Search results for: thermodynamic analysis

Authors: A. E. Kobryn

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We present both descriptive and predictive modeling of structural properties of blends of PCBM or organic-inorganic hybrid perovskites of the type CH3NH3PbX3 (X=Cl, Br, I) with P3HT, P3BT or squaraine SQ2 dye sensitizer, including adsorption on TiO2 clusters having rutile (110) surface. In our study, we use a methodology that allows computing the microscopic structure of blends on the nanometer scale and getting insight on miscibility of its components at various thermodynamic conditions. The methodology is based on the integral equation theory of molecular liquids in the reference interaction site representation/model (RISM) and uses the universal force field. Input parameters for RISM, such as optimized molecular geometries and charge distribution of interaction sites, are derived with the use of the density functional theory methods. To compare the diffusivity of the PCBM in binary blends with P3HT and P3BT, respectively, the study is complemented with MD simulation. A very good agreement with experiment and the reports of alternative modeling or simulation is observed for PCBM in P3HT system. The performance of P3BT with perovskites, however, seems as expected. The calculated nanoscale morphologies of blends of P3HT, P3BT or SQ2 with perovskites, including adsorption on TiO2, are all new and serve as an instrument in rational design of organic/hybrid photovoltaics. They are used in collaboration with experts who actually make prototypes or devices for practical applications.

Keywords: multiscale theory and modeling, nanoscale morphology, organic-inorganic halide perovskites, three dimensional distribution

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Authors: Sonam Kumari

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Tuberculosis is the deadliest disease worldwide. Millions of people lose their lives every year due to this disease. It has turned lethal due to the erratic nature of its causative organism, Mycobacterium tuberculosis (Mtb). Mtb tends to enter into an inactive, dormant state and emerge to replicating state upon encountering favorable conditions. The mechanism by which Mtb switches from the dormant state to the replicative form is still poorly characterized. Proteome studies have given us an insight into the role of certain proteins in giving stupendous virulence to Mtb, but numerous dotsremain unconnected and unaccounted. The WhiB family of proteins is one such protein that is associated with developmental processes in actinomycetes. Mtb has seven such proteins (WhiB1 to WhiB7). WhiB proteins are transcriptional regulators; they regulate various essential genes of Mtbby binding to their promoter DNA. Biophysical parameters of the effect of DNA binding on WhiB proteins has not yet been appropriately characterized. Interaction with DNA induces conformational changes in the WhiB proteins, confirmed by steady-state fluorescence and circular dichroism spectroscopy. ITC has deduced thermodynamic parameters and the binding affinity of the interaction. Since these transcription factors are highly unstable in vitro, their stability and solubility were enhanced by the co-expression of molecular chaperones. The present study findings help determine the conditions under which the WhiB proteins interact with their interacting partner and the factors that influence their binding affinity. This is crucial in understanding their role in regulating gene expression in Mtbandin targeting WhiB proteins as a drug target to cure TB.

Keywords: mycobacterium tuberculosis, TB, whiB proteins, ITC

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Authors: Javier Delgado-Gonzaga, Wilfrido Rivera, David Juárez-Romero

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Cooling and water purification are processes that have contributed to the economic and social development of the modern world. However, these processes require a significant amount of energy globally. Nowadays, absorption heat pumps have been studied with great interest since they are capable of producing cooling and/or purifying water from low-temperature energy sources such as industrial waste heat or renewable energy. In addition, absorption heat pumps require negligible amounts of electricity for their operation and generally use working fluids that do not represent a risk to the environment. The objective of this work is to evaluate a system that integrates an absorption heat transformer and an absorption cooling system to produce fresh water and cooling from a low-temperature heat source. Both cycles operate with the working pair LiBr-H2O. The integration is possible through the interaction of the LiBr-H2O solution streams between both cycles and also by recycling heat from the absorption heat transformer to the absorption cooling system. Mathematical models were developed to compare the performance of four different configurations. The results showed that the configuration in which the hottest streams of LiBr-H2O solution preheated the coldest streams in the economizers of both cycles was one that achieved the best performance. The interaction of the solution currents and the heat recycling analyzed in this work serves as a record of the possibilities of integration between absorption cycles for cogeneration.

Keywords: absorption heat transformer, absorption cooling system, water desalination, integrated system

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Authors: Stefano Frassinelli, Alessandro Niccolai, Riccardo E. Zich

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Diving is an important Olympic sport. In this sport, the effective performance of the athlete is related to his capability to interact correctly with the springboard. In fact, the elevation of the jump and the correctness of the dive are influenced by the vibrations of the board. In this paper, the vibrations of the springboard will be analyzed by means of typical tools for vibration analysis: Firstly, a modal analysis will be done on two different models of the springboard, then, these two model and another one will be analyzed with a time analysis, done integrating the equations of motion od deformable bodies. All these analyses will be compared with experimental data measured on a real springboard by means of a 6-axis accelerometer; these measurements are aimed to assess the models proposed. The acquired data will be analyzed both in frequency domain and in time domain.

