Search results for: ideal gas molecular movement

Authors: M.M. Zahedi, L. Torkzadeh

Abstract:

In this note first we define the notions of intuitionistic fuzzy dual positive implicative hyper K-ideals of types 1,2,3,4 and intuitionistic fuzzy dual hyper K-ideals. Then we give some classifications about these notions according to the level subsets. Also by given some examples we show that these notions are not equivalent, however we prove some theorems which show that there are some relationships between these notions. Finally we define the notions of product and antiproduct of two fuzzy subsets and then give some theorems about the relationships between the intuitionistic fuzzy dual positive implicative hyper K-ideal of types 1,2,3,4 and their (anti-)products, in particular we give a main decomposition theorem.

Keywords: hyper K-algebra, intuitionistic fuzzy dual positive implicative hyper K-ideal.

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Authors: Minky Son, Chanin Park, Ayoung Baek, Shalini John, Keun Woo Lee

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3-hydroxy-3-methylglutaryl coenzyme A reductase (HMGR) catalyzes the conversion of HMG-CoA to mevalonate using NADPH and the enzyme is involved in rate-controlling step of mevalonate. Inhibition of HMGR is considered as effective way to lower cholesterol levels so it is drug target to treat hypercholesterolemia, major risk factor of cardiovascular disease. To discover novel HMGR inhibitor, we performed structure-based pharmacophore modeling combined with molecular dynamics (MD) simulation. Four HMGR inhibitors were used for MD simulation and representative structure of each simulation were selected by clustering analysis. Four structure-based pharmacophore models were generated using the representative structure. The generated models were validated used in virtual screening to find novel scaffolds for inhibiting HMGR. The screened compounds were filtered by applying drug-like properties and used in molecular docking. Finally, four hit compounds were obtained and these complexes were refined using energy minimization. These compounds might be potential leads to design novel HMGR inhibitor.

Keywords: Anti-hypercholesterolemia drug, HMGR inhibitor, Molecular dynamics simulation, Structure-based pharmacophore modeling.

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Authors: C. Ardil

Abstract:

This paper presents a multiple criteria evaluation analysis for airline quality rating using the preference analysis for reference ideal solution (PARIS) and the technique for order of preference by similarity to ideal solution (TOPSIS) approaches. The airline quality rating was developed as an objective method for assessing airline quality on combined multiple performance criteria and the importance weights of criteria. The selected multiple performance criteria were determined as on-time arrivals, mishandled baggage, involuntary denied boardings, and consumer complaints. The multiple criteria decision making analysis results show that the alternative ( a2) airline is the best-rated airline.

Keywords: airline quality rating, multiple criteria decision making, multiple criteria decision making analysis, entropy weight, MCDMA, PARIS, TOPSIS

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Authors: Yagya Sharma, Basanta K. Rana, Arup K. Das

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Rotary entrainment is a phenomenon in which the interface of two immiscible fluids are subjected to external flux by means of rotation. Present work reports the experimental study on rotary motion of a horizontal cylinder between the interface of air and water to observe the penetration of gas inside the liquid. Experiments have been performed to establish entrainment of air mass in water alongside the cylindrical surface. The movement of tracer and seeded particles has been tracked to calculate the speed and path of the entrained air inside water. Simplified particle image velocimetry technique has been used to trace the movement of particles/tracers at the moment they are injected inside the entrainment zone and suspended beads have been used to replicate the particle movement with respect to time in order to determine the flow dynamics of the fluid along the cylinder. Present paper establishes a thorough experimental analysis of the rotary entrainment phenomenon between air and water keeping in interest the extent to which we can intermix the two and also to study its entrainment trajectories.

Keywords: Entrainment, gas-liquid flow, particle image velocimetry, stratified layer mixing.

