Search results for: quantum chemical methods

Authors: Yousif M. Yousif Abdallah, Mohamed E. Gar-Elnabi, Abdoelrahman H. A. Bakary, Alaa M. H. Eltoum, Abdelazeem K. M. Ali

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The study was established to measure the amount of radiation outside the treatment field in external beam radiation therapy using day method of dose calculation, the data was collected from 89 patients of cervical carcinoma in order to determine if the dose outside side the irradiation treatment field for spleen, liver, both kidneys, small bowel, large colon, skin within the acceptable limit or not. The cervical field included mainly 4 organs which are bladder, rectum part of small bowel and hip joint these organ received mean dose of (4781.987±281.321), (4736.91±331.8), (4647.64±387.1) and (4745.91±321.11) respectively. The mean dose received by outfield organs was (77.69±15.24cGy) to large colon, (93.079±12.31cGy) to right kidney (80.688±12.644cGy) to skin, (155.86±17.69cGy) to small bowel. This was more significant value noted.

Keywords: radiation dose, cervical carcinoma, day’s methods, radiation medicine

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Authors: T. S. Almutairi, Paul May, Neil Allan

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The geometrical, electronic and magnetic properties of the neutral Mg center and MgN₃ cluster in diamond have been studied theoretically in detail by means of an HSE06 Hamiltonian that includes a fraction of the exact exchange term; this is important for a satisfactory picture of the electronic states of open-shell systems. Another batch of the calculations by GGA functionals have also been included for comparison, and these support the results from HSE06. The local perturbations in the lattice by introduced Mg defect are restricted in the first and second shell of atoms before eliminated. The formation energy calculated with HSE06 and GGA of single Mg agrees with the previous result. We found the triplet state with C₃ᵥ is the ground state of Mg center with energy lower than the singlet with C₂ᵥ by ~ 0.1 eV. The recent experimental ZPL (557.4 nm) of Mg center in diamond has been discussed in the view of present work. The analysis of the band-structure of the MgN₃ cluster confirms that the MgN₃ defect introduces a shallow donor level in the gap lying within the conduction band edge. This observation is supported by the EMM that produces n-type levels shallower than the P donor level. The formation energy of MgN₂ calculated from a 2NV defect (~ 3.6 eV) is a promising value from which to engineer MgN₃ defects inside the diamond. Ion-implantation followed by heating to about 1200-1600°C might induce migration of N related defects to the localized Mg center. Temperature control is needed for this process to restore the damage and ensure the mobilities of V and N, which demands a more precise experimental study.

Keywords: empirical marker method, generalised gradient approximation, Heyd–Scuseria–Ernzerhof screened hybrid functional, zero phono line

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Authors: Sol Girouard, Zona Kostic

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A home is often the largest and most expensive purchase a person makes. Whether the decision leads to a successful outcome will be determined by a combination of critical factors. In this paper, we propose a method that efficiently handles all the factors in residential real estate and performs predictions given a feature space with high dimensionality while controlling for overfitting. The proposed method was built on gradient descent and boosting algorithms and uses a mixed optimizing technique to improve the prediction power. Usually, a single model cannot handle all the cases thus our approach builds multiple models based on different subsets of the predictors. The algorithm was tested on 3 million homes across the U.S., and the experimental results demonstrate the efficiency of this approach by outperforming techniques currently used in forecasting prices. With everyday changes on the real estate market, our proposed algorithm capitalizes from new events allowing more efficient predictions.

Keywords: real estate prediction, gradient descent, boosting, ensemble methods, active learning, training

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Authors: A. Belmokhtar, A. Yahiaoui, A. Benyoucef, M. Belbachir

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We reported the synthesis and characterization of nanocomposite poly (4,4’ methylenedianiline) via chemical polymerization of monomers 4,4’ methylenedianiline by ammonium persulfate (APS) at room temperature catalyzed by Maghnite-H+. A facile method was demonstrated to grow poly (4,4’ methylenedianiline) nanocomposite, which was carried out by mixing Ammonium Persulfate (APS) aqueous and 4,4’ methylenedianiline solution in the presence of Maghnite-H+ at room temperature The effect of amount of catalyst and time on the polymerization yield of the polymers was studied. Structure was confirmed by elemental analysis, UV vis, RMN-1H, and voltammetry cyclique.

Keywords: charaterization, maghnite-h+, polymerization, poly (4, 4’ methylenedianiline)

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Authors: Shivam Dubey, Vinit Srivastava, Abhay Singh Thakur, Rahul Vaish