Keywords: springboard analysis, modal analysis, time domain analysis, vibrations

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Authors: M. Tassi, E. Dotsika, P. Karalis, A. Trantalidou, A. Mazarakis Ainian

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The Kythnos Island in Greece is of particular archaeological interest, as it has been inhabited from the 12th BC until the 7th AD. From island excavations, numerous faunal and human skeletal remains have been recovered. This work is the first attempt at the paleoenvironmental reconstruction of the island via stable isotope analysis. Specifically, we perform 13C and 18O isotope analysis in faunal bone apatite in order to investigate the climate conditions that prevailed in the area. Additionally, we conduct 13C and 15N isotope analysis in faunal bone collagen, which will constitute the baseline for the subsequent diet reconstruction of the ancient Kythnos population.

Keywords: stable isotopes analysis, bone collagen stable isotope analysis, bone apatite stable isotope analysis, paleodiet, palaeoclimate

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Authors: A. B. Bolkhir, A. Elshafie, T. K. Yousif

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This paper highlights the methods of error estimation in finite element analysis (FEA) results. It indicates that the modeling error could be eliminated by performing finite element analysis with successively finer meshes or by extrapolating response predictions from an orderly sequence of relatively low degree of freedom analysis results. In addition, the paper eliminates the round-off error by running the code at a higher precision. The paper provides application in finite element analysis results. It draws a conclusion based on results of application of methods of error estimation.

Keywords: finite element analysis (FEA), discretization error, round-off error, mesh refinement, richardson extrapolation, monotonic convergence

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Authors: Austyn Snowden

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Aim: To examine the construct validity of the Trait Emotional Intelligence Questionnaire Short form. Background: Emotional intelligence involves the identification and regulation of our own emotions and the emotions of others. It is therefore a potentially useful construct in the investigation of recruitment and retention in nursing and many questionnaires have been constructed to measure it. Design: Secondary analysis of existing dataset of responses to TEIQue-SF using concurrent application of Rasch analysis and confirmatory factor analysis. Method: First year undergraduate nursing and computing students completed Trait Emotional Intelligence Questionnaire-Short Form. Responses were analysed by synthesising results of Rasch analysis and confirmatory factor analysis.

Keywords: emotional intelligence, rasch analysis, factor analysis, nurse recruiters

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Authors: Lei Bi, Yunpeng Jiao, Chunjiang Liu, Jianhua Chen, Wei Ge

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Two energy paths are proposed from thermodynamic viewpoints. Energy consumption means total power input to the specific system, and it can be decomposed into energy retention and energy dissipation. Energy retention is the variation of accumulated mechanical energy in the system, and energy dissipation is the energy converted to heat by irreversible processes. Based on the Computational Fluid Dynamics-Discrete Element Method (CFD-DEM) framework, different energy terms are quantified from the specific flow elements of fluid cells and particles as well as their interactions with the wall. Direct energy consumption statistics are carried out for both cold and hot flow in gas-solid fluidization systems. To clarify the statistic method, it is necessary to identify which system is studied: the particle-fluid system or the particle sub-system. For the cold flow, the total energy consumption of the particle sub-system can predict the onset of bubbling and turbulent fluidization, while the trends of local energy consumption can reflect the dynamic evolution of mesoscale structures. For the hot flow, different heat transfer mechanisms are analyzed, and the original solver is modified to reproduce the experimental results. The influence of the heat transfer mechanisms and heat source on energy consumption is also investigated. The proposed statistic method has proven to be energy-conservative and easy to conduct, and it is hopeful to be applied to other multiphase flow systems.

Keywords: energy consumption statistic, gas-solid fluidization, CFD-DEM, regime transition, heat transfer mechanism

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Authors: Pingping Lin, Xudong Luo

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Natural language often conveys emotions of speakers. Therefore, sentiment analysis on what people say is prevalent in the field of natural language process and has great application value in many practical problems. Thus, to help people understand its application value, in this paper, we survey various applications of sentiment analysis, including the ones in online business and offline business as well as other types of its applications. In particular, we give some application examples in intelligent customer service systems in China. Besides, we compare the applications of sentiment analysis on Twitter, Weibo, Taobao and Facebook, and discuss some challenges. Finally, we point out the challenges faced in the applications of sentiment analysis and the work that is worth being studied in the future.