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Authors: Dong Xie, Jun Zhao, Yiming Weng

Abstract:

The objective of this study was to synthesize and characterize the poly(alkenoic acid)s with different molecular structures, use these polymers to formulate a dental cement restorative, and study the effect of molecular structures on reaction kinetics, viscosity, and mechanical strengths of the formed polymers and cement restoratives. In this study, poly(alkenoic acid)s with different molecular structures were synthesized. The purified polymers were formulated with commercial Fuji II LC glass fillers to form the experimental cement restoratives. The reaction kinetics was studied via 1HNMR spectroscopy. The formed restoratives were evaluated using compressive strength, diametral tensile strength, flexural strength, hardness and wear-resistance tests. Specimens were conditioned in distilled water at 37oC for 24 h prior to testing. Fuji II LC restorative was used as control. The results show that the higher the arm number and initiator concentration, the faster the reaction was. It was also found that the higher the arm number and branching that the polymer had, the lower the viscosity of the polymer in water and the lower the mechanical strengths of the formed restorative. The experimental restoratives were 31-53% in compressive strength, 37- 55% in compressive modulus, 80-126% in diametral tensile strength, 76-94% in flexural strength, 4-21% in fracture toughness and 53-96% in hardness higher than Fuji II LC. For wear test, the experimental restoratives were only 5.4-13% of abrasive and 6.4-12% of attritional wear depths of Fuji II LC in each wear cycle. The aging study also showed that all the experimental restoratives increased their strength continuously during 30 days, unlike Fuji II LC. It is concluded that polymer molecular structures have significant and positive impact on mechanical properties of dental cement restoratives.

Keywords: Poly(alkenoic acid)s, molecular structures, dental cement, mechanical strength.

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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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Authors: Bushra Suhale Al-Busoda, Laith Kadim Al-Anbarry

Abstract:

The behavior of model piles embedded in a very high expansive soil was investigated, a specially manufactured saturation-drying tank was used to apply three cycles of wetting and drying to the expansive soil surrounding the model straight shaft and under reamed piles, the relative movement of the piles with respect to the soil surface was recorded with time, also the exerted uplift pressure of the piles due to soil swelling was recorded. The behavior of unloaded straight shaft and under reamed piles was investigated. Two design charts were presented for straight shaft and under reamed piles one for the required pile depth for zero upward movement due to soil swelling, while the other for the required pile depth to exert zero uplift pressure when the soil swells. Under reamed piles showed a decrease in upward movement of 20% to 30%, and an uplift pressure decrease of 10% to 30%.

Keywords: Expansive Soil, Piles, under reamed, wetting drying cycles.

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Authors: Zhaoyu Chen

Abstract:

In this study, an attempt was made to find reasons why tourists go to particular attractions. Tourists may be either motivated by the attractions or simply make the choice to satisfy their needs and desires. Based on the attractions in Hong Kong, this research was conducted to explore the attraction-related concepts to discuss how the attraction system works. Due to the limited studies on exploring the attractiveness of attractions through tourist movement patterns, the study aims to evaluate such indicators to determine whether tourists are motivated by attractiveness or their own needs. The investigation is conducted through the comparison of different source markets - Mainland China, short haul markets (excluding Mainland China) and long haul markets. The latest finding of Departing Visitor Survey (DVS) implemented by the Hong Kong Tourism Board (HKTB) is employed for the analysis. Various tourist movement patterns are drawn from the practical data. The managerial implication to destination management organizations (DMOs) is suggested to better allocate attractions according to the needs of tourists.

Keywords: Attractions, attraction system, Hong Kong, tourist movement patterns.

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Authors: Josua K. Junias, Fillemon N. Nangolo, Petrina T. Johaness

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The deterioration of pavement can lead to the formation of potholes, which cause the wheels of a vehicle to experience unusual and uneven movement. In addition, improper loading practices of heavy vehicles can result in dynamic loading of the pavement due to the vehicle's response to the irregular movement caused by the potholes. The combined effects of asymmetrical vehicle loading and uneven road surfaces has an effect on pavement dynamic loading. This study aimed to model the pavement's dynamic response to heavy vehicles under different loading configurations and wheel movements. A sample of 225 cases with symmetrical and asymmetrical loading and kinematic movements was used, and 27 validated 3D pavement-vehicle interactive models were developed using SIMWISE 4D. The study found that the type of kinematic movement experienced by the heavy vehicle affects the pavement's dynamic loading, with eccentrically loaded, asymmetrically kinematic heavy vehicles having a statistically significant impact. The study also suggests that the mass of the vehicle's suspension system plays a role in the pavement's dynamic loading.