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The presence of organic dyes in water is a critical issue that poses a significant threat to the environment and human health. We have investigated the use of corona discharge as a potential method for degrading organic dyes in water. Methylene Blue dye was exposed to corona discharge, and its photo-absorbance was measured over time to determine the extent of degradation. The results depicted a decreased absorbance for the dye and the loss of the characteristic colour of methylene blue. The effects of various parameters, including current, voltage, gas phase, salinity, and electrode spacing, on the reaction rates, were investigated. The highest reaction rates were observed at the highest current and voltage (up to 10kV), lowest salinity, smallest electrode spacing, and an environment containing enhanced levels of oxygen. These findings have possible applications for science education curriculum. By investigating the use of corona discharge for destroying organic dyes, we can provide students with a practical application of scientific principles that they can apply to real-world problems. This research can demonstrate the importance of understanding the chemical and physical properties of organic dyes and the effects of corona discharge on their degradation and provide a holistic understanding of the applications of scientific research. Moreover, our study also emphasizes the importance of considering the various parameters that can affect reaction rates. By investigating the effects of current, voltage, matter phase, salinity, and electrode spacing, we can provide students with an opportunity to learn about the importance of experimental design and how to evade constraints that can limit meaningful results. In conclusion, this study has the potential to provide valuable insights into the use of corona discharge for destroying organic dyes in water and has significant implications for science education. By highlighting the practical applications of scientific principles, experimental design, and the importance of considering various parameters, this research can help students develop critical thinking skills and prepare them for future careers in science and engineering.

Keywords: dye degradation, corona discharge, science education, hands-on learning, chemical education

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Authors: V. G. Rifert, V. V. Gorin, V. V. Sereda, V. V. Treputnev

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The analysis of heat transfer design methods in condensing inside plain tubes under existing influence of shear stress is presented in this paper. The existing discrepancy in more than 30-50% between rating heat transfer coefficients and experimental data has been noted. The analysis of existing theoretical and semi-empirical methods of heat transfer prediction is given. The influence of a precise definition concerning boundaries of phase flow (it is especially important in condensing inside horizontal tubes), shear stress (friction coefficient) and heat flux on design of heat transfer is shown. The substantiation of boundary conditions of the values of parameters, influencing accuracy of rated relationships, is given. More correct relationships for heat transfer prediction, which showed good convergence with experiments made by different authors, are substantiated in this work.

Keywords: film condensation, heat transfer, plain tube, shear stress

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Authors: Chandra Upadhyaya, Arup Kumar Sarma

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In the North Eastern part of India several hydro power projects are being proposed and execution for some of them are already initiated. There are controversies surrounding these constructions. Impact of these dams in the downstream part of the rivers needs to be assessed so that eco-system and people living downstream are protected by redesigning the projects if it becomes necessary. This may result in reducing the stresses to the affected ecosystem and people living downstream. At present many index based ecological methods are present to assess impact on ecology. However, none of these methods are capable of assessing the affect resulting from dam induced diurnal variation of flow in the downstream. We need environmental flow methodology based on hydrological index which can address the affect resulting from dam induced diurnal variation of flow and play an important role in a riverine ecosystem management and be able to provide a qualitative idea about changes in the habitat for aquatic and riparian species.

Keywords: ecosystem, environmental flow assessment, entropy, IHA, TNC

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Authors: Paola Montenegro, Maria de los Angeles Balaguera Villa

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Contraceptive methods play a fundamental role in preventing unwanted pregnancies and protecting users from sexually transmitted infections (STIs). Despite being known to almost the entire population of reproductive age living in Colombia, there are barriers, practices and complex notions about contraceptives that affect their desired mass use and effectiveness. This work aims to analyse some of the perceptions and practices discussed with young people (13-28 years old) living in Colombia regarding the use of contraceptives in their daily lives, preferences, needs and perceived side effects. This research also examines the perceived paradox in autonomy that young people experience regarding contraceptive use: in one hand, its use (or lack of it) is interpreted as an act of self-determination and primary example of reproductive agency, on the other hand, it was frequently associated with coercion and limited autonomy derived from the gaps in reliable information available for young people, the difficulty of accessing certain preferred methods, and sometimes the experienced coercion exercise by doctors, partners and/or family members. The data and analysis discussed in this work stems from a research project whose objective was to provide information about needs and preferences in sexual and reproductive health of young people living in Colombia in relation to a possible telehealth service that could close the gap in access to quality care and safe information. Through a mixed methods approach, this study collected 5.736 responses to a virtual survey disseminated nationwide in Colombia and 47 inperson interviews (24 of them with people who were assigned female at birth and 21 with local key stakeholders in the abortion ecosystem). Quantitative data was analyzed using Stata SE Version 16.0 and qualitative analysis was completed through NVivo using thematic analysis. Key findings on contraception use in young people living in Colombia reveal that 85,8% of participants had used a contraceptive method in the last two years, and that the most commonly used methods were condoms, contraceptive pills, the morning-after pill and the method of interruption. The remaining 14,2% of respondents who declared to not have used contraceptives in the last two years expressed that the main four barriers to access were: "Lack of knowledge about contraceptive methods and where to obtain information and/or access them (13.9%)", "Have had sex with people who have vaginas (10.2%)", "Cost of contraceptive method (8.4%)" and "Difficulties in obtaining medical authorisations (7.6%)". These barriers coincided with the ones used to explain the non-use of contraceptives in young people, which reveals that limitations in information, cost, and quality care represent structural issues that need to be address in programmes, services, and public policy. Finally, interviews showed that young people perceive contraceptive use and non-use as an example of reaffirming reproductive agency and limitations to this can be explained through the widespread incomplete knowledge about how methods work and the prevalence of other social representations of contraception associated with trust, fidelity, and partner preferences, that in the end create limitations to young people’s autonomy.