Keywords: application, natural language processing, online comments, sentiment analysis

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Authors: Y. Mateyshina, A.Ulihin, N.Uvarov

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Electrolytes with different type of charge carrier can find widely application in different using, e.g. sensors, electrochemical equipments, batteries and others. One of important components ensuring stable functioning of the equipment is electrolyte. Electrolyte has to be characterized by high conductivity, thermal stability, and wide electrochemical window. In addition to many advantageous characteristic for liquid electrolytes, the solid state electrolytes have good mechanical stability, wide working range of temperature range. Thus search of new system of solid electrolytes with high conductivity is an actual task of solid state chemistry. Families of alkali perchlorates and nitrates have been investigated by us earlier. In literature data about transport properties of alkali nitrites are absent. Nevertheless, alkali nitrites MeNO2 (Me= Li+, Na+, K+, Rb+ and Cs+), except for the lithium salt, have high-temperature phases with crystal structure of the NaCl-type. High-temperature phases of nitrites are orientationally disordered, i.e. non-spherical anions are reoriented over several equivalents directions in the crystal lattice. Pure lithium nitrite LiNO2 is characterized by ionic conductivity near 10-4 S/cm at 180°C and more stable as compared with lithium nitrate and can be used as a component for synthesis of composite electrolytes. In this work composite solid electrolytes in the binary system LiNO2 - A (A= MgO, -Al2O3, Fe2O3, CeO2, SnO2, SiO2) were synthesized and their structural, thermodynamic and electrical properties investigated. Alkali nitrite was obtained by exchange reaction from water solutions of barium nitrite and alkali sulfate. The synthesized salt was characterized by X-ray powder diffraction technique using D8 Advance X-Ray Diffractometer with Cu K radiation. Using thermal analysis, the temperatures of dehydration and thermal decomposition of salt were determined.. The conductivity was measured using a two electrode scheme in a forevacuum (6.7 Pa) with an HP 4284A (Precision LCR meter) in a frequency range 20 Hz < ν < 1 MHz. Solid composite electrolytes LiNO2 - A A (A= MgO, -Al2O3, Fe2O3, CeO2, SnO2, SiO2) have been synthesized by mixing of preliminary dehydrated components followed by sintering at 250°C. In the series of nitrite of alkaline metals Li+-Cs+, the conductivity varies not monotonically with increasing radius of cation. The minimum conductivity is observed for KNO2; however, with further increase in the radius of cation in the series, the conductivity tends to increase. The work was supported by the Russian Foundation for Basic research, grant #14-03-31442.

Keywords: conductivity, alkali nitrites, composite electrolytes, transport properties

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Authors: Iman Farasat, Howard M. Salis

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Engineered genetic circuits reprogram cellular behavior to act as living computers with applications in detecting cancer, creating self-controlling artificial tissues, and dynamically regulating metabolic pathways. Phenemenological models are often used to simulate and design genetic circuit behavior towards a desired behavior. While such models assume that each circuit component’s function is modular and independent, even small changes in a circuit (e.g. a new promoter, a change in transcription factor expression level, or even a new media) can have significant effects on the circuit’s function. Here, we use statistical thermodynamics to account for the several factors that control transcriptional regulation in bacteria, and experimentally demonstrate the model’s accuracy across 825 measurements in several genetic contexts and hosts. We then employ our first principles model to design, experimentally construct, and characterize a family of signal amplifying genetic circuits (genetic OpAmps) that expand the dynamic range of cell sensors. To develop these models, we needed a new approach to measuring the in vivo binding free energies of transcription factors (TFs), a key ingredient of statistical thermodynamic models of gene regulation. We developed a new high-throughput assay to measure RNA polymerase and TF binding free energies, requiring the construction and characterization of only a few constructs and data analysis (Figure 1A). We experimentally verified the assay on 6 TetR-homolog repressors and a CRISPR/dCas9 guide RNA. We found that our binding free energy measurements quantitatively explains why changing TF expression levels alters circuit function. Altogether, by combining these measurements with our biophysical model of translation (the RBS Calculator) as well as other measurements (Figure 1B), our model can account for changes in TF binding sites, TF expression levels, circuit copy number, host genome size, and host growth rate (Figure 1C). Model predictions correctly accounted for how these 8 factors control a promoter’s transcription rate (Figure 1D). Using the model, we developed a design framework for engineering multi-promoter genetic circuits that greatly reduces the number of degrees of freedom (8 factors per promoter) to a single dimensionless unit. We propose the Ptashne (Pt) number to encapsulate the 8 co-dependent factors that control transcriptional regulation into a single number. Therefore, a single number controls a promoter’s output rather than these 8 co-dependent factors, and designing a genetic circuit with N promoters requires specification of only N Pt numbers. We demonstrate how to design genetic circuits in Pt number space by constructing and characterizing 15 2-repressor OpAmp circuits that act as signal amplifiers when within an optimal Pt region. We experimentally show that OpAmp circuits using different TFs and TF expression levels will only amplify the dynamic range of input signals when their corresponding Pt numbers are within the optimal region. Thus, the use of the Pt number greatly simplifies the genetic circuit design, particularly important as circuits employ more TFs to perform increasingly complex functions.

