Search results for: quantum chemical calculation

Authors: Oscar F. Toro, Alexia Pardo Figueroa, Brigitte M. Larico

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The development of new processes in the textile industry entails designing methodologies to select adequate supplies that fit these new processes requirements. This paper presents a methodology to select chemicals that fulfill a new process technical specifications. The proposed methodology involves three major phases: (1) Data collection of chemical products, (2) Qualitative pre-selection and (3) Laboratory tests. We have applied this methodology to the selection of a binder which will form a protective film above the textile fibers and bond them. Our findings were that, there exist five possible products that can be used in our new process: Arkofil, Elvanol, Size plus A, Size plus AC and Starch. This new methodology has both qualitative and experimental variables, and can be used to select supplies for new textile processes.

Keywords: binder, chemical products, selection methodology, textile supplies, textile fiber

Procedia PDF Downloads 274

Authors: S. Jursová, P. Pustějovská, S. Brožová, J. Bilík

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The paper deals with possibilities of interpretation of iron ore reducibility tests. It presents a mathematical model developed at Centre ENET, VŠB–Technical University of Ostrava, Czech Republic for an evaluation of metallurgical material of blast furnace feedstock such as iron ore, sinter or pellets. According to the data from the test, the model predicts its usage in blast furnace technology and its effects on production parameters of shaft aggregate. At the beginning, the paper sums up the general concept and experience in mathematical modelling of iron ore reduction. It presents basic equation for the calculation and the main parts of the developed model. In the experimental part, there is an example of usage of the mathematical model. The paper describes the usage of data for some predictive calculation. There are presented material, method of carried test of iron ore reducibility. Then there are graphically interpreted effects of used material on carbon consumption, rate of direct reduction and the whole reduction process.

Keywords: blast furnace technology, iron ore reduction, mathematical model, prediction of iron ore reduction

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Authors: Afiqah Shafify Amran, Siti Aisyah Shamsudin, Nurul Yuziana Mohd Yusof

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Cadmium Sulphide (CdS) from group II-IV quantum dots with good optical properties was successfully synthesized by using the simple colloidal method. Capping them with ligand Polyethylinamine (PEI) alters the surface defect of CdS while, thioglycolic acid (TGA) was added to the reaction as a stabilizer. Due to their cytotoxicity, we decided to conjugate them with the protein cage nanoparticles. In this research, we used capsid of Cowpea Chlorotic Mottle Virus (CCMV) to package the CdS because they have the potential to serve in drug delivery, cell targeting and imaging. Adding Sodium Hydroxide (NaOH) changes the pH of the systems hence the isoelectric charge is adjusted. We have characterized and studied the morphology and the optical properties of CdS and CdS-CCMV by transmitted electron microscopic (TEM), UV-Vis spectroscopy, photoluminescence spectroscopy, UV lamp and Fourier transform infrared spectroscopy (FTIR), respectively. The results obtained suggest that the protein cage nanoparticles do not affect the optical properties of CdS.

Keywords: cadmium sulphide, cowpea chlorotic mottle virus, protein cage nanoparticles, quantum dots

Procedia PDF Downloads 319

Authors: Anthony Chidi Ezika, Gbolahan Joseph Adekoya, Emmanuel Rotimi Sadiku, Yskandar Hamam, Suprakas Sinha Ray

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High-energy-density polymer/ceramic composites require a high breakdown strength and dielectric constant. Interface polarization and electric percolation are responsible for the high dielectric constant. In order to create composite dielectrics, high conductivity ceramic particles are combined with polymers to increase the dielectric constant. In this study, bonding and the non-uniform distribution of charges in the ceramic/ceramic interface zone are investigated using density functional theory (DFT) modeling. This non-uniform distribution of charges is intended to improve the ceramic/ceramic interface's dipole polarization (dielectric response). The interfacial chemical bond formation can also improve the structural stability of the hybrid filler and, consequently, of the composite films. To comprehend the electron-transfer process, the density of state and electron localization function of the PPy with hybrid fillers are also studied. The polymer nanocomposite is anticipated to provide a suitable dielectric response for energy storage applications.