Keywords: contraception, family planning, premarital fertility, unplanned pregnancy

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Authors: M. Khlifa, A. Youssef. M. Almakki

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The addition of silica nanoparticles to poly(methyl methacrylate) (PMMA) can influence its mechanical and aging properties. Dispersed PMMA in colloidal and aggregated silica revealed considerable increase in modulus above the glass transition temperature when aggregated silica nanoparticles were used, whereas colloidally dispersed silica nanoparticles showed only a marginal improvement. In addition, Dispersed PMMA in both aggregated and colloidally silica nanoparticles accelerated physical ageing.

Keywords: nanoparticles, physical aging, PMMA, chemical and molecular engineering

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Authors: Mohammad Arabi

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The development of advanced technologies in the field of signal processing and vibration analysis has enabled more accurate analysis and fault detection in electrical systems. This research investigates the application of temporal and frequency features in detecting faults in electric motor bearings, aiming to enhance fault detection accuracy and prevent unexpected failures. The use of methods such as deep learning algorithms and neural networks in this process can yield better results. The main objective of this research is to evaluate the efficiency and accuracy of methods based on temporal and frequency features in identifying faults in electric motor bearings to prevent sudden breakdowns and operational issues. Additionally, the feasibility of using techniques such as machine learning and optimization algorithms to improve the fault detection process is also considered. This research employed an experimental method and random sampling. Vibration signals were collected from electric motors under normal and faulty conditions. After standardizing the data, temporal and frequency features were extracted. These features were then analyzed using statistical methods such as analysis of variance (ANOVA) and t-tests, as well as machine learning algorithms like artificial neural networks and support vector machines (SVM). The results showed that using temporal and frequency features significantly improves the accuracy of fault detection in electric motor bearings. ANOVA indicated significant differences between normal and faulty signals. Additionally, t-tests confirmed statistically significant differences between the features extracted from normal and faulty signals. Machine learning algorithms such as neural networks and SVM also significantly increased detection accuracy, demonstrating high effectiveness in timely and accurate fault detection. This study demonstrates that using temporal and frequency features combined with machine learning algorithms can serve as an effective tool for detecting faults in electric motor bearings. This approach not only enhances fault detection accuracy but also simplifies and streamlines the detection process. However, challenges such as data standardization and the cost of implementing advanced monitoring systems must also be considered. Utilizing temporal and frequency features in fault detection of electric motor bearings, along with advanced machine learning methods, offers an effective solution for preventing failures and ensuring the operational health of electric motors. Given the promising results of this research, it is recommended that this technology be more widely adopted in industrial maintenance processes.

Keywords: electric motor, fault detection, frequency features, temporal features

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Authors: Tugba Saricaoglu

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This study argues about the potential representation and interpretation of Basilica of Smyrna through gamification. Representation can be defined as a key which plays a role as a converter in order to provide interpretation of something according to the person who perceives. Representation of cultural heritage is a hypothetical and factual approach in terms of its sustainable conservation. Today, both site interpreters and public of cultural heritage have varying perspectives due to their different demographic, social, and even cultural backgrounds. Additionally, gamification application offers diversion of methods suchlike video games to improve user perspective of non-game platforms, contexts, and issues. Hence, cultural heritage and video game decided to be analyzed. Moreover, there are basically different ways of representation of cultural heritage such as digital, physical, and virtual methods in terms of conservation. Virtual reality (VR) and augmented reality (AR) technologies are two of the contemporary digital methods of heritage conservation. In this study, 3D documented ruins of the Basilica will be presented in the virtual and augmented reality based technology as a theoretical gamification sample. Also, this paper will focus on two sub-topics: First, evaluation of the video-game platforms applied to cultural heritage sites, and second, potentials of cultural heritage to be represented in video game platforms. The former will cover the analysis of some case(s) with regard to the concepts and representational aspects of cultural heritage. The latter will include the investigation of cultural heritage sites which carry such a potential and their sustainable conversation. Consequently, after mutual collection of information from cultural heritage and video game platforms, a perspective will be provided in terms of interpretation of representation of cultural heritage by sampling that on Basilica of Smyrna by using VR and AR based technologies.

Keywords: Basilica of Smyrna, cultural heritage, digital heritage, gamification

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Authors: Pham-Thi Huong, Byeong-Kyu Lee, Chi-Hyeon Lee, JiTae Kim

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This study analyzed the removal of p-nitrophenol from wastewater using Fe-nano zeolite synthesized. The basic physical-chemical properties of Fe-nano zeolite was determined by X-ray diffraction (XRD), Fourier transform infrared (FTIR) spectroscopy. We focus on finding out the optimum conditions in adsorption and desorption processes for removal of p-nitrophenol by using Fe-nano zeolite in wastewater. The optimum pH for p-nitrophenol removal in wastewater was 5.0. Adsorption isotherms were better fitted with the Langmuir isotherm than with the Freundlich with 165.58 mg/g adsorption capacity of p-nitrophenol. These findings support potential of Fe-nano zeolite as an effective adsorbent for p-nitrophenol removal from wastewater.

