Search results for: time-dependent density functional theory

Authors: Vladyslav Povoroznyuk, Oksana Ivanyk, Nataliia Dzerovych

Abstract:

In the diagnostics of osteoporosis, the gold standard is considered to be bone mineral density; however, X-ray densitometry is not an accurate indicator of osteoporotic fracture risk under all circumstances. In this regard, the search for new methods that could determine the indicators not only of the mineral density, but of the bone tissue quality, is a logical step for diagnostic optimization. One of these methods is the evaluation of trabecular bone quality. The aim of this study was to examine the quality and mineral density of spine bone tissue, femoral neck, and body composition of women depending on the duration of the postmenopausal period, to determine the correlation of body fat with indicators of bone mineral density and quality. The study examined 179 women in premenopausal and postmenopausal periods. The patients were divided into the following groups: Women in the premenopausal period and women in the postmenopausal period at various stages (early, middle, late postmenopause). A general examination and study of the above parameters were conducted with General Electric X-ray densitometer. The results show that bone quality and mineral density probably deteriorate with advancing of postmenopausal period. Total fat and lean mass ratio is not likely to change with age. In the middle and late postmenopausal periods, the bone tissue mineral density of the spine and femoral neck increases along with total fat mass.

Keywords: osteoporosis, bone tissue mineral density, bone quality, fat mass, lean mass, postmenopausal osteoporosis

Procedia PDF Downloads 343

Authors: Weiwen Li, Hao Huang, Chengmao You, Jianji Liao, Lei Wang, Lina An

Abstract:

Zooplankton are a central issue in the ecology which makes a great contribution to maintaining the balance of an ecosystem. It is critical in promoting the material cycle and energy flow within the ecosystems. A generalized additive model (GAM) was applied to analyze the relationships between the density (individuals per m³) of zooplankton and other variables in West Daya Bay. All data used in this analysis (the survey month, survey station (longitude and latitude), the depth of the water column, the superficial concentration of chlorophyll a, the benthonic concentration of chlorophyll a, the number of zooplankton species and the number of zooplankton species) were collected through monthly scientific surveys during January to December 2016. GLM model (generalized linear model) was used to choose the significant variables’ impact on the density of zooplankton, and the GAM was employed to analyze the relationship between the density of zooplankton and the significant variables. The results showed that the density of zooplankton increased with an increase of the benthonic concentration of chlorophyll a, but decreased with a decrease in the depth of the water column. Both high numbers of zooplankton species and the overall total number of zooplankton individuals led to a higher density of zooplankton.

Keywords: density, generalized linear model, generalized additive model, the West Daya Bay, zooplankton

Procedia PDF Downloads 153

Authors: H. Elmsellem, A. Aouniti, S. Radi, A. Chetouani, B. Hammouti

Abstract:

The synthesis of new organic molecules offers various molecular structures containing heteroatoms and substituents for corrosion protection in acid pickling of metals. The most synthesized compounds are the nitrogen heterocyclic compounds, which are known to be excellent complex or chelate forming substances with metals. The choice of the inhibitor is based on two considerations: first it could be synthesized conveniently from relatively cheap raw materials, secondly, it contains the electron cloud on the aromatic ring or, the electro negative atoms such as nitrogen and oxygen in the relatively long chain compounds. In the present study, (NE)‐2‐methyl‐N‐(thiophen‐2‐ylmethylidene) aniline(T) was synthesized and its inhibiting action on the corrosion of mild steel in 1 M hydrochloric acid was examined by different corrosion methods, such as weight loss, potentiodynamic polarization and electrochemical impedance spectroscopy (EIS). The experimental results suggest that this compound is an efficient corrosion inhibitor and the inhibition efficiency increases with the increase in inhibitor concentration. Adsorption of this compound on mild steel surface obeys Langmuir’s isotherm. Correlation between quantum chemical calculations and inhibition efficiency of the investigated compound is discussed using the Density Functional Theory method (DFT).

Keywords: mild steel, Schiff base, inhibition, corrosion, HCl, quantum chemical

Procedia PDF Downloads 333

Authors: Collins Chike Kwasi-Effah, Timon Rabczuk, Osarobo O. Ighodaro

Abstract:

The energy density of various battery technologies used in the electric vehicle industry still ranges between 250 Wh/kg to 650 Wh/kg, thus limiting their distance range compared to the conventional internal combustion engine vehicle. In order to overcome this limitation, a new material technology is necessary to overcome this limitation. The proposed sole lithium-air battery seems to be far behind in terms of practical implementation. In this paper, experimental analysis using COMSOL multiphysics has been conducted to predict the performance of lithium ion battery with variation in the elastic property of five different cathode materials including; LiMn2O4, LiFePO4, LiCoO2, LiV6O13, and LiTiS2. Combining LiCoO2, and aqueous lithium showed great improvement in the energy density. Thus, the material combination of LiCoO2/aqueous lithium-air could give a practical solution in achieving high energy density for application in the electric vehicle industry.