Keywords: energy storage, V₂C/ ZnS hybrid, polypyrrole, MXene, nanocomposite, dielectric

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Authors: Priyanka Lokhande, Ram P. Sawant, Ganesh Kakad, Avinash Kolhatkar

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In order to evaluate the influence of chemical processing on low-stress mechanical properties and fabric hand of worsted cloth, eight worsted suiting fabric samples of balance plain and twill weave were studied. The Kawabata KES-FB system has been used for the measurement of low-stress mechanical properties of before and after chemically processed worsted suiting fabrics. Primary hand values and Total Hand Values (THV) of before and after chemically processed worsted suiting fabrics were calculated using the KES-FB test data. Upon statistical analysis, it is observed that chemical processing has considerable influence on the low-stress mechanical properties and thereby on handle properties of worsted suiting fabrics. Improvement in the Total Hand Values (THV) after chemical processing is experienced in most of fabric samples.

Keywords: low stress mechanical properties, plain and twill weave, total hand value (THV), worsted suiting fabric

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Authors: Justin Zhengjie Tan, Yang Zhao

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Adiabatic Rapid Passage, a popular method of achieving population inversion, is studied in a Rabi dimer model in the presence of noise which acts as a dissipative environment. The integration of the multi-Davydov D2 Ansatz into the time-dependent variational framework enables us to model the intricate quantum system accurately. By influencing the system with a driving field strength resonant with the energy spacing, the probability of adiabatic rapid passage, which is modelled after the Landau Zener model, can be derived along with several other observables, such as the photon population. The effects of a dissipative environment can be reproduced by coupling the system to a common phonon mode. By manipulating the strength and frequency of the driving field, along with the coupling strength of the phonon mode to the qubits, we are able to control the qubits and photon dynamics and subsequently increase the probability of Adiabatic Rapid Passage happening.

Keywords: quantum electrodynamics, adiabatic rapid passage, Landau-Zener transitions, dissipative environment

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Authors: P. Neeraj, Anurag Sharma, Harsukhpreet Singh

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In current years, Brain-Computer Interface (BCI) scheme based on steady-state Visual Evoked Potential (SSVEP) have earned much consideration. This study tries to evolve an SSVEP based BCI scheme that can regulate any gadget mock-up in two unique positions ON and OFF. In this paper, two distinctive gleam frequencies in low-frequency part were utilized to evoke the SSVEPs and were shown on a Liquid Crystal Display (LCD) screen utilizing Lab View. Two stimuli shading, Yellow, and Blue were utilized to prepare the system in SSVEPs. The Electroencephalogram (EEG) signals recorded from the occipital part. Elements of the brain were separated by utilizing discrete wavelet Transform. A prominent system for multilayer system diverse Neural Network Algorithm (NNA), is utilized to characterize SSVEP signals. During training of the network with diverse calculation Regression plot results demonstrated that when Levenberg-Marquardt preparing calculation was utilized the exactness turns out to be 93.9%, which is superior to another training algorithm.

Keywords: brain computer interface, electroencephalography, steady-state visual evoked potential, wavelet transform, neural network

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Authors: Biji Jacob

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Vector quantization algorithm which uses minimum distance calculation for codebook generation, a time consuming calculation performed on each pixel values leads to computation complexity. The codebook is updated by comparing the distance of each vector to their centroid vector and measure for their closeness. In this paper vector quantization is modified based on vector difference algorithm for image enhancement purpose. In the proposed scheme, vector differences between the vectors are considered as the new generation vectors or new codebook vectors. The codebook is updated by comparing the new generation vector with a threshold value having minimum error with the parent vector. The minimum error decides the fitness of each newly generated vector. Thus the codebook is generated in an adaptive manner and the fitness value is determined for the suppression of the degraded portion of the image and thereby leads to the enhancement of the image through the adaptive searching capability of the vector quantization through vector difference algorithm. Experimental results shows that the vector difference scheme efficiently modifies the vector quantization algorithm for enhancing the image with peak signal to noise ratio (PSNR), mean square error (MSE), Euclidean distance (E_dist) as the performance parameters.

Keywords: codebook, image enhancement, vector difference, vector quantization

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Authors: Can Zhang, Qun Li, Yonglin Lei, Zhi Zhu, Dong Guo

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Aiming at the problem of factor screen in distributed collaborative navigation of dense UAV swarm, an efficient distributed collaborative navigation factor screen method is proposed. The method considered the balance between computing load and positioning accuracy. The proposed algorithm utilized the factor graph model to implement a distributed collaborative navigation algorithm. The GNSS information of the UAV itself and the ranging information between the UAVs are used as the positioning factors. In this distributed scheme, a local factor graph is established for each UAV. The positioning factors of nodes with good geometric position distribution and small variance are selected to participate in the navigation calculation. To demonstrate and verify the proposed methods, the simulation and experiments in different scenarios are performed in this research. Simulation results show that the proposed scheme achieves a good balance between the computing load and positioning accuracy in the distributed cooperative navigation calculation of UAV swarm. This proposed algorithm has important theoretical and practical value for both industry and academic areas.