Keywords: transcription factor, synthetic biology, genetic circuit, biophysical model, binding energy measurement

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Authors: Alemayehu Ambaw, Matia Mukama, Umezuruike Linus Opara

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This study introduces a comprehensive method for designing ventilated corrugated fiberboard carton for fresh fruit packaging utilising virtual prototyping. The technique efficiently assesses and analyses the mechanical and thermal capabilities of fresh fruit packing boxes prior to making production investments. Comprehensive structural, aerodynamic, and thermodynamic data from designs were collected and evaluated in comparison to real-world packaging needs. Physical prototypes of potential designs were created and evaluated afterward. The virtual prototype is created with computer-aided graphics, computational structural dynamics, and computational fluid dynamics technologies. The virtual prototyping quickly generated data on carton compression strength, airflow resistance, produce cooling rate, spatiotemporal temperature, and product quality map in the cold chain within a few hours. Six distinct designs were analysed. All the various carton designs showed similar effectiveness in preserving the quality of the goods. The innovative packaging box design is more compact, resulting in a higher freight density of 1720 kg more fruit per reefer compared to the commercial counterpart. The precooling process was improved, resulting in a 17% increase in throughput and a 30% reduction in power usage.

Keywords: postharvest, container logistics, space/volume usage, computational method, packaging technology

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Authors: Pallavi Roe

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Violent crime is a significant public safety concern in urban areas across the United States, and Washington, DC, is no exception. This research discusses the prevalence and types of crime, particularly violent crime, in Washington, DC, along with the factors contributing to the high rate of violent crime in the city, including poverty, inequality, access to guns, and racial disparities. The organizations working towards ensuring safety in neighborhoods are also listed. The proposal to perform spatial and temporal analysis on violent crime and the use of guns in crime analysis is presented to identify patterns and trends to inform evidence-based interventions to reduce violent crime and improve public safety in Washington, DC. The stakeholders for crime analysis are also discussed, including law enforcement agencies, prosecutors, judges, policymakers, and the public. The anticipated result of the spatial and temporal analysis is to provide stakeholders with valuable information to make informed decisions about preventing and responding to violent crimes.

Keywords: crime analysis, spatial analysis, temporal analysis, violent crime

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Authors: Jie Liu, Xudong Luo, Pingping Lin, Yifan Fan

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Facebook, Twitter, Weibo, and other social media and significant e-commerce sites generate a massive amount of online texts, which can be used to analyse people’s opinions or sentiments for better decision-making. So, sentiment analysis, especially fine-grained sentiment analysis, is a very active research topic. In this paper, we survey various methods for fine-grained sentiment analysis, including traditional sentiment lexicon-based methods, machine learning-based methods, and deep learning-based methods in aspect/target/attribute-based sentiment analysis tasks. Besides, we discuss their advantages and problems worthy of careful studies in the future.

Keywords: sentiment analysis, fine-grained, machine learning, deep learning

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Authors: A. B. Robert, Adam Pramadia, Calvin Andika

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The main purpose of this study is to explore consumer loyalty characteristic of mobile phone category in Indonesia. Second, this research attempts to identify consumer segment and to explore their profile in each segment as the basis of marketing strategy formulation. This study used some tools of multivariate analysis such as discriminant analysis and cluster analysis. Discriminate analysis used to discriminate consumer loyal and not loyal by using particular variables. Cluster analysis used to reveal various segment in mobile phone category. In addition to having better customer understanding in each segment, this study used descriptive analysis and cross tab analysis in each segment defined by cluster analysis. This study expected several findings. First, consumer can be divided into two large group of loyal versus not loyal by set of variables. Second, this study identifies customer segment in mobile phone category. Third, exploring customer profile in each segment that has been identified. This study answer a call for additional empirical research into different product categories. Therefore, a replication research is advisable. By knowing the customer loyalty characteristic, and deep analysis of their consumption behavior and profile for each segment, this study is very advisable for high impact marketing strategy development. This study contributes body of knowledge by adding empirical study of consumer loyalty, segmentation analysis in mobile phone category by multiple brand analysis.

Keywords: customer loyalty, segmentation, marketing strategy, discriminant analysis, cluster analysis, mobile phone

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Authors: Lucian Mocan, Flaviu Tabaran, Teodora Mocan, Cristian Matea, Cornel Iancu

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We present method of Gold Nanoparticle enhanced laser thermal ablation of HepG2 cells (Human hepatocellular liver carcinoma cell line), based on a simple gold nanoparticle carrier system, such as serum albumin (BSA), and demonstrate its selective therapeutic efficacy. Hyperspectral, contrast phase, and confocal microscopy combined immunochemical staining were used to demonstrate the selective internalization of HSA-GNPs via Gp60 receptors and the caveolin-mediated endocytosis inside HepG2 cells. We examined the ability of laser-activated carbon nanotubes to induce Hsp70 expression using confocal microscopy. Hep G2 cells heat-shocked (laser activated BSA-GNPs) to 42°C demonstrated an up-regulation of Hsp70 compared with control cells (BSA-GNPs treated cells without laser), which showed no detectable constitutive expression of Hsp70. We observed a time-dependent induction in Hsp70 expression in Hep G2 treated with BSA-GNPs and LASER irradiated. The post-irradiation apoptotic rate of HepG2 cells treated with HSA-GNPs ranged from 88.24% (for 50 mg/L) at 60 seconds, while at 30 minute the rate increased to 92.34% (50 mg/L). These unique results may represent a major step in liver cancer treatment using nanolocalized thermal ablation by laser heating.