Keywords: battery energy, energy density, lithium-ion, mechanical property

Procedia PDF Downloads 162

Authors: Kishor Kumar Sadasivuni, Mizaj Shabil Sha, Assim Alajali, Godlaveeti Sreenivasa Kumar, Aboubakr M. Abdullah, Bijandra Kumar, Mithra Geetha

Abstract:

A potential pathway for efficient hydrogen production from water splitting electrolysis involves catalysis or electrocatalysis, which plays a crucial role in energy conversion and storage. Hydrogen generated by electrocatalytic water splitting requires active, stable, and low-cost catalysts or electrocatalysts to be developed for practical applications. In this study, we evaluated combination of 2D materials of NiS nanoparticle catalysts for hydrogen evolution reactions. The photocatalytic H₂ production rate of this nanoparticle is high and exceeds that obtained on components alone. Nanoparticles serve as electron collectors and transporters, which explains this improvement. Moreover, a current density was recorded at reduced working potential by 0.393 mA. Calculations based on density functional theory indicate that the nanoparticle's hydrogen evolution reaction catalytic activity is caused by strong interaction between its components at the interface. The samples were analyzed by XPS and morphologically by FESEM for the best outcome, depending on their structural shapes. Use XPS and morphologically by FESEM for the best results. This nanocomposite demonstrated higher electro-catalytic activity, and a low tafel slope of 60 mV/dec. Additionally, despite 1000 cycles into a durability test, the electrocatalyst still displays excellent stability with minimal current loss. The produced catalyst has shown considerable potential for use in the evolution of hydrogen due to its robust synthesis. According to these findings, the combination of 2D materials of nickel sulfide sample functions as good electocatalyst for H₂ evolution. Additionally, the research being done in this fascinating field will surely push nickel sulfide-based technology closer to becoming an industrial reality and revolutionize existing energy issues in a sustainable and clean manner.

Keywords: electrochemical hydrogenation, nickel sulfide, electrocatalysts, energy conversion, catalyst

Procedia PDF Downloads 126

Authors: Tengku Sepora Tengku Mahadi

Abstract:

Where the speed of book writing lags behind the high need for such material for tertiary studies, translation offers a way to enhance the equilibrium in this demand-supply equation. Nevertheless, translation is confronted by obstacles that threaten its effectiveness. The primary challenge to the production of efficient translations may well be related to the text-type and in terms of its complexity. A text that is intricately written with unique rhetorical devices, subject-matter foundation and cultural references will undoubtedly challenge the translator. Longer time and greater effort would be the consequence. To understand these text-related challenges, the present paper set out to analyze a lawbook entitled Learning the Law by David Melinkoff. The book is chosen because it has often been used as a textbook or for reference in many law courses in the United Kingdom and has seen over thirteen editions; therefore, it can be said to be a worthy book for studies in law. Another reason is the existence of a ready translation in Malay. Reference to this translation enables confirmation to some extent of the potential problems that might occur in its translation. Understanding the organization and the language of the book will help translators to prepare themselves better for the task. They can anticipate the research and time that may be needed to produce an effective translation. Another premise here is that this text-type implies certain ways of writing and organization. Accordingly, it seems practicable to adopt the functional theory of language as suggested by Michael Halliday as its theoretical framework. Concepts of the context of culture, the context of situation and measures of the field, tenor and mode form the instruments for analysis. Additional examples from similar materials can also be used to validate the findings. Some interesting findings include the presence of several other text-types or sub-text-types in the book and the dependence on literary discourse and devices to capture the meanings better or add color to the dry field of law. In addition, many elements of culture can be seen, for example, the use of familiar alternatives, allusions, and even terminology and references that date back to various periods of time and languages. Also found are parts which discuss origins of words and terms that may be relevant to readers within the United Kingdom but make little sense to readers of the book in other languages. In conclusion, the textual analysis in terms of its functions and the linguistic and textual devices used to achieve them can then be applied as a guide to determine the effectiveness of the translation that is produced.

Keywords: functional theory of language, lawbook text-type, rhetorical devices, culture

Procedia PDF Downloads 151

Authors: Bouzaki Mohammed Moustafa, Benyoucef Boumediene, Benouaz Tayeb, Benhamou Amina

Abstract:

The ambient temperature and the defects density in the Hetero-junction with Intrinsic Thin layers solar cells (HIT) strongly influence their performances. In first part, we presented the bands diagram on the front/back simulated solar cell based on a-Si: H / c-Si (p)/a-Si:h. In another part, we modeled the following layers structure: ZnO/a-Si:H(n)/a-Si:H(i)/c-Si(p)/a-Si:H(p)/Ag where we studied the effect of the ambient temperature and the defects density in the gap of the crystalline silicon layer on the performance of the heterojunction solar cell with intrinsic layer (HIT).