Keywords: Eccentricities, pavement dynamic loading, vertical displacement dynamic response, heavy vehicles.

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Authors: Vultchan T. Gueorgiev, Racho M. Ivanov, Ivan S. Yatchev, Krastyo L. Hinov

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An approach for experimental measurement of the dynamic characteristics of linear electromagnet actuators is presented. It uses accelerometer sensor to register the armature acceleration. The velocity and displacement of the moving parts can be obtained by integration of the acceleration results. The armature movement of permanent magnet linear actuator is acquired using this technique. The results are analyzed and the performance of the supposed approach is compared with the most commonly used experimental setup where the displacement of the armature vs. time is measured instead of its acceleration.

Keywords: Dynamic characteristics, dynamic simulation, linearactuators.

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Authors: Tsai-Sheng Kao

Abstract:

The ideal sinc filter, ignoring the noise statistics, is often applied for generating an arbitrary sample of a bandlimited signal by using the uniformly sampled data. In this article, an optimal interpolator is proposed; it reaches a minimum mean square error (MMSE) at its output in the presence of noise. The resulting interpolator is thus a Wiener filter, and both the optimal infinite impulse response (IIR) and finite impulse response (FIR) filters are presented. The mean square errors (MSE-s) for the interpolator of different length impulse responses are obtained by computer simulations; it shows that the MSE-s of the proposed interpolators with a reasonable length are improved about 0.4 dB under flat power spectra in noisy environment with signal-to-noise power ratio (SNR) equal 10 dB. As expected, the results also demonstrate the improvements for the MSE-s with various fractional delays of the optimal interpolator against the ideal sinc filter under a fixed length impulse response.

Keywords: Interpolator, minimum mean square error, Wiener filter.

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Authors: Koo-Yeon Kim, Eun-Hye Kim, Tae-Il Son

Abstract:

Epidermal Growth Factor (EGF, Mw=6,045) has been reported to have high efficiency of wound repair and anti-wrinkle effect. However, the half-life of EGF in the body is too short to exert the biological activity effectively when applied in free form. Growth Factors can be stabilized by immobilization with carbohydrates from thermal and proteolytic degradation. Low molecular weight chitosan (LMCS) and its derivate prepared by hydrogen peroxide has high solubility. LM6A6DC was successfully prepared as a reactive carbohydrate for the stabilization of EGF by the reactions of LMCS with alkalization, tosylation, azidation and reduction. The structure of LM6A6DC was confirmed by FT-IR, 1H NMR and elementary analysis. For enhancing the stability of free EGF, EGF was attached with LM6A6DC by using water-soluble carbodiimide. EGF-LM6A6DC conjugates did not show any cytotoxicity on the Normal Human Dermal Fibroblast (NHDF) 3T3 proliferation at least under 100 μg/ml. In the result, it was considered that LM6A6DC is suitable to immobilize of growth factor.

Keywords: Epidermal growth factor (EGF), low-molecular-weight chitosan, immobilization.

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Authors: S. Yamini Sudha, Ashok Khanna

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Owing to the stringent environmental legislations, CO2 capture and sequestration is one of the viable solutions to reduce the CO2 emissions from various sources. In this context, Ionic liquids (ILs) are being investigated as suitable absorption media for CO2 capture. Due to their non-evaporative, non-toxic, and non-corrosive nature, these ILs have the potential to replace the existing solvents like aqueous amine solutions for CO2 separation technologies. Thus, the present work aims at studying the important aspects such as the interactions of CO2 molecule with different anions (F-, Br-, Cl-, NO3 -, BF4 -, PF6 -, Tf2N-, and CF3SO3 -) that are commonly used in ILs through molecular modeling. In this, the minimum energy structures have been obtained using Ab initio based calculations at MP2 (Moller-Plesset perturbation) level. Results revealed various degrees of distortion of CO2 molecule (from its linearity) with the anions studied, most likely due to the Lewis acid-base interactions between CO2 and anion. Furthermore, binding energies for the anion-CO2 complexes were also calculated. The implication of anion-CO2 interactions to the solubility of CO2 in ionic liquids is also discussed.