Keywords: gold nanoparticles, liver cancer, albumin, laser irradiation

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Authors: Abdallah Bouguettoucha, Derradji Chebli, Tariq Yahyaoui, Hichem Attout

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The effect of acid -basic treatment of lingocellulosic material (forest wastes wild carob) on Ethyl violet adsorption was investigated. It was found that surface chemistry plays an important role in Ethyl violet (EV) adsorption. HCl treatment produces more active acidic surface groups such as carboxylic and lactone, resulting in an increase in the adsorption of EV dye. The adsorption efficiency was higher for treated of lingocellulosic material with HCl than for treated with KOH. Maximum biosorption capacity was 170 and 130 mg/g, for treated of lingocellulosic material with HCl than for treated with KOH at pH 6 respectively. It was also found that the time to reach equilibrium takes less than 25 min for both treated materials. The adsorption of basic dye (i.e., ethyl violet or basic violet 4) was carried out by varying some process parameters, such as initial concentration, pH and temperature. The adsorption process can be well described by means of a pseudo-second-order reaction model showing that boundary layer resistance was not the rate-limiting step, as confirmed by intraparticle diffusion since the linear plot of Qt versus t^0.5 did not pass through the origin. In addition, experimental data were accurately expressed by the Sips equation if compared with the Langmuir and Freundlich isotherms. The values of ΔG° and ΔH° confirmed that the adsorption of EV on acid-basic treated forest wast wild carob was spontaneous and endothermic in nature. The positive values of ΔS° suggested an irregular increase of the randomness at the treated lingocellulosic material -solution interface during the adsorption process.

Keywords: adsorption, isotherm models, thermodynamic parameters, wild carob

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Authors: Jemai Rabeb, Benhmidene Ali, Hidouri Khaoula, Chaouachi Bechir

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The diffusion-absorption refrigeration cycle consists of a generator bubble pump, an absorber, an evaporator and a condenser, and usually operates with ammonia/water/ hydrogen or helium as the working fluid. The aim of this paper is to study the stability problem a bubble pump. In fact instability can caused a reduction of bubble pump efficiency. To achieve this goal, we have simulated the behaviour of two-phase flow in a bubble pump by using a drift flow model. Equations of a drift flow model are formulated in the transitional regime, non-adiabatic condition and thermodynamic equilibrium between the liquid and vapour phases. Equations resolution allowed to define void fraction, and liquid and vapour velocities, as well as pressure and mixing enthalpy. Ammonia-water mixing is used as working fluid, where ammonia mass fraction in the inlet is 0.6. Present simulation is conducted out for a heating flux of 2 kW/m² to 5 kW/m² and bubble pump tube length of 1 m and 2.5 mm of inner diameter. Simulation results reveal oscillations of vapour and liquid velocities along time. Oscillations decrease with time and with heat flux. For sufficient time the steady state is established, it is characterised by constant liquid velocity and void fraction values. However, vapour velocity does not have the same behaviour, it increases for steady state too. On the other hand, pressure drop oscillations are studied.

Keywords: bubble pump, drift flow model, instability, simulation

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Authors: Mohamed Razi Nalim, Shahrzad Ghadiri

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With current concerns regarding global warming, demand for a society with greater environmental awareness significantly increases. With gradual development in hybrid and electric vehicles and the availability of renewable energy resources, increasing efficiency in fossil fuel and combustion engines seems a faster solution toward sustainability and reducing greenhouse gas emissions. This paper aims to provide a comprehensive review of recent progress in wave rotor combustor, one of the combustion concepts with considerable potential to improve power output and emission standards. A wave rotor is an oscillatory flow device that uses the unsteady gas dynamic concept to transfer energy by generating pressure waves. From a thermodynamic point of view, unlike conventional positive-displacement piston engines which follow the Brayton cycle, wave rotors offer higher cycle efficiency due to pressure gain during the combustion process based on the Humphrey cycle. First, the paper covers all recent and ongoing computational and experimental studies around the world with a quick look at the milestones in the history of wave rotor development. Second, the main similarity and differences in the ignition system of the wave rotor with piston engines are considered. Also, the comparison is made with another pressure gain device, rotating detonation engines. Next, the main challenges and research needs for wave rotor combustor commercialization are discussed.