Keywords: heterojunction solar cell, solar cell performance, bands diagram, ambient temperature, defect density

Procedia PDF Downloads 510

Authors: M. Arifuzzaman, H. S. Kim

Abstract:

Multiple sets of variables associated with expanded perlite particle consolidation in foam manufacturing were analyzed to develop a model for predicting perlite foam density. The consolidation of perlite particles based on the flotation method and compaction involves numerous variables leading to the final perlite foam density. The variables include binder content, compaction ratio, perlite particle size, various perlite particle densities and porosities, and various volumes of perlite at different stages of process. The developed model was found to be useful not only for prediction of foam density but also for optimization between compaction ratio and binder content to achieve a desired density. Experimental verification was conducted using a range of foam densities (0.15–0.5 g/cm3) produced with a range of compaction ratios (1.5-3.5), a range of sodium silicate contents (0.05–0.35 g/ml) in dilution, a range of expanded perlite particle sizes (1-4 mm), and various perlite densities (such as skeletal, material, bulk, and envelope densities). A close agreement between predictions and experimental results was found.

Keywords: expanded perlite, flotation method, foam density, model, prediction, sodium silicate

Procedia PDF Downloads 408

Authors: Hoang Van Ngoc, Nguyen Thu Huong, Nguyen Quang Bau

Abstract:

Using the quantum kinetic equation for electrons interacting with acoustic phonon, the density of the constant current associated with the drag of charge carriers in cylindrical quantum wire by a linearly polarized electromagnetic wave, a DC electric field and a laser radiation field is calculated. The density of the constant current is studied as a function of the frequency of electromagnetic wave, as well as the frequency of laser field and the basic elements of quantum wire with a parabolic potential. The analytic expression of the constant current density is numerically evaluated and plotted for a specific quantum wires GaAs/AlGaAs to show the dependence of the constant current density on above parameters. All these results of quantum wire compared with bulk semiconductors and superlattices to show the difference.

Keywords: The photon-drag effect, the constant current density, quantum wire, parabolic potential

Procedia PDF Downloads 424

Authors: Sandeep Kumar, Naveen Gupta

Abstract:

The propagation of the Non-Gaussian laser beam results in strong self-focusing as compare to the Gaussian laser beam, which helps to achieve a prerequisite of the plasma-based electron, Terahertz generation, and higher harmonic generations. The theoretical investigation on the evolution of non-Gaussian laser beam through the collisional plasma with ramped density has been presented. The non-uniform irradiance over the cross-section of the laser beam results in redistribution of the carriers that modifies the optical response of the plasma in such a way that the plasma behaves like a converging lens to the laser beam. The formulation is based on finding a semi-analytical solution of the nonlinear Schrodinger wave equation (NLSE) with the help of variational theory. It has been observed that the decentred parameter ‘q’ of laser and wavenumber of ripples of medium contribute to providing the required conditions for the improvement of self-focusing.

Keywords: non-Gaussian beam, collisional plasma, variational theory, self-focusing

Procedia PDF Downloads 196

Authors: Ali Kara, Asim Olgun, Sevgi Sozugecer, Sahin Ozel, Kubra Nur Yildiz, P. Sevinç, Abdurrahman Kuresh, Guliz Turhan, Duygu Gulgun

Abstract:

The synthetic dyes, one of the most hazardous chemical compound classes, are important potential water pollutions since their presence in water bodies reduces light penetration, precluding the photosynthesis of aqueous flora and causing various diseases. Some the synthetic dyes are highly toxic and/or carcinogenic, and their biodegradation can produce even more toxic aromatic amines. The adsorption procedure is one of the most effective means of removing synthetic dye pollutants, and has been described in a number of previous studies by using the functional polymers. In this study, we investigated the removal of synthetic dyes from aqueous solution by using a functional polymer as an adsorbent material. The effect of initial solution concentration, pH, and contact time on the adsorption capacity of the adsorbent were studied in details. The results showed that functional polymer has a potential to be used as cost-effective and efficient adsorbent for the treatment of aqueous solutions from textile industries.