Keywords: Fe-nano zeolite, adsorption, wastewater, regeneration

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Authors: Kubilay Kurtulus Bastas

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Bacterial diseases are very destructive and cause economic losses on pears. Promising plant extracts for the management of plant diseases are environmentally safe, long-lasting and extracts of certain plants contain alkaloids, tannins, quinones, coumarins, phenolic compounds, and phytoalexins. In this study, bacteria were isolated from different parts of pear exhibiting characteristic symptoms of bacterial diseases from the Central Anatolia, Turkey. Pathogenic bacteria were identified by morphological, physiological, biochemical and molecular methods as fire blight (Erwinia amylovora (39%)), bacterial blossom blast and blister bark (Pseudomonas syringae pv. syringae (22%)), crown gall (Rhizobium radiobacter (1%)) from different pear cultivars, and determined virulence levels of the pathogens with pathogenicity tests. The air-dried 25 plant material was ground into fine powder and extraction was performed at room temperature by maceration with 80% (v/v) methanol/distilled water. The minimum inhibitory concentration (MIC) values were determined by using modified disc diffusion method at five different concentrations and streptomycin sulphate was used as control chemical. Bacterial suspensions were prepared as 108 CFU ml⁻¹ densities and 100 µl bacterial suspensions were spread to TSA medium. Antimicrobial activity was evaluated by measuring the inhibition zones in reference to the test organisms. Among the tested plants, Origanum vulgare, Hedera helix, Satureja hortensis, Rhus coriaria, Eucalyptus globulus, Rosmarinus officinalis, Ocimum basilicum, Salvia officinalis, Cuminum cyminum and Thymus vulgaris showed a good antibacterial activity and they inhibited the growth of the pathogens with inhibition zone diameter ranging from 7 to 27 mm at 20% (w/v) in absolute methanol in vitro conditions. In vivo, the highest efficacy was determined as 27% on reducing tumor formation of R. radiobacter, and 48% and 41% on reducing shoot blight of E. amylovora and P. s. pv. syringae on pear seedlings, respectively. Obtaining data indicated that some plant extracts may be used against the bacterial diseases on pome fruits within sustainable and organic management programs.

Keywords: bacteria, eco-friendly management, organic, pear, plant extract

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Authors: Milda Nainyte, Viktoras Masevicius

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Biological methylation is a methyl group transfer from S-adenosyl-L-methionine (AdoMet) onto N-, C-, O- or S-nucleophiles in DNA, RNA, proteins or small biomolecules. The reaction is catalyzed by enzymes called AdoMet-dependent methyltransferases (MTases), which represent more than 3 % of the proteins in the cell. As a general mechanism, the methyl group from AdoMet replaces a hydrogen atom of nucleophilic center producing methylated DNA and S-adenosyl-L-homocysteine (AdoHcy). Recently, DNA methyltransferases have been used for the sequence-specific, covalent labeling of biopolymers. Two types of MTase catalyzed labeling of biopolymers are known, referred as two-step and one-step. During two-step labeling, an alkylating fragment is transferred onto DNA in a sequence-specific manner and then the reporter group, such as biotin, is attached for selective visualization using suitable chemistries of coupling. This approach of labeling is quite difficult and the chemical hitching does not always proceed at 100 %, but in the second step the variety of reporter groups can be selected and that gives the flexibility for this labeling method. In the one-step labeling, AdoMet analog is designed with the reporter group already attached to the functional group. Thus, the one-step labeling method would be more comfortable tool for labeling of biopolymers in order to prevent additional chemical reactions and selection of reaction conditions. Also, time costs would be reduced. However, effective AdoMet analog appropriate for one-step labeling of biopolymers and containing cleavable bond, required for reduction of PCR interferation, is still not known. To expand the practical utility of this important enzymatic reaction, cofactors with activated sulfonium-bound side-chains have been produced and can serve as surrogate cofactors for a variety of wild-type and mutant DNA and RNA MTases enabling covalent attachment of these chains to their target sites in DNA, RNA or proteins (the approach named methyltransferase-directed Transfer of Activated Groups, mTAG). Compounds containing hex-2-yn-1-yl moiety has proved to be efficient alkylating agents for labeling of DNA. Herein we describe synthetic procedures for the preparation of N-biotinoyl-N’-(pent-4-ynoyl)cystamine starting from the coupling of cystamine with pentynoic acid and finally attaching the biotin as a reporter group. The synthesis of the first AdoMet based cofactor containing a cleavable reporter group and appropriate for one-step labeling was developed.

Keywords: adoMet analogs, DNA alkylation, cofactor, methyltransferases

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Authors: Adriana Sosa, Susana Rincon, Chérif Ben, Diana Cabañas, Juan E. Ruiz, Alejandro Zepeda