Keywords: wave rotor combustor, unsteady gas dynamic, pre-chamber jet ignition, pressure gain combustion, constant-volume combustion

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Authors: Chothmal, Basant Agarwal

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Sentiment analysis means to classify a given review document into positive or negative polar document. Sentiment analysis research has been increased tremendously in recent times due to its large number of applications in the industry and academia. Sentiment analysis models can be used to determine the opinion of the user towards any entity or product. E-commerce companies can use sentiment analysis model to improve their products on the basis of users’ opinion. In this paper, we propose a new One-class Support Vector Machine (One-class SVM) based sentiment analysis model for movie review documents. In the proposed approach, we initially extract features from one class of documents, and further test the given documents with the one-class SVM model if a given new test document lies in the model or it is an outlier. Experimental results show the effectiveness of the proposed sentiment analysis model.

Keywords: feature selection methods, machine learning, NB, one-class SVM, sentiment analysis, support vector machine

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Authors: Jatupon Em-Udom, Nirand Pisutha-Arnond

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The phase-field-crystal, PFC, approach is a density-functional-type material model with an atomic resolution on a diffusive timescale. Spatially, the model incorporates periodic nature of crystal lattices and can naturally exhibit elasticity, plasticity and crystal defects such as grain boundaries and dislocations. Temporally, the model operates on a diffusive timescale which bypasses the need to resolve prohibitively small atomic-vibration time steps. The PFC model has been used to study many material phenomena such as grain growth, elastic and plastic deformations and solid-solid phase transformations. In this study, the pressure-controlled dynamic equation for the PFC model was developed to simulate a single-component system under externally applied pressure; these coupled equations are important for studies of deformable systems such as those under constant pressure. The formulation is based on the non-equilibrium thermodynamics and the thermodynamics of crystalline solids. To obtain the equations, the entropy variation around the equilibrium point was derived. Then the resulting driving forces and flux around the equilibrium were obtained and rewritten as conventional thermodynamic quantities. These dynamics equations are different from the recently-proposed equations; the equations in this study should provide more rigorous descriptions of the system dynamics under externally applied pressure.

Keywords: driving forces and flux, evolution equation, non equilibrium thermodynamics, Onsager’s reciprocal relation, phase field crystal model, thermodynamics of single-component solid

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Authors: Neha Parekh, Divya Ladha, Poonam Wadhwani, Nisha Shah

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Nano scaled materials have attracted tremendous interest as corrosion inhibitor due to their high surface area on the metal surfaces. It is well known that the zinc oxide nanoparticles have higher reactivity towards aqueous acidic solution. This work presents a new method to incorporate zinc oxide nanoparticles with white sesame seeds extract (nano-green inhibitor) for corrosion protection of zinc in acidic medium. The morphology of the zinc oxide nanoparticles was investigated by TEM and DLS. The corrosion inhibition efficiency of the green inhibitor and nano-green inhibitor was determined by Gravimetric and electrochemical impedance spectroscopy (EIS) methods. Gravimetric measurements suggested that nano-green inhibitor is more effective than green inhibitor. Furthermore, with the increasing temperature, inhibition efficiency increases for both the inhibitors. In addition, it was established the Temkin adsorption isotherm fits well with the experimental data for both the inhibitors. The effect of temperature and Temkin adsorption isotherm revealed Chemisorption mechanism occurring in the system. The activation energy (Ea) and other thermodynamic parameters for inhibition process were calculated. The data of EIS showed that the charge transfer controls the corrosion process. The surface morphology of zinc metal (specimen) in absence and presence of green inhibitor and nano-green inhibitor were performed using Scanning Electron Microscopy (SEM) and Atomic Force Microscopy (AFM) techniques. The outcomes indicated a formation of a protective layer over zinc metal (specimen).

Keywords: corrosion, green inhibitor, nanoparticles, zinc

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Authors: Hasan Fatih Ertuğrul, Beytullah Okur, Huseyin Üvet, Kadir Erkan

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The objective of this paper is to analyze a 4-pole hybrid magnetic levitation system by using 3D finite element and analytical methods. The magnetostatic analysis of the system is carried out by using ANSYS MAXWELL-3D package. An analytical model is derived by magnetic equivalent circuit (MEC) method. The purpose of magnetostatic analysis is to determine the characteristics of attractive force and rotational torques by the change of air gap clearances, inclination angles and current excitations. The comparison between 3D finite element analysis and analytical results are presented at the rest of the paper.

Keywords: yoke hybrid electromagnet, 3D finite element analysis, magnetic levitation system, magnetostatic analysis

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Authors: Ju-Young Hwang, Hyo-Gyoung Kwak

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This paper introduces a numerical analysis method for reinforced-concrete (RC) structures exposed to fire and compares the result with experimental results. The proposed analysis method for RC structure under the high temperature consists of two procedures. First step is to decide the temperature distribution across the section through the heat transfer analysis by using the time-temperature curve. After determination of the temperature distribution, the nonlinear analysis is followed. By considering material and geometrical nonlinearity with the temperature distribution, nonlinear analysis predicts the behavior of RC structure under the fire by the exposed time. The proposed method is validated by the comparison with the experimental results. Finally, prediction model to describe the status of after-cooling concrete can also be introduced based on the results of additional experiment. The product of this study is expected to be embedded for smart structure monitoring system against fire in u-City.