Keywords: screen method, cooperative positioning system, UAV swarm, factor graph, cooperative navigation

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Authors: Delele Worku Ayele, Bing-Joe Hwang

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A method that does not employ hot injection techniques has been developed for the size-tunable synthesis of high-quality CdSe quantum dots (QDs) with a zinc blende structure. In this environmentally benign synthetic route, which uses relatively less toxic precursors, solvents, and capping ligands, CdSe QDs that absorb visible light are obtained. The size of the as-prepared CdSe QDs and, thus, their optical properties can be manipulated by changing the microwave reaction conditions. The QDs are characterized by XRD, TEM, UV-vis, FTIR, time-resolved fluorescence spectroscopy, and fluorescence spectrophotometry. In this approach, the reaction is conducted in open air and at a much lower temperature than in hot injection techniques. The use of microwaves in this process allows for a highly reproducible and effective synthesis protocol that is fully adaptable for mass production and can be easily employed to synthesize a variety of semiconductor QDs with the desired properties. The possible application of the as-prepared CdSe QDs has been also assessed using deposition on TiO2 films.

Keywords: CdSe QDs, Na2SeSO3, microwave (MW), oleic acid, mass production, average life time

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Authors: Tae Gwan Kim, Hyun Kyu Cho, Young Hoon Lee, Young Chul Park

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Foam monitors are devices that are installed on cargo tank decks to suppress cargo area fires in oil tankers or hazardous chemical ship cargo ships. In general, the main design parameter of the foam monitor is the distance of the projection through the foam monitor. In this study, the relationship between flow characteristics and projection distance, depending on the shape was examined. Numerical techniques for fluid analysis of foam monitors have been developed for prediction. The flow pattern of the fluid varies depending on the shape of the flow path of the foam monitor, as the flow losses affecting projection distance were calculated through numerical analysis. The basic shape of the foam monitor was an L shape designed by N Company. The modified model increased the length of the flow path and used the S shape model. The calculation result shows that the L shape, which is the basic shape, has a problem that the force is directed to one side and the vibration and noise are generated there. In order to solve the problem, S-shaped model, which is a change model, was used. As a result, the problem is solved, and the projection distance from the nozzle is improved.

Keywords: CFD, foam monitor, projection distance, moment

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Authors: J. Skibinski, P. Caban, T. Wejrzanowski, K. J. Kurzydlowski

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In the present study numerical simulations of epitaxial growth of gallium nitride in Metal Organic Vapor Phase Epitaxy reactor AIX-200/4RF-S are addressed. The aim of this study was to design the optimal fluid flow and thermal conditions for obtaining the most homogeneous product. Since there are many agents influencing reactions on the crystal growth area such as temperature, pressure, gas flow or reactor geometry, it is difficult to design optimal process. Variations of process pressure and hydrogen mass flow rates have been considered. According to the fact that it’s impossible to determine experimentally the exact distribution of heat and mass transfer inside the reactor during crystal growth, detailed 3D modeling has been used to get an insight of the process conditions. Numerical simulations allow to understand the epitaxial process by calculation of heat and mass transfer distribution during growth of gallium nitride. Including chemical reactions in the numerical model allows to calculate the growth rate of the substrate. The present approach has been applied to enhance the performance of AIX-200/4RF-S reactor.

Keywords: computational fluid dynamics, finite volume method, epitaxial growth, gallium nitride

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Authors: V. Fuis, P. Janicek, T. Navrat

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The global solved problem is the calculation of the parameters of ceramic material from a set of destruction tests of ceramic heads of total hip joint endoprosthesis. The standard way of calculation of the material parameters consists in carrying out a set of 3 or 4 point bending tests of specimens cut out from parts of the ceramic material to be analysed. In case of ceramic heads, it is not possible to cut out specimens of required dimensions because the heads are too small (if the cut out specimens were smaller than the normalized ones, the material parameters derived from them would exhibit higher strength values than those which the given ceramic material really has). A special destruction device for heads destruction was designed and the solved local problem is the modification of this destructive device based on the analysis of tensile stress in the head for two different values of the depth of the conical hole in the head. The goal of device modification is a shift of the location with extreme value of 1 max from the region of head’s hole bottom to its opening. This modification will increase the credibility of the obtained material properties of bio ceramics, which will be determined from a set of head destructions using the Weibull weakest link theory.