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The complex chemical composition (mixtures of ammonium and recalcitrant compounds) of the effluents from the chemical, pharmaceutical and petrochemical industries represents a challenge in their biological treatment. This treatment involves nitrification process that can suffer an inhibition due to the presence of aromatic compounds giving as a result the decrease of the process efficiency. The inhibitory effects on nitrification in the presence of aromatic compounds have already been studied; however a few studies have considered the presence of phenolic compounds in the form of mixtures, which is the form that they are present in real context. For this reason, we realized a kinetic study on the nitrifying process in the presence of different concentrations of a mixture of phenol, o-cresol, m-cresol and p-cresol (0 - 320 mg C/L) in a sequencing batch reactor (SBR). Firstly, the nitrifying process was evaluated in absence of the phenolic mixture (control 1) in a SBR with 2 L working volume and 176 mg/L of nitrogen of microbial protein. Total oxidation of initial ammonium (efficiency; ENH4+ of 100 %) to nitrate (nitrifying yield; YNO3- of 0.95) were obtained with specific rates of ammonium consumption (qN-NH4+) and nitrate production (qN-NO3-) (of 1.11 ± 0.04 h-1 and 0.67 h-1 ± 0.11 respectively. During the phase of acclimation with 40 mg C/L of the phenolic mixture, an inhibitory effect on the nitrifying process was observed, provoking a decrease in ENH4+ and YNO3- (11 and 54 % respectively) as well as in the specific rates (89 y 46 % respectively), being the ammonia oxidizing bacteria (BAO) the most affected. However, in the next cycles without the phenolic mixture (control 2), the nitrifying consortium was able to recover its nitrifying capacity (ENH4+ = 100% and YNO3-=0.98). Afterwards the SBR was fed with 10 mg C/L of the phenolic mixture, obtaining and ENH4+ of 100%, YNO3- and qN-NH4+ 0.62 ± 0.006 and 0.13 ± 0.004 respectively, while the qN-NO3- was 0.49 ± 0.007. Moreover, with the increase of the phenolic concentrations (10-160 mg C/L) and the number of cycles the nitrifying consortium was able to oxidize the ammonia with ENH4+ of 100 % and YNO3- close to 1. However a decrease in the values of the nitrification specific rates and increase in the oxidation in phenolic compounds (70 to 94%) were observed. Finally, in the presence of 320 mg C/L, the nitrifying consortium was able to simultaneously oxidize the ammonia (ENH4+= 100%) and the phenolic mixture (p-cresol>phenol>m-cresol>o-cresol) being the o-cresol the most recalcitrant compound. In all the experiments the use of a SBR allowed a respiratory adaptation of the consortium to oxidize the phenolic mixture achieving greater adaptation of the nitrite-oxidizing bacteria (NOB) than in the ammonia-oxidizing bacteria (AOB).

Keywords: cresol, inhibition, nitrification, phenol, sequencing batch reactor

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Authors: Samina Khalid, Shamila Nasreen

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Dimensionality reduction as a preprocessing step to machine learning is effective in removing irrelevant and redundant data, increasing learning accuracy, and improving result comprehensibility. However, the recent increase of dimensionality of data poses a severe challenge to many existing feature selection and feature extraction methods with respect to efficiency and effectiveness. In the field of machine learning and pattern recognition, dimensionality reduction is important area, where many approaches have been proposed. In this paper, some widely used feature selection and feature extraction techniques have analyzed with the purpose of how effectively these techniques can be used to achieve high performance of learning algorithms that ultimately improves predictive accuracy of classifier. An endeavor to analyze dimensionality reduction techniques briefly with the purpose to investigate strengths and weaknesses of some widely used dimensionality reduction methods is presented.

Keywords: age related macular degeneration, feature selection feature subset selection feature extraction/transformation, FSA’s, relief, correlation based method, PCA, ICA

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Authors: Anton A. Larenkov, Alesya Ya Maruk

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In the present study, highly effective iTLC single strip method for the determination of radiochemical purity (RCP) of ⁶⁸Ga-BCA-peptides was developed (with no double-developing, changing of eluents or other additional manipulation). In this method iTLC-SG strips and commonly used eluent TFA_aq. (3-5 % (v/v)) are used. The method allows determining each of the key radiochemical forms of ⁶⁸Ga (colloidal, bound, ionic) separately with the peaks separation being no less than 4 σ. Rf = 0.0-0.1 for ⁶⁸Ga-colloid; Rf = 0.5-0.6 for ⁶⁸Ga-BCA-peptides; Rf = 0.9-1.0 for ionic ⁶⁸Ga. The method is simple and fast: For developing length of 75 mm only 4-6 min is required (versus 18-20 min for pharmacopoeial method). The method has been tested on various compounds (including ⁶⁸Ga-DOTA-TOC, ⁶⁸Ga-DOTA-TATE, ⁶⁸Ga-NODAGA-RGD₂ etc.). The cross-validation work for every specific form of ⁶⁸Ga showed good correlation between method developed and control (pharmacopoeial) methods. The method can become convenient and much more informative replacement for pharmacopoeial methods, including HPLC.

Keywords: DOTA-TATE, 68Ga, quality control, radiochemical purity, radiopharmaceuticals, TLC

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Authors: M. Pramila Devi, J. Praveena

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In today’s industrial scenario, the expectations and demand of customers are reaching great heights. In order to satisfy the customer requirements the users are increasingly turning towards fourth party logistics (4PL) service providers to manage their total supply chain operations. In this present research, initially, the criteria for the selection of integrated service providers have been identified and an integrated modal based on their inter-relationship has been developed with help of shippers, with this idea of what factors to be considered and their inter-relationships while selecting integrated service provider. Later, various methods deriving the priority weights viz. Analytical Hierarchy Process (AHP) have been employed for 4PL service provider selection. The derived priorities of 4PL alternatives using methods have been critically analyzed and compared for effective selection. The use of the modal indicates that the computed quantitative evaluation can be applied to improve the precision of the selection.