Keywords: CO2, Ionic liquids, capture, molecular modeling, sequestration.

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Authors: Arpita Soni, Sapna Mittal

Abstract:

Austenite and Martensite indicate the phases of solids undergoing phase transformation which we usually associate with materials and not with living organisms. This article provides an overview of bacterial proteins and structures that are undergoing phase transformation and suggests its probable effect on mechanical behavior. The context is mainly within the role of phase transformations occurring in the flagellum of bacteria. The current knowledge of molecular mechanism leading to phase variation in living organisms is reviewed. Since in bacteria, each flagellum is driven by a separate motor, similarity to a Differential drive in case of four-wheeled vehicles is suggested. It also suggests the application of the mechanism in which bacteria changes its direction of movement to facilitate single point turning of a multi-wheeled vehicle. Finally, examples are presented to illustrate that the motion due to phase transformation of flagella in bacteria can start a whole new research on motion mechanisms.

Keywords: Flagella, Phase Transformation, Nanobots, Differential Drive, Single point turn, Biomimetics

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Authors: Jian Tang

Abstract:

Let S be an ordered semigroup. In this paper we first introduce the concepts of (∈,∈ ∨q)-fuzzy ideals, (∈,∈ ∨q)-fuzzy bi-ideals and (∈,∈ ∨q)-fuzzy generalized bi-ideals of an ordered semigroup S, and investigate their related properties. Furthermore, we also define the upper and lower parts of fuzzy subsets of an ordered semigroup S, and investigate the properties of (∈,∈ ∨q)-fuzzy ideals of S. Finally, characterizations of regular ordered semigroups and intra-regular ordered semigroups by means of the lower part of (∈ ,∈ ∨q)-fuzzy left ideals, (∈,∈ ∨q)-fuzzy right ideals and (∈,∈ ∨q)- fuzzy (generalized) bi-ideals are given.

Keywords: Ordered semigroup, regular ordered semigroup, intraregular ordered semigroup, (∈, ∈ ∨q)-fuzzy left (right) ideal of an ordered semigroup, (∈, ∈ ∨q)-fuzzy (generalized) bi-ideal of an ordered semigroup.

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Authors: P. Pongsumpun

Abstract:

A new strain of Type A influenza virus can cause the transmission of H1N1 virus. This virus can spread between the people by coughing and sneezing. Because the people are always movement, so this virus can be easily spread. In this study, we construct the dynamical network model of H1N1 virus by separating the human into five groups; susceptible, exposed, infectious, quarantine and recovered groups. The movement of people between houses (local level) is considered. The behaviors of solutions to our dynamical model are shown for the different parameters.

Keywords: Dynamical network, H1N1virus, local level, simulation.

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Authors: Mahdi Asghari

Abstract:

The cavitation phenomenon is the formation and production of micro-bubbles and eventually the bursting of the micro-bubbles inside the liquid fluid, which results in localized high pressure and temperature, causing physical and chemical fluid changes. This pressure and temperature are predicted to be 2000 atmospheres and 5000 °C, respectively. As a result of small bubbles bursting from this process, temperature and pressure increase momentarily and locally, so that the intensity and magnitude of these temperatures and pressures provide the energy needed to break the molecular bonds of heavy compounds such as fuel oil. In this paper, we study the theory of cavitation and the methods of cavitation production by acoustic and hydrodynamic methods and the necessary mechanical equipment and reactors for industrial application of the hydrodynamic cavitation method to break down the molecular bonds of the fuel oil and convert it into useful and economical products.

Keywords: Cavitation, hydrodynamic cavitation, cavitation reactor, fuel oil.