Keywords: ceramic heads, depth of the conical hole, destruction test, material parameters, principal stress, total hip joint endoprosthesis

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Authors: Vera Varazashvili, Murman Tsarakhov, Tamar Mirianashvili, Teimuraz Pavlenishvili, Tengiz Machaladze, Mzia Khundadze

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Standard Gibbs energy of formation ΔGfor(298.15) of lanthanide-iron double oxides of garnet-type crystal structure R3Fe5O12 - RIG (R – are rare earth ions) from initial oxides are evaluated. The calculation is based on the data of standard entropies S298.15 and standard enthalpies ΔH298.15 of formation of compounds which are involved in the process of garnets synthesis. Gibbs energy of formation is presented as temperature function ΔGfor(T) for the range 300-1600K. The necessary starting thermodynamic data were obtained from calorimetric study of heat capacity – temperature functions and by using the semi-empirical method for calculation of ΔH298.15 of formation. Thermodynamic functions for standard temperature – enthalpy, entropy and Gibbs energy - are recommended as reference data for technological evaluations. Through the isostructural series of rare earth-iron garnets the correlation between thermodynamic properties and characteristics of lanthanide ions are elucidated.

Keywords: calorimetry, entropy, enthalpy, heat capacity, gibbs energy of formation, rare earth iron garnets

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Authors: B. Bouktif, M. Gaidi, M. Benrabha

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Metal-nano particle-assisted chemical etching is an extraordinary developed wet etching method of producing uniform semiconductor nanostructure (nanowires) from the patterned metallic film on the crystalline silicon surface. The metal films facilitate the etching in HF and H2O2 solution and produce silicon nanowires (SiNWs). Creation of different SiNWs morphologies by changing the etching time and its effects on optical and optoelectronic properties was investigated. Combination effect of formed SiNWs and stain etching treatment in acid (HF/HNO3/H2O) solution on the surface morphology of Si wafers as well as on the optical and optoelectronic properties are presented in this paper.

Keywords: semiconductor nanostructure, chemical etching, optoelectronic property, silicon surface

Procedia PDF Downloads 375

Authors: Vera Varazashvili, Murman Tsarakhov, Tamar Mirianashvili, Teimuraz Pavlenishvili, Tengiz Machaladze, Mzia Khundadze

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Standard Gibbs energy of formation ΔGfor(298.15) of lanthanide-iron double oxides of garnet-type crystal structure R3Fe5O12 - RIG (R – are rare earth ions) from initial oxides are evaluated. The calculation is based on the data of standard entropies S298.15 and standard enthalpies ΔH298.15 of formation of compounds which are involved in the process of garnets synthesis. Gibbs energy of formation is presented as temperature function ΔGfor(T) for the range 300-1600K. The necessary starting thermodynamic data were obtained from calorimetric study of heat capacity and by using the semi-empirical method for calculation of ΔH298.15 (formation). Thermodynamic functions for standard temperature – enthalpy, entropy and Gibbs energy - are recommended as reference data for technological evaluations. Through the isostructural series of rare earth-iron garnets the correlation between thermodynamic properties and characteristics of lanthanide ions are elucidated.

Keywords: calorimetry, entropy, heat capacity, Gibbs energy of formation, rare earth iron garnets

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Authors: G. M. Cappucci, C. Losi, P. Neri, M. Pini, A. M. Ferrari

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Waste treatment and many production processes cause significant emissions of odors, thus typically leading to intense debate. The introduction of odorimetric units and their units of measurement, i.e., U.O. / m3, with the European regulation UE 13725 of 2003 designates the dynamic olfactometry as the official method for odorimetric analysis. Italy has filled the pre-existing legislative gap on the regulation of odorous emissions only recently, by introducing the Legislative Decree n°183 in 2017. The concentration of the odor to which a perceptive response occurs to 50% of the panel corresponds to the odorimetric unit of the sample under examination (1 U.O. / m3) and is equal to the threshold of perceptibility of the substance (O.T.). In particular, the treatment of Municipal Solid Waste (MSW) by Mechanical-Biological Treatment (MBT) plants produces odorous emissions, typically generated by aerobic procedures, potentially leading to significant environmental burdens. The quantification of odorous emissions represents a challenge within a LCA study since primary data are often missing. The aim of this study is to present the preliminary findings of an ongoing study whose aim is to identify and quantify odor emissions from the Tre Monti MBT plant, located in Imola (Bologna, Italy). Particularly, the issues faced with odor emissions in the present work are: i) the identification of the components of the gaseous mixture, whose total quantification in terms of odorimetric units is known, ii) the distribution of the total odorimetric units among the single substances identified and iii) the quantification of the mass emitted for each substance. The environmental analysis was carried out on the basis of the amount of emitted substance. The calculation method IMPact Assessment of Chemical Toxics (IMPACT) 2002+ has been modified since the original one does not take into account indoor emissions. Characterization factors were obtained by adopting a preliminary method in order to calculate indoor human effects. The impact and damage assessments were performed without the identification of new categories, thus in accordance with the categories of the selected calculation method. The results show that the damage associated to odorous emissions is the 0.24% of the total damage, and the most affected damage category is Human Health, mainly as a consequence of ammonia emission (86.06%). In conclusion, this preliminary approach allowed identifying and quantifying the substances responsible for the odour impact, in order to attribute them the relative damage on human health as well as ecosystem quality.