Keywords: RC, high temperature, after-cooling analysis, nonlinear analysis

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Authors: Syed Ahzam Tariq, Atharva Modi

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This paper presents a probabilistic analysis of the safety of water tube boilers using fault tree analysis (FTA). A fault tree has been constructed by considering all possible areas where a malfunction could lead to a boiler accident. Boiler accidents are relatively rare, causing a scarcity of data. The fuzzy approach is employed to perform a quantitative analysis, wherein theories of fuzzy logic are employed in conjunction with expert elicitation to calculate failure probabilities. The Fuzzy Fault Tree Analysis (FFTA) provides a scientific and contingent method to forecast and prevent accidents.

Keywords: fault tree analysis water tube boiler, fuzzy probability score, failure probability

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Authors: Habtamu Anagaw Muluneh, Gebregziabher Kahsay, Tamiru Negussie

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Theoretical study of the density of state, condensation energy, specific heat, and magnetization in a spin-triplet superconductor are the main goals of this work. Utilizing the retarded double-time temperature-dependent Green's function formalism and building a model Hamiltonian for the system at hand, we were able to derive the expressions for the parameters mentioned above. The phase diagrams are plotted using MATLAB scripts. From the phase diagrams, the density of electrons increases as the excitation energy increases, and the maximum excitation energy is equal to the superconducting gap, but it decreases when the value exceeds the gap and finally becomes the same as the density of the normal state. On the other hand, the condensation energy decreases with the increase in temperature and attains its minimum value at the superconducting transition temperature but increases with the increase in superconducting transition temperature (TC) and finally becomes zero, implying the superconducting energy is equal to the normal state energy. The specific heat increases with the increase in temperature, attaining its maximum value at the TC and then undergoing a jump, showing the presence of a second-order phase transition from the superconducting state to the normal state. Finally, the magnetization of both the itinerant and localized electrons decreases with the increase in temperature and finally becomes zero at TC = 1.6 K and magnetic phase transition temperature T = 2 K, respectively, which results in a magnetic phase transition from a ferromagnetic to a paramagnetic state. Our finding is in good agreement with the previous findings.

Keywords: spin triplet superconductivity, Green’s function, condensation energy, density of state, specific heat, magnetization

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Authors: S. Nqayi, B. Sondezi

Abstract:

A rare-earth-based Sm₂MnRuO₆₊δ (SMRO) double perovskite was prepared using a high-temperature solid-state reaction. The structural, morphological, chemical, thermodynamic, and magnetic properties were measured with X-ray diffraction (XRD), energy dispersive spectroscopy (EDS), X-ray photoemission spectroscopy (XPS), and vibrating sample magnetometer (VSM), respectively. The XRD revealed a tetragonal structure belonging to the I4/mmm space group, number 139, with linear Mn−O−Ru bonds. Replacing the well-studied alkaline earth metal with a rare-earth element increased the Mn-O bond length difference between the shorter equatorial (Mn-Oab) and the axial (Mn-Oc) bonds by approximately 6.3%. The elemental composition showed an O-rich double perovskite with a Ru deficit, which encourages the formation of a Ru⁶⁺ (d²) state. XPS spectra of Sm-3d, Ru-3d, and Mn-2p revealed the coexistence of a double oxidation state for each cation; Sm²⁺, Sm³⁺, Ru³⁺, Ru⁶⁺, Mn²⁺ , and Mn³⁺, in varying proportions. Entropy studies showed drastic ordering of spins at low temperatures (up to 12.4 K), whilst increasing temperatures above this point resulted in a drastic increase of disorder of the spins (up to 43.26 K), beyond which a constant slope of entropy is observed. Magnetic measurements revealed two magnetic ground states at TN = 12.4 K and TC = 43.3 K ordering antiferromagnetically (AFM) and ferromagnetically (FM), respectively. Kneller fit further showed that the materials become completely paramagnetic at TB = 88.1 K, (the blocking temperature). The existence of ferromagnetic (FM) super-exchange coupling in this work originating from Mn³⁺ (t³₂𝓰e¹𝓰)−O−Ru³⁺ (t⁵₂𝓰e⁰𝓰) and Mn²⁺ (t³₂𝓰e²𝓰−O−Ru⁶⁺ (t²₂𝓰e⁰𝓰) which plays an important role in suppressing the Mn/Ru−O−Mn/Ru antiferromagnetic (AFM) interactions.