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Authors: M. Shahina, K. Fakruddin, C. M. Subhan, S. Rangappa

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In this work, two mixtures with equal concentrations of 1) 4ꞌ-(6-(4-(pentylamino) methyl)-3-hydroxyphenoxy) hexyloxy) biphenyl-4-carbonitrile+-4-((4-(hexyloxy) benzylidene) amino) phenyl 4-butoxy benzoate and 2) 4ꞌ - (6-(4-(hexylamino) methyl)-3-hydroxyphenoxy) hexyloxy) biphenyl-4-carbonitrile+-4-((4-(octyloxy) benzylidene) amino) phenyl 4-butoxy benzoate, have been prepared. The transition temperature and optical texture are observed by using thermal microscopy. Density and birefringence studies are carried out on the above liquid crystalline mixtures. Using density and refractive indices data, the molecular polarizabilities are evaluated by using well-known Vuks and Neugebauer models. The molecular polarizability is also evaluated theoretically by Lippincott δ function model. The results reveal that the polarizability values are same in both experimental and theoretical methods.

Keywords: Liquid crystals, optical textures, transition temperature, birefringence, polarizability.

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Authors: Smail Hadj Mahammed

Abstract:

Translation is not merely a process of conveying the meaning from one particular language into another to overcome language barriers and ensure a good understanding; it is also a work of civilization and progress. Without the translation of Greek, Indian and Persian works, Arabic and Islamic Civilization would not have taken off, and without the translations of Arabic works into Latin, and then into European languages, the scientific and technological revolution of the modern world would not have taken place. In this context, the present paper seeks to investigate how the translation movement contributed to the Arabic and Islamic Civilizations during the Golden Age. The paper consists of three major parts: the first part provides a brief historical overview of the translation movement during the golden age, which witnessed two important eras: the Umayyad and Abbasid eras. The second part shows the main reasons why translation was a prominent cultural activity during the Golden Age and why it gained great interest from the Arabs. The last part highlights the constructive contribution of translation to the Arabic and Islamic Civilization during the period (661–1258). The results demonstrate that Arabic translation movement during the Golden Age had significantly assisted in enriching the Arabic and Islamic civilizations considering the major and important scientific works of old Greek, Indian and Persian civilizations which had been absorbed.

Keywords: Arabic and Islamic civilization, contribution, golden age, translation.

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Authors: Arslan Qamar Malik, Jehanzeb Ahmad

Abstract:

The paper presents a novel idea to control computer mouse cursor movement with human eyes. In this paper, a working of the product has been described as to how it helps the special people share their knowledge with the world. Number of traditional techniques such as Head and Eye Movement Tracking Systems etc. exist for cursor control by making use of image processing in which light is the primary source. Electro-oculography (EOG) is a new technology to sense eye signals with which the mouse cursor can be controlled. The signals captured using sensors, are first amplified, then noise is removed and then digitized, before being transferred to PC for software interfacing.

Keywords: Human Computer Interaction, Real-Time System, Electro-oculography, Signal Processing.

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Authors: M. Margarida Costa, Jorge Simão

Abstract:

The minimal condition for symmetry breaking in morphogenesis of cellular population was investigated using cellular automata based on reaction-diffusion dynamics. In particular, the study looked for the possibility of the emergence of branching structures due to mechanical interactions. The model used two types of cells an external gradient. The results showed that the external gradient influenced movement of cell type-I, also revealed that clusters formed by cells type-II worked as barrier to movement of cells type-I.

Keywords: Morphogenesis, branching structures, symmetrybreaking.

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Authors: Nebi Gedik

Abstract:

The aim of the brain-computer interface studies on electroencephalogram (EEG) signals containing motor imagery is to extract the effective features that will provide the highest possible classification accuracy for the detection of the desired motor movement. However, achieving this goal is difficult as the most suitable frequency band and time frame vary from subject to subject. In this study, the classification success of the two-feature data obtained from raw EEG signals and the coefficients of the multi-resolution analysis method applied to the EEG signals were analyzed comparatively. The method was applied to several EEG channels (C3, Cz and C4) signals obtained from the EEG data set belonging to the publicly available BCI competition III.