Keywords: life cycle assessment, municipal solid waste, odorous emissions, waste treatment

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Authors: Mohammadreza Akbari, Pooya Soleimani Besheli, Reza khalili, Sara Akbari, Davood Domiri Ganji

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In this symposium, our aims are accuracy, capabilities and power at solving of the complicate non-linear differential at the reaction chemical in the catalyst reactor (heterogeneous reaction). Our purpose is to enhance the ability of solving the mentioned nonlinear differential equations at chemical engineering and similar issues with a simple and innovative approach which entitled ‘’Akbari-Ganji's Method’’ or ‘’AGM’’. In this paper we solve many examples of nonlinear differential equations of chemical reactions and its investigate. The chemical reactor with the energy changing (non-isotherm) in two reactors of mixed and plug are separately studied and the nonlinear differential equations obtained from the reaction behavior in these systems are solved by a new method. Practically, the reactions with the energy changing (heat or cold) have an important effect on designing and function of the reactors. This means that possibility of reaching the optimal conditions of operation for the maximum conversion depending on nonlinear nature of the reaction velocity toward temperature, results in the complexity of the operation in the reactor. In this case, the differential equation set which governs the reactors can be obtained simultaneous solution of mass equilibrium and energy and temperature changing at concentration.

Keywords: new method (AGM), nonlinear differential equation, tubular and mixed reactors, catalyst bed

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Authors: G. Disciglio, G. Gatta, A. Libutti, A. Tarantino, L. Frabboni, E. Tarantino

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Results of a field study carried out at Trinitapoli (Puglia region, southern Italy) on the irrigation of an artichoke crop with three types of water (secondary-treated wastewater, SW; tertiary-treated wastewater, TW; and freshwater, FW) are reported. Physical, chemical and microbiological analyses were performed on the irrigation water, and on soil and yield samples. The levels of most of the chemical parameters, such as electrical conductivity, total suspended solids, Na+, Ca2+, Mg+2, K+, sodium adsorption ratio, chemical oxygen demand, biological oxygen demand over 5 days, NO3 –N, total N, CO32, HCO3, phenols and chlorides of the applied irrigation water were significantly higher in SW compared to GW and TW. No differences were found for Mg2+, PO4-P, K+ only between SW and TW. Although the chemical parameters of the three irrigation water sources were different, few effects on the soil were observed. Even though monitoring of Escherichia coli showed high SW levels, which were above the limits allowed under Italian law (DM 152/2006), contamination of the soil and the marketable yield were never observed. Moreover, no Salmonella spp. were detected in these irrigation waters; consequently, they were absent in the plants. Finally, the data on the quantitative-qualitative parameters of the artichoke yield with the various treatments show no significant differences between the three irrigation water sources. Therefore, if adequately treated, municipal wastewater can be used for irrigation and represents a sound alternative to conventional water resources.