Keywords: analytical hierarchy process, fourth party logistics, priority weight, criteria selection

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Authors: Diego Liberati

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Standard molecular modeling is traditionally done through Schroedinger equations via the help of powerful tools helping to manage them atom by atom, often needing High Performance Computing. Here, a full portfolio of new tools, conjugating statistical inference in the so called eXplainable Artificial Intelligence framework (in the form of Machine Learning of understandable rules) to the more traditional modeling and simulation control theory of mixed dynamic logic hybrid processes, is offered as quite a general purpose even if making an example to a popular chemical physics set of problems.

Keywords: understandable rules ML, k-means, PCA, PieceWise Affine Auto Regression with eXogenous input

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Authors: R. F. Vieira, D. Lopes, I. Baptista, S. A. Figueiredo, V. F. Domingues, R. Jorge, C. Delerue-matos, O. M. Freitas

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Odours are generated in municipal solid wastes management plants as a result of decomposition of organic matter, especially when anaerobic degradation occurs. Information was collected about the substances and respective concentration in the surrounding atmosphere of some management plants. The main components which are associated with these unpleasant odours were identified: ammonia, hydrogen sulfide and mercaptans. The first is the most common and the one that presents the highest concentrations, reaching values of 700 mg/m3. Biofiltration, which involves simultaneously biodegradation, absorption and adsorption processes, is a sustainable technology for the treatment of these odour emissions when a natural packing material is used. The packing material should ideally be cheap, durable, and allow the maximum microbiological activity and adsorption/absorption. The presence of nutrients and water is required for biodegradation processes. Adsorption and absorption are enhanced by high specific surface area, high porosity and low density. The main purpose of this work is the exploitation of natural waste materials, locally available, as packing media: heather (Erica lusitanica), chestnut bur (from Castanea sativa), peach pits (from Prunus persica) and eucalyptus bark (from Eucalyptus globulus). Preliminary batch tests of ammonia removal were performed in order to select the most interesting materials for biofiltration, which were then characterized. The following physical and chemical parameters were evaluated: density, moisture, pH, buffer and water retention capacity. The determination of equilibrium isotherms and the adjustment to Langmuir and Freundlich models was also performed. Both models can fit the experimental results. Based both in the material performance as adsorbent and in its physical and chemical characteristics, eucalyptus bark was considered the best material. It presents a maximum adsorption capacity of 0.78±0.45 mol/kg for ammonia. The results from its characterization are: 121 kg/m3 density, 9.8% moisture, pH equal to 5.7, buffer capacity of 0.370 mmol H+/kg of dry matter and water retention capacity of 1.4 g H2O/g of dry matter. The application of natural materials locally available, with little processing, in biofiltration is an economic and sustainable alternative that should be explored.

Keywords: ammonia removal, biofiltration, natural materials, odour control

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Authors: Shafiq Alam, Manjunathan Ulaganathan

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Water/wastewater often contains heavy/toxic metals, such as lead, copper, zinc and arsenic as well as harmful elements, such as antimony, selenium and fluoride. It may also contains radioactive elements, such as cesium and strontium. If they are not removed from water/wastewater then the environment and human health can be negatively impacted. Extensive research has been carried out to remove such harmful metals/elements from water/wastewater through biosorption using biomaterials (bioadsorbents). This presentation will give an overview of the research on preparation of bioadsorbents from biomass wastes and their use for the removal of harmful metals/elements from aqueous media.

Keywords: biosorption, environmental, toxic metals, wastewater

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Authors: W. Sun, W. Wen, J. Lu, A. A. Becker

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In this work, methods for determining creep properties which can be used to represent the full life until failure from miniature specimen creep tests based on analytical solutions are presented. Examples used to demonstrate the application of the methods include a miniature rectangular thin beam specimen creep test under three-point bending and a miniature two-material tensile specimen creep test subjected to a steady load. Mathematical expressions for deflection and creep strain rate of the two specimens were presented for the Kachanov-Rabotnov creep damage model. On this basis, an inverse procedure was developed which has potential applications for deriving the full life creep damage constitutive properties from a very small volume of material, in particular, for various microstructure constitutive  regions, e.g. within heat-affected zones of power plant pipe weldments. Further work on validation and improvement of the method is addressed.