Keywords: functional polymers, synhetic dyes, adsorption, physicochemical parameters

Procedia PDF Downloads 185

Authors: Wakkai Hosanna Hussaini

Abstract:

A formal structure of the English clause is composed of at least two elements – subject and verb, in structural grammar and at least one element – predicate, in systemic (functional) and generative grammars. Each of the elements can be represented by a word or group (of words). In modern English structure, very often speakers merge two words as one with the use of an apostrophe. Each of the two words can come from different elements or belong to the same element. In either case, result of the merger is called contraction. Although contractions constitute a part of modern English structure, they are considered informal in nature (more frequently used in spoken than written English) that is why they were initially viewed as constituting an evidence of language deterioration. To our knowledge, no formal syntactic theory yet has been particular on the contractions because of its deviation from the formal rules of syntax that seek to identify the elements that form a clause in English. The inconsistency between the formal rules and a contraction is established when two words representing two elements in a non-contraction are merged as one element to form a contraction. Thus the paper presents the various syntactic issues as effects arising from converting non-contracted to contracted forms. It categorizes English contractions and describes each category according to its syntactic relations (position and relationship) and morphological formation (form and content) as integral part of modern structure of English. This is a position paper as such the methodology is observational, descriptive and explanatory/analytical based on existing related literature. The inventory of English contractions contained in books on syntax forms the data from where specific examples are drawn. It is noted as conclusion that the existing syntactic theories were not originally established to account for English contractions. The paper, when published, will further expose the inadequacies of the existing syntactic theories by giving more reasons for the establishment of a more comprehensive syntactic theory for analyzing English clause/sentence structure involving contractions. The method used reveals the extent of the inadequacies in applying the three major syntactic theories: structural, systemic (functional) and generative, on the English contractions. Although no theory is without scope, shying away from the three major theories from recognizing the English contractions need to be broken because of the increasing popularity of its use in modern English structure. The paper, therefore, recommends that as use of contraction gains more popular even in formal speeches today, there is need to establish a syntactic theory to handle its patterns of syntactic relations and morphological formation.

Keywords: application, effects, English contractions, syntactic theories

Procedia PDF Downloads 273

Authors: Aicha Bouhlala, Sabah Chettibi

Abstract:

Doping CeO₂ with transition metals is an effective way of tuning its properties. In the present work, we have performed self-consistent ab-initio calculation using the full-potential linearized augmented plane-wave method (FP-LAPW), based on the density functional theory (DFT) as implemented in the Wien2k simulation code to study the structural, electronic, and magnetic properties of the compound Ce₁₋ₓCuₓO₂ (x=12.5%) fluorite type oxide and to explore the effects of dopant Cu in ceria. The exchange correlation potential has been treated using the Perdew-Burke-Eenzerhof revised of solid (PBEsol). In structural properties, the equilibrium lattice constant is observed for the compound, which exists within the value of 5.382 A°. In electronic properties, the spin-polarized electronic bandstructure elucidates the semiconductor nature of the material in both spin channels, with the compound was observed to have a narrow bandgap on the spin-down configuration (0.162 EV) and bandgap on the spin-up (2.067 EV). Hence, the doped atom Cu plays a vital role in increasing the magnetic moments of the supercell, and the value of the total magnetic moment is found to be 2.99438 μB. Therefore, the compound Cu-doped CeO₂ shows a strong ferromagnetic behavior. The predicted results propose the compound could be a good candidate for spintronics applications.

Keywords: Cu-doped CeO₂, DFT, Wien2k, properties

Procedia PDF Downloads 256

Authors: Ashish Pathak, Dong-Jin Kim, Byoung-Gon Kim

Abstract:

Biological processes based on oxidation of sulfur compounds by chemolithotrophic microorganisms are emerging as an efficient and eco-friendly technique for removal of sulfur from the coal. In the present article, study was carried out to investigate the potential of biodesulfurization process in removing the sulfur from lignite coal sample collected from a Mongolian coal mine. The batch biodesulfurization experiments were conducted in 2.5 L borosilicate baffle type reactors at 35 ºC using Acidithiobacillus ferrooxidans. The effect of pulp density on efficiency of biodesulfurization was investigated at different solids concentration (1-10%) of coal. The results of the present study suggested that the rate of desulfurization was retarded at higher coal pulp density. The optimum pulp density found 5% at which about 48% of the total sulfur was removed from the coal.

Keywords: biodesulfurization, bioreactor, coal, pyrite

Procedia PDF Downloads 496

Authors: C. Temaneh-Nyah, F. A. Phiri, D. Karegeya

Abstract:

This paper presents an algorithm for obtaining the map of subscriber’s density distribution for a mobile wireless communication network based on the actual subscriber's traffic data obtained from the base station. This is useful in statistical characterization of the mobile wireless network.