Keywords: solid-state reaction, super-exchange coupling, ferromagnetic, Kneller’s law, entropy

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Authors: E. S. Kozlyakova, A. A. Eliseev, A. V. Moskin, A. Y. Akhrorov, P. S. Berdonosov, V. A. Dolgikh, K. N. Denisova, P. Lemmens, B. Rahaman, S. Das, T. Saha-Dasgupta, A. N. Vasiliev, O. S. Volkova

Abstract:

Considerable attention has been paid recently to FeTe₂O₅Cl due to reduced dimensionality and frustration in the magnetic subsystem, succession of phase transitions, and multiferroicity. The efforts to grow its selenite sibling resulted in mixed halide compound, Fe(Te₁.₅Se₀.₅)O₅Cl, which was found crystallizing in a new structural type and possessing properties drastically different from those of a parent system. Hereby we report the studies of magnetization M and specific heat Cₚ, combined with Raman spectroscopy and density functional theory calculations in Fe(Te₁.₅Se₀.₅)O₅Cl. Its magnetic subsystem features weakly coupled Fe³⁺ - Fe³⁺ dimers showing the regime of short-range correlations at TM ~ 70 K and long-range order at TN = 22 K. In a magnetically ordered state, sizable spin-orbital interactions lead to a small canting of Fe³⁺ moments. The density functional theory calculations of leading exchange interactions were found in agreement with measurements of thermodynamic properties and Raman spectroscopy. Besides, because of the relatively large magnetic moment of the Fe³⁺ ion, we found that magnetic dipole-dipole interactions contribute significantly to experimentally observed orientation of magnetization easy axis in ac-plane. As a conclusion, we suggest a model of magnetic subsystem in magnetically ordered state of Fe(Te₁.₅Se₀.₅)O₅Cl based on a model of interacting dimers.

Keywords: dipole-dipole interactions, low dimensional magnetism, selenite, spin canting

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Authors: Emil F. Khisamutdinov

Abstract:

Development of functional materials undergoing structural transformations in response to an external stimulus such as environmental changes (pH, temperature, etc.), the presence of particular proteins, or short oligonucleotides are of great interest for a variety of applications ranging from medicine to electronics. The dynamic operations of most nucleic acid (NA) devices, including circuits, nano-machines, and biosensors, rely on networks of NA strand displacement processes in which an external or stimulus strand displaces a target strand from a DNA or RNA duplex. The rate of strand displacement can be greatly increased by the use of “toeholds,” single-stranded regions of the target complex to which the invading strand can bind to initiate the reaction, forming additional base pairs that provide a thermodynamic driving force for transformation. Herein, we developed a highly robust nanoparticle shape transition, sequentially transforming DNA polygons from one shape to another using the toehold-mediated DNA strand displacement technique. The shape transformation was confirmed by agarose gel electrophoresis and atomic force microscopy. Furthermore, we demonstrate that our approach is applicable for RNA shape transformation from triangle to square, which can be detected by fluorescence emission from malachite green binding RNA aptamer. Using gel-shift and fluorescence assays, we demonstrated efficient transformation occurs at isothermal conditions (37°C) that can be implemented within living cells as reporter molecules. This work is intended to provide a simple, cost-effective, and straightforward model for the development of biosensors and regulatory devices in nucleic acid nanotechnology.

Keywords: RNA nanotechnology, bionanotechnology, toehold mediated DNA switch, RNA split fluorogenic aptamers

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Authors: Peter Thissen

Abstract:

In this work, we report about the influence of the chemical potential of water on the carbonation reaction of wollastonite (CaSiO3) as model surface of cement and concrete. Total energy calculations based on density functional theory (DFT) combined with kinetic barrier predictions based on nudge elastic band (NEB) method show that the exposure of the water-free wollastonite surface to CO2 results in a barrier-less carbonation. CO2 reacts with the surface oxygen and forms carbonate (CO32-) complexes together with a major reconstruction of the surface. The reaction comes to a standstill after one carbonate monolayer has been formed. In case one water monolayer is covering the wollastonite surface, the carbonation is no more barrier-less, yet ending in a localized monolayer. Covered with multilayers of water, the thermodynamic ground state of the wollastonite completely changes due to a metal-proton exchange reaction (MPER, also called early stage hydration) and Ca2+ ions are partially removed from solid phase into the H2O/wollastonite interface. Mobile Ca2+ react again with CO2 and form carbonate complexes, ending in a delocalized layer. By means of high resolution time-of-flight secondary-ion mass-spectroscopy images (ToF-SIMS), we confirm that hydration can lead to a partially delocalization of Ca2+ ions on wollastonite surfaces. Finally, we evaluate the impact of our model surface results by means of Low Energy Ion Scattering (LEIS) spectroscopy combined with careful discussion about the competing reactions of carbonation vs. hydration.

Keywords: Calcium-silicate, carbonation, hydration, metal-proton exchange reaction

Procedia PDF Downloads 363