Keywords: Motor imagery, EEG, wave atom transform, k-NN.

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Authors: Yveta Pohnětalová

Abstract:

The topic of possible forms of future schools according to rapid changes of life in the 21st century has become to reach several economic and social prognoses. In our research, we have tried to find out what the future school form is according to pupils’ parent’s view. School is a part of life of each person and based on own experience there is a certain individual picture created about a possible look of future education. The aim of our quantitative research was to find out how parents of first grade primary school pupils see the ideal school of the future. The quantitative research realized at the Faculty of Education of the University of Hradec Králové (Czech Republic). By statistical analysis of gained data from 120 respondents, there have been several views of schools of future identified in terms of mission and also the way of education. But a common indicator according to addressed parents would be more focused on the overall personality development rather than the field practice which is related to a realistic idea that school of the future is not and will not be the only source of education.

Keywords: Parents’ approach, school of the future, survey, ways of education.

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Authors: S. Zouari, H. Daoud, M. Loulou, P. Loumeau, N. Masmoudi

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A wideband 2-1-1 cascaded ΣΔ modulator with a single-bit quantizer in the two first stages and a 4-bit quantizer in the final stage is developed. To reduce sensitivity of digital-to-analog converter (DAC) nonlinearities in the feedback of the last stage, dynamic element matching (DEM) is introduced. This paper presents two modelling approaches: The first is MATLAB description and the second is VHDL-AMS modelling of the proposed architecture and exposes some high-level-simulation results allowing a behavioural study. The detail of both ideal and non-ideal behaviour modelling are presented. Then, the study of the effect of building blocks nonidealities is presented; especially the influences of nonlinearity, finite operational amplifier gain, amplifier slew rate limitation and capacitor mismatch. A VHDL-AMS description presents a good solution to predict system-s performances and can provide sensitivity curves giving the impact of nonidealities on the system performance.

Keywords: behavioural study, DAC nonlinearity, DEM, ΣΔ modulator, VHDL-AMS modelling.

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Authors: R. Pilafkan, M. Kaffash Irzarahimi, S. F. Asbaghian Namin

Abstract:

The biaxial buckling behavior of single-layered graphene sheets (SLGSs) is studied in the present work. To consider the size-effects in the analysis, Eringen’s nonlocal elasticity equations are incorporated into classical plate theory (CLPT). A Generalized Differential Quadrature Method (GDQM) approach is utilized and numerical solutions for the critical buckling loads are obtained. Then, molecular dynamics (MD) simulations are performed for a series of zigzag SLGSs with different side-lengths and with various boundary conditions, the results of which are matched with those obtained by the nonlocal plate model to numerical the appropriate values of nonlocal parameter relevant to each type of boundary conditions.

Keywords: Biaxial buckling, single-layered graphene sheets, nonlocal elasticity, molecular dynamics simulation, classical plate theory.

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Authors: Comfort Mokgothu

Abstract:

This study investigated the relation between processing information and fitness level of active (fit) and sedentary (unfit) children drawn from rural and urban areas in Botswana. It was hypothesized that fit children would display faster simple reaction time (SRT), choice reaction times (CRT) and movement times (SMT). 60, third grade children (7.0 – 9.0 years) were initially selected and based upon fitness testing, 45 participated in the study (15 each of fit urban, unfit urban, fit rural). All children completed anthropometric measures, skinfold testing and submaximal cycle ergometer testing. The cognitive testing included SRT, CRT, SMT and Choice Movement Time (CMT) and memory sequence length. Results indicated that the rural fit group exhibited faster SMT than the urban fit and unfit groups. For CRT, both fit groups were faster than the unfit group. Collectively, the study shows that the relationship that exists between physical fitness and cognitive function amongst the elderly can tentatively be extended to the pediatric population. Physical fitness could be a factor in the speed at which we process information, including decision making, even in children.

