords: human-robot interaction, kinect, kinematics, dynamics, haptic control, rehabilitation robotics, artificial intelligence

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Authors: Christopher Battle

Abstract:

The pursuit of a sustainable future is dependent on the ability of governments from the national to municipal level. The politics of energy and the development of state-sponsored photovoltaic cell expansion can nebulize in several ways based on a state or nation's physical and human geography. This study conducts a comparative analysis of the energy and solar program of Turkey, Pennsylvania, and Philadelphia. The study aims to assess the city of Philadelphia's solar policies in contrast with both its political history and the photovoltaic programs of Turkey, a world leader in solar system development, and Pennsylvania's history of energy regulation. This comparative study found that after hundreds of bills and regulations over decades, sustainable energy development in affordable housing and new construction is the next phase of State-Sponsored Green energy for the city of Philadelphia.

Keywords: Turkey, solar power, Philadelphia, affordable energy development

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Authors: Shaban Aly, Ali Al-Qahtani, Houari B. Khenous

Abstract:

Synchronization is an important phenomenon commonly observed in nature. A system of periodically forced complex Duffings oscillators was introduced and shown to display chaotic behavior and possess strange attractors. Such complex oscillators appear in many problems of physics and engineering, as, for example, nonlinear optics, deep-water wave theory, plasma physics and bimolecular dynamics. In this paper, we study the remarkable phenomenon of chaotic synchronization on these oscillator systems, using impulsive synchronization techniques. We derive analytical expressions for impulsive control functions and show that the dynamics of error evolution is globally stable, by constructing appropriate Lyapunov functions. This means that, for a relatively large set initial conditions, the differences between the drive and response systems vanish exponentially and synchronization is achieved. Numerical results are obtained to test the validity of the analytical expressions and illustrate the efficiency of these techniques for inducing chaos synchronization in our nonlinear oscillators.

Keywords: complex nonlinear oscillators, impulsive synchronization, chaotic systems, global exponential synchronization

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Authors: Rong Li, Brian D. Wirth, Bing Liu

Abstract:

Graphite is the matrix, and structural material in the high temperature gas-cooled reactor exhibits an irradiation response. It is of significant importance to analyze the defect production and evaluate the role of graphite under irradiation. A vast experimental literature exists for graphite on the dimensional change, mechanical properties, and thermal behavior. However, simulations have not been applied to the atomistic perspective. Remarkably few molecular dynamics simulations have been performed to study the irradiation response in graphite. In this paper, irradiation-induced damage cascades in graphite were investigated with molecular dynamics simulation. Statistical results of the graphite defects were obtained by sampling a wide energy range (1–30 KeV) and 10 different runs for every cascade simulation with different random number generator seeds to the velocity scaling thermostat function. The chemical bonding in carbon was described using the adaptive intermolecular reactive empirical bond-order potential (AIREBO) potential coupled with the standard Ziegler–Biersack–Littmack (ZBL) potential to describe close-range pair interactions. This study focused on analyzing the number of defects, the final cascade morphology and the distribution of defect clusters in space, the length-scale cascade properties such as the cascade length and the range of primary knock-on atom (PKA), and graphite mechanical properties’ variation. It can be concluded that the number of surviving Frenkel pairs increased remarkably with the increasing initial PKA energy but did not exhibit a thermal spike at slightly lower energies in this paper. The PKA range and cascade length approximately linearly with energy which indicated that increasing the PKA initial energy will come at expensive computation cost such as 30KeV in this study. The cascade morphology and the distribution of defect clusters in space mainly related to the PKA energy meanwhile the temperature effect was relatively negligible. The simulations are in agreement with known experimental results and the Kinchin-Pease model, which can help to understand the graphite damage cascades and lifetime span under irradiation and provide a direction to the designs of these kinds of structural materials in the future reactors.

Keywords: graphite damage cascade, molecular dynamics, cascade morphology, cascade distribution

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Authors: Olukunle C. Olawole, Dilip K. De, Moses Emetere, Omoje Maxwell

Abstract:

Graphene can stand very high temperature up to 4500 K in vacuum and has potential for application in thermionic energy converter. In this paper, we discuss the application of energy dynamics principles and the modified Richardson-Dushman Equation, to estimate the efficiency of solar power conversion to electrical power by a solar thermionic energy converter (STEC) containing emitter made of graphene. We present detailed simulation of power output for different solar insolation, diameter of parabolic concentrator, area of the graphene emitter (same as that of the collector), temperature of the collector, physical dimensions of the emitter-collector etc. After discussing possible methods of reduction or elimination of space charge problem using magnetic field and gate, we finally discuss relative advantages of using emitters made of graphene, carbon nanotube and metals respectively in a STEC.

Keywords: graphene, high temperature, modified Richardson-Dushman equation, solar thermionic energy converter

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Authors: Der-Feng Guo

Abstract:

Optoelectronic switches have attracted a considerable attention in the semiconductor research field due to their potential applications in optical computing systems and optoelectronic integrated circuits (OEICs). With high gains and high-speed operations, npn heterostructures can be used to produce promising optoelectronic switches. It is known that the bulk barrier and heterostructure-induced potential spike act important roles in the characteristics of the npn heterostructures. To investigate the effects of bulk barrier and potential spike heights on the optoelectronic switching of the npn heterostructures, GaAs/InGaP and AlGaAs/GaAs/InAlGaP npn heterostructural optoelectronic switches (HSOSs) have been fabricated in this work. It is seen that the illumination decreases the switching voltage Vs and increases the switching current Is, and thus the OFF state is under dark and ON state under illumination in the optical switching of the GaAs/InGaP HSOS characteristics. But in the AlGaAs/GaAs/InAlGaP HSOS characteristics, the Vs and Is present contrary trends, and the OFF state is under illumination and ON state under dark. The studied HSOSs show quite different switching variations with incident light, which are mainly attributed to the bulk barrier and potential spike heights affected by photogenerated carriers.

Keywords: bulk barrier, heterostructure, optoelectronic switch, potential spike

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Authors: Chukwu J. C., Elujoba E. T., AjaniI A. A., Aiyegbayo O. O.

Abstract:

Handcrafts form an integral part of the tourist experience, they represent local traditions and indigenous populations and also as valuable souvenir. The local craft sector is performing at a level far below its potential as a tourism product, hence, this paper seek to examine the challenges facing local handcraft development and suggest ways to promote and package them as souvenirs in tourist destinations in Osun state. One hundred and sixty (160) questionnaires were administered to the staffers and tourists in Osun Osogbo grove and Erin Ijesa waterfall, both in Osun state and 120 questionnaires were properly filled and returned, which gives 75% return rate. Cronbach’s Alpha was used to test the reliability of the research instrument. The findings of the study revealed that ( F_((1,118))= 2.070, r = .151, Sig.< 0.05) there exist a weak and positive relationship between local craft development and the overall development of tourist destinations in Osun state, Nigeria. Therefore, it was concluded, among others, that a lot needs to be done on packaging and promotion of the local handcraft since it was found to have a significant impact on the development of tourist destinations. This, in return, will increase the popularity and acceptability of handcraft both at home and abroad. The study recommends, among others, that government should establish a tourism entrepreneurial development centre charged with the responsibilities of creating and identifying tourism business opportunities and act as ‘one stop shop’ to purchase a local souvenir and disseminate information to potential tourist cum entrepreneurs in the tourism industry.

Keywords: packaging, promotion, handcraft, tourism, development

Procedia PDF Downloads 96