Keywords: artichoke, soil chemical characteristics, fecal indicators, treated municipal wastewater, water recycling

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Authors: Bong Jae Lee, Jeong Il Lee, Hyo Su Kim

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Both developed and developing countries have adopted the decision to join the Paris agreement to reduce greenhouse gas (GHG) emissions at the Conference of the Parties (COP) 21 meeting in Paris. As a result, the developed and developing countries have to submit the Intended Nationally Determined Contributions (INDC) by 2020, and each country will be assessed for their performance in reducing GHG. After that, they shall propose a reduction target which is higher than the previous target every five years. Therefore, an accurate method for calculating greenhouse gas emissions is essential to be presented as a rational for implementing GHG reduction measures based on the reduction targets. Non-CO2 GHGs (CF4, NF3, N2O, SF6 and so on) are being widely used in fabrication process of semiconductor manufacturing, and etching/deposition process of display manufacturing process. The Global Warming Potential (GWP) value of Non-CO2 is much higher than CO2, which means it will have greater effect on a global warming than CO2. Therefore, GHG calculation methods of the electronics industry are provided by Intergovernmental Panel on climate change (IPCC) and U.S. Environmental Protection Agency (EPA), and it will be discussed at ISO/TC 146 meeting. As discussed earlier, being precise and accurate in calculating Non-CO2 GHG is becoming more important. Thus this study aims to discuss the implications of the calculating methods through comparing the methods of IPCC and EPA. As a conclusion, after analyzing the methods of IPCC & EPA, the method of EPA is more detailed and it also provides the calculation for N2O. In case of the default emission factor (by IPCC & EPA), IPCC provides more conservative results compared to that of EPA; The factor of IPCC was developed for calculating a national GHG emission, while the factor of EPA was specifically developed for the U.S. which means it must have been developed to address the environmental issue of the US. The semiconductor factory ‘A’ measured F gas according to the EPA Destruction and Removal Efficiency (DRE) protocol and estimated their own DRE, and it was observed that their emission factor shows higher DRE compared to default DRE factor of IPCC and EPA Therefore, each country can improve their GHG emission calculation by developing its own emission factor (if possible) at the time of reporting Nationally Determined Contributions (NDC). Acknowledgements: This work was supported by the Korea Evaluation Institute of Industrial Technology (No. 10053589).

Keywords: non-CO2 GHG, GHG emission, electronics industry, measuring method

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Authors: Zerrin Erginkaya, Gözde Konuray

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Microbial degradation of foods is defined as a decrease of food safety due to microorganism activity. Organic acids, sulfur dioxide, sulfide, nitrate, nitrite, dimethyl dicarbonate and several preservative gases have been used as chemical preservatives in foods as well as natural preservatives which are indigenous in foods. It is determined that usage of herbal preservatives such as blueberry, dried grape, prune, garlic, mustard, spices inhibited several microorganisms. Moreover, it is determined that animal origin preservatives such as whey, honey, lysosomes of duck egg and chicken egg, chitosan have antimicrobial effect. Other than indigenous antimicrobials in foods, antimicrobial agents produced by microorganisms could be used as natural preservatives. The antimicrobial feature of preservatives depends on the antimicrobial spectrum, chemical and physical features of material, concentration, mode of action, components of food, process conditions, and pH and storage temperature. In this review, studies about antimicrobial components which are indigenous in food (such as herbal and animal origin antimicrobial agents), antimicrobial materials synthesized by microorganisms, and their usage as an antimicrobial agent to preserve foods are discussed.

Keywords: animal origin preservatives, antimicrobial, chemical preservatives, herbal preservatives

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Authors: Smain Amiraa, Hocine Laouerb, Fatima Benchikh-Amiraa, Guido Flaminic

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The aerial parts of Sideritis incana and Calamintha hispidula at the flowering stage were submitted to hydrodistillation in a Clevenger–type apparatus for 3 hours and the chemical composition of the essential oil was analyzed by GC coupled to GC-MS. The essential oil contained a total of 99 constituents for S. incana and 31 for C. hispidula representing 95.7% and 99.6 of the total oils, rerspectively. The mains components of S. incana oil were linalool (25.2), cedrol (13.7%), geraniol (7%) and α-terpineol (5.4%). The chemical constituents of the oil from C. hispidula were predominated by pulegone (43.2%), isomenthone (36%), piperitone (3.2%), limonene (2.6%) and 4-terpineol (2.5%). The results revealed that the oil of the plants is characterized by the presence of many important components which could be applied in food, pharmaceutical and perfume industry.

Keywords: essential oils, Calamintha hispidula, Sideritis incana, chemical and molecular engineering

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Authors: Dong Nyoung Heo, Il Keun Kwon

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Three-dimensional (3D) technology is a promising method for bone tissue engineering. In order to enhance bone tissue regeneration, it is important to have ideal 3D constructs with biomimetic mechanical strength, structure interconnectivity, roughened surface, and the presence of chemical functionality. In this respect, a 3D printing system combined with cold atmospheric plasma (CAP) was developed to fabricate a 3D construct that has a rough surface with polar functional chemical groups. The CAP-etching process leads to oxidation of chemical groups existing on the polycaprolactone (PCL) surface without conformational change. The surface morphology, chemical composition, mean roughness of the CAP-treated PCL surfaces were evaluated. 3D printed constructs composed of CAP-treated PCL showed an effective increment in the hydrophilicity and roughness of the PCL surface. Also, an in vitro study revealed that CAP-treated 3D PCL constructs had higher cellular behaviors such as cell adhesion, cell proliferation, and osteogenic differentiation. Therefore, a 3D printing system with CAP can be a highly useful fabrication method for bone tissue regeneration.