Keywords: electromagnetic compatibility, statistical analysis, simulation of communication network, subscriber density

Procedia PDF Downloads 310

Authors: Bok Check Meng, Goh Ying Soon

Abstract:

Giving additional learning materials such as Chinese fantasy novel to non-native learners can be strenuous. Instructors have to understand the underpinning theories about cognitive theory for new word instruction. This paper discusses the underpinning theories. Relevant literature reviews are given. There are basically five major areas of cognitive related theories mentioned in this article. These include motivational learning theory, Affective theory of learning, Cognitive psychology theory, Vocabulary acquisition theory and Bloom’s cognitive levels theory. A theoretical framework has been constructed. Thus, this will give a hand in ensuring non-native learners might gain positive outcomes in the instruction process. Instructors who are interested in teaching new word from Chinese fantasy novel in specific to support additional learning might be able to get insights from this article.

Keywords: Chinese fantasy novel, new word teaching, non-native learners, cognitive theory, bloom

Procedia PDF Downloads 735

Authors: Oluwatayo Abioye, Anthony Okoh

Abstract:

In the past view decades; human has experienced outbreaks of infections caused by pathogenic Vibrio spp which are commonly found in aquatic milieu. Asides the well-known Vibrio cholerae, discovery of other pathogens in this genus has been on the increase. While the dynamics of occurrence and distribution of Vibrio spp have been linked to some physicochemical parameters in salt water, data in relation to fresh water is limited. Hence, two rivers of importance in the Eastern Cape, South Africa were selected for this study. In all, eleven sampling sites were systematically identified and relevant physicochemical parameters, as well as Vibrio spp density, were determined for the period of six months using standard instruments and methods. Results were statistically analysed to determined key physicochemical parameters that determine the density of Vibrio spp in the selected rivers. Results: The density of Vibrio spp in all the sampling points ranges between < 1 CFU/mL to 174 x 10-2 CFU/mL. The physicochemical parameters of some of the sampling points were above the recommended standards. The regression analysis showed that Vibrio density in the selected rivers depends on a complex relationship between various physicochemical parameters. Conclusion: This study suggests that Vibrio spp density in fresh water does not depend on only temperature and salinity as suggested by earlier studies on salt water but rather on a complex relationship between several physicochemical parameters.

Keywords: vibrio density, physicochemical properties, pathogen, aquatic milieu

Procedia PDF Downloads 263

Authors: C. S. Marques, M. J. Reis Lima, J. Oliveira, E. Teixeira-Lemos

Abstract:

The growing concerns for physical wellbeing and health have been reflected in the way we choose food in our table. Nowadays, we are all more informed consumers and choose healthier foods. On the other hand, stroke, cancer and atherosclerosis may be somehow minimized by the intake of some bioactive compounds present in food, the so-called nutraceuticals and functional foods. The aim of this work was to make a revision of the published studies about the effects of some bioactive compounds, namely lycopene in human health, in the prevention of diseases, thus playing the role of a functional food. Free radical in human body can induce cell damage and consequently can be responsible for the development of some cancers and chronic diseases. Lycopene is one of the most powerful antioxidants known, being the predominant carotenoid in tomato. The respective chemistry, bioavailability, and its functional role in the prevention of several diseases will be object of this work. On the other hand the inclusion of lycopene in some foods can also be made by biotechnology and represents a way to recover the wastes in the tomato industry with nutritional positive effects in health.

Keywords: tomato, lycopene, bioavailability, functional foods, carotenoids, cancer and antioxidants

Procedia PDF Downloads 616

Authors: Douglas Dunn, Ricahrd Walton, Matthew Warner-Smith, Chirag Mistry, Kan Ren, David Roder

Abstract:

Introduction: Breast density is a risk factor for breast cancer, both due to increased fibro glandular tissue that can harbor malignancy and the masking of lesions on mammography. Therefore, evaluation of breast density measurement is useful for risk stratification on an individual and population level. This study investigates the performance of Lunit INSIGHT MMG for automated breast density measurement. We analyze the reliability of Lunit compared to breast radiologists, explore density variations across the BreastScreen NSW population, and examine the impact of breast implants on density measurements. Methods: 15,518 mammograms were utilized for a comparative analysis of intra- and inter-reader reliability between Lunit INSIGHT MMG and breast radiologists. Subsequently, Lunit was used to evaluate 624,113 mammograms for investigation of density variations according to age and birth country, providing insights into diverse population subgroups. Finally, we compared breast density in 4,047 clients with implants to clients without implants, controlling for age and birth country. Results: Inter-reader variability between Lunit and Breast Radiologists weighted kappa coefficient was 0.72 (95%CI 0.71-0.73). Highest breast densities were seen in women with a North-East Asia background, whilst those of Aboriginal background had the lowest density. Across all backgrounds, density was demonstrated to reduce with age, though at different rates according to country of birth. Clients with implants had higher density relative to the age-matched no-implant strata. Conclusion: Lunit INSIGHT MMG demonstrates reasonable inter- and intra-observer reliability for automated breast density measurement. The scale of this study is significantly larger than any previous study assessing breast density due to the ability to process large volumes of data using AI. As a result, it provides valuable insights into population-level density variations. Our findings highlight the influence of age, birth country, and breast implants on density, emphasizing the need for personalized risk assessment and screening approaches. The large-scale and diverse nature of this study enhances the generalisability of our results, offering valuable information for breast cancer screening programs internationally.