Keywords: Decision making, fitness, information processing, reaction time, cognition movement time.

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Authors: D.Toghraie, A.R.Azimian

Abstract:

Molecular dynamics simulation of annular flow boiling in a nanochannel with 70000 particles is numerically investigated. In this research, an annular flow model is developed to predict the superheated flow boiling heat transfer characteristics in a nanochannel. To characterize the forced annular boiling flow in a nanochannel, an external driving force F ext ranging from 1to12PN (PN= Pico Newton) is applied along the flow direction to inlet fluid particles during the simulation. Based on an annular flow model analysis, it is found that saturation condition and superheat degree have great influences on the liquid-vapor interface. Also, the results show that due to the relatively strong influence of surface tension in small channel, the interface between the liquid film and vapor core is fairly smooth, and the mean velocity along the stream-wise direction does not change anymore.

Keywords: Lennard-Jones Potential, Molecular DynamicsSimulation, Periodic Boundary Conditions (PBC), Non-EquilibriumMolecular Dynamics (NEMD), Annular Flow Boiling

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Authors: C.-M. Militaru, A. Pǎcalǎ, I. Vlaicu, K. Bodor, G.-A. Dumitrel, T. Todinca

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A mathematical model for the hydrodynamics of a surface water treatment pilot plant was developed and validated by the determination of the residence time distribution (RTD) for the main equipments of the unit. The well known models of ideal/real mixing, ideal displacement (plug flow) and (one-dimensional axial) dispersion model were combined in order to identify the structure that gives the best fitting of the experimental data for each equipment of the pilot plant. RTD experimental results have shown that pilot plant hydrodynamics can be quite well approximated by a combination of simple mathematical models, structure which is suitable for engineering applications. Validated hydrodynamic models will be further used in the evaluation and selection of the most suitable coagulation-flocculation reagents, optimum operating conditions (injection point, reaction times, etc.), in order to improve the quality of the drinking water.

Keywords: drinking water, hydrodynamic modeling, pilot plant, residence time distribution, surface water.

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Authors: J. Tengrang, T. Rungrotmongkol, S. Hannongbua

Abstract:

Every 2-3 years the influenza B virus serves epidemics. Neuraminidase (NA) is an important target for influenza drug design. Although, oseltamivir, an oral neuraminidase drug, has been shown good inhibitory efficiency against wild-type of influenza B virus, the lower susceptibility to the R152K mutation has been reported. Better understanding of oseltamivir efficiency and resistance toward the influenza B NA wild-type and R152K mutant, respectively, could be useful for rational drug design. Here, two complex systems of wild-type and R152K NAs with oseltamivir bound were studied using molecular dynamics (MD) simulations. Based on 5-ns MD simulation, the loss of notable hydrogen bond and decrease in per-residue decomposition energy from the mutated residue K152 contributed to drug compared to those of R152 in wildtype were found to be a primary source of high-level of oseltamivir resistance due to the R152K mutation.

Keywords: Influenza B neuraminidase, Molecular dynamics simulation, Oseltamivir resistance, R152K mutant

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Authors: D. Toghraie, A. R. Azimian

Abstract:

In this paper, the Lennard -Jones potential is applied to molecules of liquid argon as well as its vapor and platinum as solid surface in order to perform a non-equilibrium molecular dynamics simulation to study the microscopic aspects of liquid-vapor-solid interactions. The channel is periodic in x and y directions and along z direction it is bounded by atomic walls. It was found that density of the liquids near the solid walls fluctuated greatly and that the structure was more like a solid than a liquid. This indicates that the interactions of solid and liquid molecules are very strong. The resultant surface tension, liquid density and vapor density are found to be well predicted when compared with the experimental data for argon. Liquid and vapor densities were found to depend on the cutoff radius which induces the use of P3M (particle-particle particle-mesh) method which was implemented for evaluation of force and surface tension.

Keywords: Lennard-Jones Potential, Molecular DynamicsSimulation, Periodic Boundary Conditions (PBC), Non-EquilibriumMolecular Dynamics (NEMD).

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