Keywords: bone tissue engineering, cold atmospheric plasma, PCL, 3D printing

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Authors: E. L. Albuquerque, U. L. Fulco, G. S. Ourique

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The focus of this work is on the numerical investigation of the charge transport properties of the de novo-designed alpha3 polypeptide, as well as in its variants, all of them probed by gene engineering. The theoretical framework makes use of a tight-binding model Hamiltonian, together with ab-initio calculations within quantum chemistry simulation. The alpha3 polypeptide is a 21-residue with three repeats of the seven-residue amino acid sequence Leu-Glu-Thr-Leu-Ala-Lys-Ala, forming an alpha–helical bundle structure. Its variants are obtained by Ala→Gln substitution at the e (5th) and g (7th) position, respectively, of the alpha3 polypeptide amino acid sequence. Using transmission electron microscopy and atomic force microscopy, it was observed that the alpha3 polypeptide and one of its variant do have the ability to form fibrous assemblies, while the other does not. Our main aim is to investigate whether or not the biased alpha3 polypeptide and its variants can be also identified by quantum charge transport measurements through current-voltage (IxV) curves as a pattern to characterize their fibrous assemblies. It was observed that each peptide has a characteristic current pattern, which may be distinguished by charge transport measurements, suggesting that it might be a useful tool for the development of biosensors.

Keywords: charge transport properties, electronic transmittance, current-voltage characteristics, biological sensor

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Authors: Khamael M. Abualnaja, Lidija Šiller, Benjamin R. Horrocks

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Alkylated silicon nanocrystals (C11-SiNCs) were prepared successfully by galvanostatic etching of p-Si(100) wafers followed by a thermal hydrosilation reaction of 1-undecene in refluxing toluene in order to extract C11-SiNCs from porous silicon. Erbium trichloride was added to alkylated SiNCs using a simple mixing chemical route. To the best of our knowledge, this is the first investigation on mixing SiNCs with erbium ions (III) by this chemical method. The chemical characterization of C11-SiNCs and their mixtures with Er3+ (Er/C11-SiNCs) were carried out using X-ray photoemission spectroscopy (XPS). The optical properties of C11-SiNCs and their mixtures with Er3+ were investigated using Raman spectroscopy and photoluminescence (PL). The erbium-mixed alkylated SiNCs shows an orange PL emission peak at around 595 nm that originates from radiative recombination of Si. Er/C11-SiNCs mixture also exhibits a weak PL emission peak at 1536 nm that originates from the intra-4f transition in erbium ions (Er3+). The PL peak of Si in Er/C11-SiNCs mixture is increased in the intensity up to three times as compared to pure C11-SiNCs. The collected data suggest that this chemical mixing route leads instead to a transfer of energy from erbium ions to alkylated SiNCs.

Keywords: photoluminescence, silicon nanocrystals, erbium, Raman spectroscopy

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Authors: Cuong V Nguyen, Ralph Horne, John Fien, France Cheong

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Social vulnerability to climate change is increasingly being acknowledged, and proposals to measure and manage it are emerging. Building upon this work, this paper proposes an approach to social vulnerability assessment using a new mechanism to aggregate and account for causal relationships among components of a Social Vulnerability Index (SVI). To operationalize this index, the authors propose a means to develop an appropriate primary dataset, through application of a specifically-designed household survey questionnaire. The data collection and analysis, including calibration and calculation of the SVI is demonstrated through application in case study city in central coastal Vietnam. The calculation of SVI at the fine-grained local neighbourhood scale provides high resolution in vulnerability assessment, and also obviates the need for secondary data, which may be unavailable or problematic, particularly at the local scale in developing countries. The SVI household survey is underpinned by the results of a Delphi survey, an in-depth interview and focus group discussions with local environmental professionals and community members. The research reveals inherent limitations of existing SVIs but also indicates the potential for their use in assessing social vulnerability and making decisions associated with responding to climate change at the local scale.