Keywords: breast cancer, screening, breast density, artificial intelligence, mammography

Procedia PDF Downloads 13

Authors: Samir Hmaimou, Marouane Ait Lahcen, Mohamed Adardour, Mohamed Maatallah, Abdesselam Baouid

Abstract:

Due to (3 + 2) cycloaddition and condensation reaction, a wide range of synthetic routes can be used to obtain biologically active heterocyclic compounds. Condensation and (3+2) cycloaddition reactions in heterocyclic syntheses are versatile due to the wide variety of possible combinations of several atoms of the reactants. In this article, we first outline the synthesis of benzodiazepine 4 with two dipolarophilic centers (C=C and C=N) by condensation reaction. Then, we use it for cycloaddition reactions (3+2) with nitrile oxides to prepare oxadiazole-benzodiazepines and pyrazole-benzodiazepine compounds. ¹H and ¹³C NMR are used to establish all the structures of the synthesized products. These condensation and cycloaddition reactions were then analyzed using density functional theory (DFT) calculations at the B3LYP/6-311G(d,p) theoretical level. In this study, the mechanism of the one-step cycloaddition reaction was investigated. Molecular electrostatic potential (MEP) was used to identify the electrophilic and nucleophilic attack sites of the molecules studied. Additionally, Fukui investigations (electrophilic f- and nucleophilic f+) in the various reaction centers of the reactants demonstrate that, whether in the condensation reaction or cycloaddition, the reaction proceeds through the atomic centers with the most important Fukui functions, which is in full agreement with experimental observations. In the condensation reaction, thermodynamic control of regio, chemo, and stereoselectivity is observed, while those of cycloaddition are subject to kinetic control.

Keywords: cycloaddition reaction, regioselectivity, mechanism reaction, NMR analysis

Procedia PDF Downloads 23

Authors: Hexiong Liu

Abstract:

Powder metallurgy is the optimal method for the consolidation and preparation of W(Mo) alloys, which exhibit excellent application prospects at high temperatures. The properties of W(Mo) alloys are closely related to the sintered density. However, controlling the sintered density and porosity of these alloys is still challenging. In the past, the regulation methods mainly focused on time-consuming and costly trial-and-error experiments. In this study, the sintering data for more than a dozen W(Mo) alloys constituted a small-scale dataset, including both solid and liquid phases of sintering. Furthermore, simple descriptors were used to predict the sintered density of W(Mo) alloys based on the descriptor selection strategy and machine learning method (ML), where the ML algorithm included the least absolute shrinkage and selection operator (Lasso) regression, k-nearest neighbor (k-NN), random forest (RF), and multi-layer perceptron (MLP). The results showed that the interpretable descriptors extracted by our proposed selection strategy and the MLP neural network achieved a high prediction accuracy (R>0.950). By further predicting the sintered density of W(Mo) alloys using different sintering processes, the error between the predicted and experimental values was less than 0.063, confirming the application potential of the model.

Keywords: sintered density, machine learning, interpretable descriptors, W(Mo) alloy

Procedia PDF Downloads 82

Authors: Thangaraj Arasakumar, Athar Ata, Palathurai Subramaniam Mohan

Abstract:

A series of novel 4-quinolone-3-carboxylic acid grafted spiropyrrolidines as new type of antibacterial agents were synthesized via multicomponent 1,3-dipolar cycloaddition reaction of an azomethine ylides with a newly prepared (E)-4-oxo-6-(3-phenyl-acryloyl)-1,4-dihydro-quinoline-3-carboxylic acids in high regioselectivity with good yields. The structure of cycloadduct characterized by FT IR, mass, 1H, 13C, 2D NMR techniques and elemental analysis. Structure and spectrometry of compound 8a has been investigated theoretically by using HF and DFT approach at B3LYP, M05-2x/6-31G* levels of theories. The optimized geometries and calculated vibrational frequencies are evaluated via comparison with experimental values. A good agreement is found between the measured and calculated values. The DFT studies support the molecular mechanism of this cycloaddition reaction and determine the molecular electrostatic potential and thermodynamic properties. Furthermore, the antibacterial activities of synthesized compounds were evaluated against Gram-positive bacteria (Staphylococcus aureus, Bacillus subtilis) and Gram-negative bacteria strains (Escherichia coli, Klebsiella pneumoniae). Among 21 compounds screened, 8f and 8p were found to be more active against tested bacteria.