Keywords: creep damage property, miniature specimen, inverse approach, finite element modeling

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Authors: Sarath Chandran Nair S, Srinivas Kodati, Vasudevan R, Asraff A. K

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Spacecrafts generally employ liquid propulsion for their attitude and orbital maneuvers or raising it from geo-transfer orbit to geosynchronous orbit. Liquid propulsion systems use either mono-propellant or bi-propellants for generating thrust. These propellants are generally stored in either spherical tanks or cylindrical tanks with spherical end domes. The propellant tanks are provided with a propellant acquisition system/propellant management device along with vanes and their conical mounting structure to ensure propellant availability in the outlet for thrust generation even under a low/zero-gravity environment. Slosh is the free surface oscillations in partially filled containers under external disturbances. In a spacecraft, these can be due to control forces and due to varying acceleration. Knowledge of slosh and its effect due to internals is essential for understanding its stability through control stability studies. It is mathematically represented by a pendulum-mass model. It requires parameters such as slosh frequency, damping, sloshes mass and its location, etc. This paper enumerates various numerical and experimental methods used for evaluating the slosh parameters required for representing slosh. Numerical methods like finite element methods based on linear velocity potential theory and computational fluid dynamics based on Reynolds Averaged Navier Stokes equations are used for the detailed evaluation of slosh behavior in one of the spacecraft propellant tanks used in an Indian space mission. Experimental studies carried out on a scaled-down model are also discussed. Slosh parameters evaluated by different methods matched very well and finalized their dispersion bands based on experimental studies. It is observed that the presence of internals such as propellant management devices, including conical support structure, alters slosh parameters. These internals also offers one order higher damping compared to viscous/ smooth wall damping. It is an advantage factor for the stability of slosh. These slosh parameters are given for establishing slosh margins through control stability studies and finalize the spacecraft control system design.

Keywords: control stability, propellant tanks, slosh, spacecraft, slosh spacecraft

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Authors: Guoliang Lu, Changhou Lu, Xueyong Li

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In action recognition, previous studies have demonstrated the effectiveness of using multiple features to improve the recognition performance. We focus on two practical issues: i) most studies use a direct way of concatenating/accumulating multi features to evaluate the similarity between two actions. This way could be too strong since each kind of feature can include different dimensions, quantities, etc; ii) in many studies, the employed classification methods lack of a flexible and effective mechanism to add new feature(s) into classification. In this paper, we explore an unified scheme based on recently-proposed multi-dimensional dynamic time warping (MD-DTW). Experiments demonstrated the scheme's effectiveness of combining multi-feature and the flexibility of adding new feature(s) to increase the recognition performance. In addition, the explored scheme also provides us an open architecture for using new advanced classification methods in the future to enhance action recognition.

Keywords: action recognition, multi features, dynamic time warping, feature combination

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Authors: Nadezhda Nikolaeva, Tatyana Alexandrova, Alexandr Alexandrov

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Processing of high-silicon bauxite on the base of the traditional clinkering method is related to high power consumption and capital investments, which makes production of alumina from those ores non-competitive in terms of basic economic showings. For these reasons, development of technological solutions enabling to process bauxites with various chemical and mineralogical structures efficiently with low level of thermal power consumption is important. Flow sheet of the studies on washability of ores from the Timanskoe and the Severo-Onezhskoe deposits is on the base of the flotation method.

Keywords: low-quality bauxite, resource-saving technology, optimization, aluminum, conditioning of composition, separation characteristics

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Authors: Jingxian An, Wei Yu

Abstract:

The commercial value (retail price) of wine is mostly determined by the wine quality, ageing potential, and oak influence. This paper reveals that wine quality, ageing potential, and oak influence are favourably correlated, hence positively influencing the commercial value of Pinot noir wines. Oak influence is the most influential of these three sensory attributes on the price set by wine traders and estimated by experienced customers. In the meanwhile, this study gives winemakers with chemical instructions for raising total phenolics, which can improve wine quality, ageing potential, and oak influence, all of which can increase a wine’s economic worth.

Keywords: retail price, ageing potential, wine quality, oak influence

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Authors: Jane Larkin

Abstract:

Combining elements of philosophy, science, and creative writing, this investigation explores how a philosophically structured science-fiction novel can challenge the theory of linearity and singularity of time through the ‘many worlds’ theory. This concept is addressed through the creation of a research exegesis and accompanying creative artefact, designed to be read in conjunction with each other in an explorative, interwoven manner. Research undertaken into scientific concepts, such as the ‘many worlds’ interpretation of quantum mechanics and diverse philosophers and their ideologies on time, is embodied in an original science-fiction narrative titled, It Goes On. The five frames that make up the creative artefact are enhanced not only by five leading philosophers and their philosophies on time but by an appreciation of the research, which comes first in the paper. Research into traditional approaches to storytelling is creatively and innovatively inverted in several ways, thus challenging the singularity and linearity of time. Further nonconventional approaches to literary techniques include an abstract narrator, embodied by time, a concept, and a figure in the text, whose voice and vantage point in relation to death furthers the unreliability of the notion of time. These further challenge individuals’ understanding of complex scientific and philosophical views in a variety of ways. The science-fiction genre is essential when considering the speculative nature of It Goes On, which deals with parallel realities and is a fantastical exploration of human ingenuity in plausible futures. Therefore, this paper documents the research-led methodology used to create It Goes On, the application of the ‘many worlds’ theory within a framed narrative, and the many innovative techniques used to contribute new knowledge in a variety of fields.