Keywords: climate change, local scale, social vulnerability, social vulnerability index

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Authors: Rasaq Kareem, Jacob Gbadeyan

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In this study, analysis of the entropy generation of an unsteady reactive hydromagnetic generalized couette fluid flow of a two-step exothermic chemical reaction through a channel with isothermal wall temperature under the influence of different chemical kinetics namely: Sensitized, Arrhenius and Bimolecular kinetics was investigated. The modelled nonlinear dimensionless equations governing the fluid flow were simplified and solved using the combined Laplace Differential Transform Method (LDTM). The effects of fluid parameters associated with the problem on the fluid temperature, entropy generation rate and Bejan number were discussed and presented through graphs.

Keywords: couette, entropy, exothermic, unsteady

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Authors: J. Y. Sun, H. Z. Shen

Abstract:

We study the photon blockade at exceptional points for a non-Hermitian optomechanical system coupled to the driven whispering-gallery-mode microresonator with two nanoparticles under the weak optomechanical coupling approximation, where exceptional points emerge periodically by controlling the relative angle of the nanoparticles. We find that conventional photon blockade occurs at exceptional points for the eigenenergy resonance of the single-excitation subspace driven by a laser field and discuss the physical origin of conventional photon blockade. Under the weak driving condition, we analyze the influences of the different parameters on conventional photon blockade. We investigate conventional photon blockade at nonexceptional points, which exists at two optimal detunings due to the eigenstates in the single-excitation subspace splitting from one (coalescence) at exceptional points to two at nonexceptional points. Unconventional photon blockade can occur at nonexceptional points, while it does not exist at exceptional points since the destructive quantum interference cannot occur due to the two different quantum pathways to the two-photon state not being formed. The realization of photon blockade in our proposal provides a viable and flexible way for the preparation of single-photon sources in the non-Hermitian optomechanical system.

Keywords: optomechanical systems, photon blockade, non-hermitian, exceptional points

Procedia PDF Downloads 114

Authors: M. Unis, S. Turky, A. Elalem, A. Meshrghi

Abstract:

The Esterification kinetics of acetic acid with isopropnol in the presence of sulfuric acid as a homogenous catalyst was studied with isothermal batch experiments at 60,70 and 80°C and at a different molar ratio of isopropnol to acetic acid. Investigation of kinetics of the reaction indicated that the low of molar ratio is favored for esterification reaction, this is due to the reaction is catalyzed by acid. The maximum conversion, approximately 60.6% was obtained at 80°C for molar ratio of 1:3 acid : alcohol. It was found that increasing temperature of the reaction, increases the rate constant and conversion at a certain mole ratio, that is due to the esterification is exothermic. The homogenous reaction has been described with simple power-law model. The chemical equilibrium combustion calculated from the kinetic model in agreement with the measured chemical equilibrium.

Keywords: artificial flavors, esterification, chemical equilibria, isothermal

Procedia PDF Downloads 313

Authors: Marilyn S. Painagan, Willie Jones B. Saliling

Abstract:

This paper reports an optimized cropping calendar and land suitability for maize in North Cotabato derived from modeling crop productivity over time and space. Using Quantum GIS, eight representative soil types and 0.3o x 0.3o climate grids shapefiles were intersected to form thirty two pedoclimatic zones within the boundaries of the province. Surveys were done to ascertain crop performance and phenological properties on field. Based on these surveys, crop parameters were calibrated specific for a variety of maize. Soil properties and climatic data (daily precipitation, maximum and minimum temperatures) from pedoclimatic zones were loaded to the FAO Aquacrop Water Productivity Model along with the crop properties from field surveys to simulate yield from 1980 to 2010. The average yield per month was computed to come up with the month of planting having the highest and lowest probable yield in a year assuming that all lands were planted with maize. The yield attributes were visualized in the Quantum GIS environment. The study revealed that optimal cropping patterns varied across North Cotabato. Highest probable yield (8000 kg/ha) can be obtained when maize is planted on May and September (sandy clay-loam soils) in the northern part of the province while the lowest probable yield (1000 kg/ha) can be obtained when maize is planted on January, February and March (clay loam soils) at the northern part of the province. Yields are simulated on the basis of varieties currently planted by farmers of North Cotabato. The resulting maps suggest where and when maize is most suitable to achieve high yields. There is a need to ground truth and validate the cropping calendar on field.

Keywords: aquacrop, quantum GIS, maize, cropping calendar, water productivity

Procedia PDF Downloads 231