Keywords: antibacterial activity, azomethine ylide, DFT calculation, spirooxindole

Procedia PDF Downloads 216

Authors: Janani V., Tanika Singh, Bala Subramanian R., Santosh Kumar Sharma

Abstract:

Higher education across the globe is undergoing a sea change. This has created a varied management of higher education in Indian universities, and therefore, we find no universal law regarding HR policies and practices in these universities. As a result, faculty retention is very low, which is a serious concern for educational leaders such as vice-chancellors or directors working in the higher education sector. We can understand this phenomenon in the light of various management theories, among which theory z proposed by William Ouchi is a prominent one. With this backdrop, the present article strives to contextualize theory z in Indian higher education. For the said purpose, qualitative methodology has been adopted, and accordingly, propositions have been generated. We believe that this article will motivate other researchers to empirically test the generated propositions and thereby contribute in the existing literature.

Keywords: education, managemenet, motivation, Theory X, Theory Y, Theory Z, faculty members, universities, India

Procedia PDF Downloads 117

Authors: Zhengyang Ma, Zhiyao Li, Jiayi Zhang

Abstract:

This article examines the prospect theory’s arguments about decision-making through two case studies, the First Gulf War and Russia’s annexation of Crimea. The article uses the methods of comparative case analysis and process tracing to investigate the prospect theory’s fundamental arguments. Through evidence derived from existing primary and secondary sources, this paper argues that both former U.S. President Bush and Russian President Putin viewed their situations as a domain of loss and made risky decisions to prevent further deterioration, which attests the arguments of the prospect theory. After the two case studies, this article also discusses how the prospect theory could be used in analyzing the decision-making process that led to the current Russia-Ukraine War.

Keywords: the prospect theory, international relations, the first gulf war, the crimea crisis

Procedia PDF Downloads 126

Authors: Juang R. Matangaran, Erianto I. Putra, Iis Diatin, Muhammad Mujahid, Qi Adlan

Abstract:

Industrial plantation forest is the producer of logs in Indonesia. Several companies of industrial plantation forest have been successfully planted with fast-growing species, and it entered their annual harvesting period. Heavy machines such as forwarders are used in timber harvesting to extract logs from stump to landing site. The negative impact of using such machines are loss of topsoil and soil compaction. Compacted soil is considered unfavorable for plant growth. The research objectives were to analyze the soil bulk density, rut, and cone index of the soil caused by a forwarder passes, to analyze the relation between several times of forwarder passes to the increase of soil bulk density. A Valmet forwarder was used in this research. Soil bulk density at soil surface and cone index from the soil surface to the 50 cm depth of soil were measured at the harvested area. The result showed that soil bulk density increase with the increase of the Valmet forwarder passes. Maximum soil bulk density occurred after 5 times forwarder Valmet passed. The cone index tended to increase from the surface until 50 cm depth of soil. Rut formed and high soil bulk density indicated the soil compaction occurred by the forwarder operation.

Keywords: bulk density, forwarder Valmet, plantation forest, soil compaction, timber harvesting

Procedia PDF Downloads 146

Authors: Jae Won Shin, Chang Ho Hyun

Abstract:

A disintegration of deuterons by photons (dγ → np) reaction model for GEANT4 is developed in this work. An effective field theory with dibaryon fields Introducing a dibaryon field, we can take into account the effective range contribution to the propagator up to infinite order, and it consequently makes the convergence of the theory better than the pionless effective field theory without dibaryon fields. We develop a hadronic model for GEANT4 which is specialized for the disintegration of the deuteron by photons, dγ → np. For the description of two-nucleon interactions, we employ an effective field theory so called pionless theory with dibaryon fields (dEFT). In spite of its simplicity, the theory has proven very effective and useful in the applications to various two-nucleon systems and processes at low energies. We apply the new model of GEANT4 (G4dEFT) to the calculation of total and differential cross sections in dγ → np, and obtain good agreements to experimental data for a wide range of incoming photon energies.

Keywords: dγ → np, dibaryon fields, effective field theory, GEANT4

Procedia PDF Downloads 380

Authors: Karolis Leonavičius, Dalius Kučiauskas, Dangiras Lukošius, Arnoldas Jasiūnas, Kostas Zdanys, Rokas Stanislovas, Emilis Gegevičius, Žana Kapustina, Juozas Nainys

Abstract:

Screening throughput is a common bottleneck in many research areas, including functional genomics, drug discovery, and directed evolution. High-throughput screening techniques can be classified into two main categories: (i) affinity-based screening and (ii) functional screening. The first one relies on binding assays that provide information about the affinity of a test molecule for a target binding site. Binding assays are relatively easy to establish; however, they reveal no functional activity. In contrast, functional assays show an effect triggered by the interaction of a ligand at a target binding site. Functional assays might be based on a broad range of readouts, such as cell proliferation, reporter gene expression, downstream signaling, and other effects that are a consequence of ligand binding. Screening of large cell or gene libraries based on direct activity rather than binding affinity is now a preferred strategy in many areas of research as functional assays more closely resemble the context where entities of interest are anticipated to act. Droplet sorting is the basis of high-throughput functional biological screening, yet its applicability is limited due to the technical complexity of integrating high-performance droplet analysis and manipulation systems. As a solution, the Droplet Genomics Styx platform enables custom droplet sorting workflows, which are necessary for the development of early-stage or complex biological therapeutics or industrially important biocatalysts. The poster will focus on the technical design considerations of Styx in the context of its application spectra.

Keywords: functional screening, droplet microfluidics, droplet sorting, dielectrophoresis

Procedia PDF Downloads 137

Authors: Hanaa H. Abd El Baky, Gamal S. El Baroty, Eman A. Ibrahem

Abstract:

Microalgae Scenedesmus obliquus, the carotenoides (astaxanine and β-caroteine) were identified as the major bioactive constituents. In this work we prepared functional pre-biotic cakes to increase general mental health. Functional cakes were formulated by adding algal caroteinods at 2 and 4 mg/100g to flower and the cakes were storage for 20 days. Oxidative stability of both function cakes products were examined during storage periods by DPPH and TBA assays, and the results revealed that both values in function food products were significantly much low than that in untreated food products. Data of sensory evaluation revealed that treated biscuit and cakes with algae or algae extracts were significantly acceptable as control for main sensory characteristics (colour, odour/aroma, flavour, texture, the global appreciation, and overall acceptability). Thus, it could be concluded that functional biscuits and cakes (very popular and well balanced nutritional food) had good sensory and nutritional profiles and can be developed as new niche food market.

Keywords: Scenedesmus obliquus, carotenoids, functional cakes antioxidant, nutritional profiles

Procedia PDF Downloads 284

Authors: Nelson Nenuwe

Abstract:

The behavior of interacting electrons in one dimension was studied by calculating correlation functions and critical exponents at zero and external magnetic fields for arbitrary band filling. The technique employed in this study is based on the conformal field theory (CFT). The charge and spin degrees of freedom are separated, and described by two independent conformal theories. A detailed comparison of the t-J model with the repulsive Hubbard model was then undertaken with emphasis on their Tomonaga-Luttinger (TL) liquid properties. Near half-filling the exponents of the t-J model take the values of the strong-correlation limit of the Hubbard model, and in the low-density limit the exponents are those of a non-interacting system. The critical exponents obtained in this study belong to the repulsive TL liquid (conducting phase) and attractive TL liquid (superconducting phase). The theoretical results from this study find applications in one-dimensional organic conductors (TTF-TCNQ), organic superconductors (Bechgaard salts) and carbon nanotubes (SWCNTs, DWCNTs and MWCNTs). For instance, the critical exponent at from this study is consistent with the experimental result from optical and photoemission evidence of TL liquid in one-dimensional metallic Bechgaard salt- (TMTSF)2PF6.

Keywords: critical exponents, conformal field theory, Hubbard model, t-J model

Procedia PDF Downloads 344

Authors: Amel Souidi, S. Bentata, B. Bouadjemi, T. Lantri, Z. Aziz

Abstract:

Perovskite materials which include magnetic elements have relevance due to the technological perspectives in the spintronics industry. In this work, we have investigated the structural, electronic and magnetic properties of double perovskites Ba2MnXO6 with X= Mo and W by using the full-potential linearized augmented plane wave (FP-LAPW) method based on Density Functional Theory (DFT) [1, 2] as implemented in the WIEN2K [3] code. The interchange-correlation potential was included through the generalized gradient approximation (GGA) [4] as well as taking into account the on-site coulomb repulsive interaction in (GGA+U) approach. We have analyzed the structural parameters, charge and spin densities, total and partial densities of states. The results show that the materials crystallize in the 225 space group (Fm-3m) and have a lattice parameter of about 7.97 Å and 7.95 Å for Ba2MnMoO6 and Ba2MnWO6, respectively. The band structures reveal a metallic ferromagnetic (FM) ground state in Ba2MnMoO6 and half-metallic (HM) ferromagnetic (FM) ground state in the Ba2MnWO6 compound, with total magnetic moment equal 2.9951μB (Ba2MnMoO6 ) and 4.0001μB (Ba2MnWO6 ). The GGA+U calculations predict an energy gap in the spin-up bands in Ba2MnWO6. So we estimate that this material with HM-FM nature implies a promising application in spin-electronics technology.

Keywords: double perovskites, electronic structure, first-principles, semiconductors

Procedia PDF Downloads 369