Keywords: time, many-worlds theory, Heideggerian philosophy, framed narrative

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Authors: Chakraborty Sudipta, A. R. Kambekar, Sarma Arnab

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Sea-level rise being one of the most important impacts of anthropogenic induced climate change resulting from global warming and melting of icebergs at Arctic and Antarctic, the investigations done by various researchers both on Indian Coast and elsewhere during the last decade has been reviewed in this paper. The paper aims to ascertain the propensity of consistency of different suggested methods to predict the near-accurate future sea level rise along the coast of Mumbai. Case studies at East Coast, Southern Tip and West and South West coast of India have been reviewed. Coastal Vulnerability Index of several important international places has been compared, which matched with Intergovernmental Panel on Climate Change forecasts. The application of Geographic Information System mapping, use of remote sensing technology, both Multi Spectral Scanner and Thematic Mapping data from Landsat classified through Iterative Self-Organizing Data Analysis Technique for arriving at high, moderate and low Coastal Vulnerability Index at various important coastal cities have been observed. Instead of data driven, hindcast based forecast for Significant Wave Height, additional impact of sea level rise has been suggested. Efficacy and limitations of numerical methods vis-à-vis Artificial Neural Network has been assessed, importance of Root Mean Square error on numerical results is mentioned. Comparing between various computerized methods on forecast results obtained from MIKE 21 has been opined to be more reliable than Delft 3D model.

Keywords: climate change, Coastal Vulnerability Index, global warming, sea level rise

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Authors: Hammad T. Janjuhah, Josep Sanjuan, Mohamed K. Salah

Abstract:

Biological and chemical activities in carbonates are responsible for the complexity of the pore system. Primary porosity is generally of natural origin while secondary porosity is subject to chemical reactivity through diagenetic processes. To understand the integrated part of hydrocarbon exploration, it is necessary to understand the carbonate pore system. However, the current porosity classification scheme is limited to adequately predict the petrophysical properties of different reservoirs having various origins and depositional environments. Rock classification provides a descriptive method for explaining the lithofacies but makes no significant contribution to the application of porosity and permeability (poro-perm) correlation. The Central Luconia carbonate system (Malaysia) represents a good example of pore complexity (in terms of nature and origin) mainly related to diagenetic processes which have altered the original reservoir. For quantitative analysis, 32 high-resolution images of each thin section were taken using transmitted light microscopy. The quantification of grains, matrix, cement, and macroporosity (pore types) was achieved using a petrographic analysis of thin sections and FESEM images. The point counting technique was used to estimate the amount of macroporosity from thin section, which was then subtracted from the total porosity to derive the microporosity. The quantitative observation of thin sections revealed that the mouldic porosity (macroporosity) is the dominant porosity type present, whereas the microporosity seems to correspond to a sum of 40 to 50% of the total porosity. It has been proven that these Miocene carbonates contain a significant amount of microporosity, which significantly complicates the estimation and production of hydrocarbons. Neglecting its impact can increase uncertainty about estimating hydrocarbon reserves. Due to the diversity of geological parameters, the application of existing porosity classifications does not allow a better understanding of the poro-perm relationship. However, the classification can be improved by including the pore types and pore structures where they can be divided into macro- and microporosity. Such studies of microporosity identification/classification represent now a major concern in limestone reservoirs around the world.

Keywords: overview of porosity classification, reservoir characterization, microporosity, carbonate reservoir

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Authors: Xiangtuo Chen, Paul-Henry Cournéde

Abstract:

Crop yield prediction is a paramount issue in agriculture. The main idea of this paper is to find out efficient way to predict the yield of corn based meteorological records. The prediction models used in this paper can be classified into model-driven approaches and data-driven approaches, according to the different modeling methodologies. The model-driven approaches are based on crop mechanistic modeling. They describe crop growth in interaction with their environment as dynamical systems. But the calibration process of the dynamic system comes up with much difficulty, because it turns out to be a multidimensional non-convex optimization problem. An original contribution of this paper is to propose a statistical methodology, Multi-Scenarios Parameters Estimation (MSPE), for the parametrization of potentially complex mechanistic models from a new type of datasets (climatic data, final yield in many situations). It is tested with CORNFLO, a crop model for maize growth. On the other hand, the data-driven approach for yield prediction is free of the complex biophysical process. But it has some strict requirements about the dataset. A second contribution of the paper is the comparison of these model-driven methods with classical data-driven methods. For this purpose, we consider two classes of regression methods, methods derived from linear regression (Ridge and Lasso Regression, Principal Components Regression or Partial Least Squares Regression) and machine learning methods (Random Forest, k-Nearest Neighbor, Artificial Neural Network and SVM regression). The dataset consists of 720 records of corn yield at county scale provided by the United States Department of Agriculture (USDA) and the associated climatic data. A 5-folds cross-validation process and two accuracy metrics: root mean square error of prediction(RMSEP), mean absolute error of prediction(MAEP) were used to evaluate the crop prediction capacity. The results show that among the data-driven approaches, Random Forest is the most robust and generally achieves the best prediction error (MAEP 4.27%). It also outperforms our model-driven approach (MAEP 6.11%). However, the method to calibrate the mechanistic model from dataset easy to access offers several side-perspectives. The mechanistic model can potentially help to underline the stresses suffered by the crop or to identify the biological parameters of interest for breeding purposes. For this reason, an interesting perspective is to combine these two types of approaches.

Keywords: crop yield prediction, crop model, sensitivity analysis, paramater estimation, particle swarm optimization, random forest

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