Search results for: functional calculations

Authors: Nutnicha Wongpadungkiat, Suwit Siriwatanayotin, Aluck Thipayarat, Punchira Vongsawasdi, Chotika Viriyarattanasak

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Chicken products are major export product of Thailand. With a dramatically increasing consumption of chicken product in the world, there are abundant wastes from chicken meat processing industry. Recently, much research in the development of value-added products from chicken meat industry has focused on the production of protein hydrolysate, utilized as food ingredients for human diet and animal feed. The present study aimed to determine the effect of thermal pre-treatment on functional properties of chicken protein hydrolysate. Chicken breasts were heated at 40, 60, 80 and 100ºC prior to hydrolysis by Alcalase at 60ºC, pH 8 for 4 hr. The hydrolysate was freeze-dried, and subsequently used for assessment of its functional properties molecular weight by gel electrophoresis (SDS-PAGE). The obtained results show that increasing the pre-treatment temperature increased oil holding capacity and emulsion stability while decreasing antioxidant activity and water holding capacity. The SDS-PAGE analysis showed the evidence of protein aggregation in the hydrolysate treated at the higher pre-treatment temperature. These results suggest the connection between molecular weight of the hydrolysate and its functional properties.

Keywords: chicken protein hydrolysate, enzymatic hydrolysis, thermal pretreatment, functional properties

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Authors: Tanu Malik, Eusebe Gnonlonfoun, Eudes L. Anihouvi

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The rise of nutrition-related diseases, increase of health care cost, and the social perception that food could directly affect health have naturally created an environment conducive to the development of foods and beverages with an asserted health benefit. Consumer habits have turned considerably healthier in recent years and led to the demand for fortified and enhanced foods that could adequately provide health benefits beyond necessary nutrients for humans when they are consumed as part of the diet and regularly. These trends have developed a global market for functional foods, that grows annually and undoubtedly requires to be diversified. Product development appears thus as a key research priority for both the food industry and science sectors. The health benefits of these functional foods are summarized in two possible ways: either indirectly as a desired result of biogenic effect or through the direct interaction of ingested live microorganisms with the host (probiotic effect). This paper reviews functional foods and their beneficial health effects with a key focus on probiotics for the possible expansion of their use by the food industry in order to develop non-dairy based probiotics foods. Likewise, it reveals the need for more researches oriented towards an accurate understanding of the possible interaction between probiotic strains and the matrix and, on the other hand, the interaction between probiotic strains and some enzymes used during food manufacturing.

Keywords: functional foods, food industry, health benefits, probiotics

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Authors: D. Supaporn, B. Julaluk

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The purposes of this study were to study symptom cluster, functional status and quality of life of patients with chronic obstructive pulmonary disease (COPD), and to examine factors related to and predicting symptom cluster, functional status and quality of life of COPD patients. The sample was 180 COPD patients multi-stage random sampling from 4 hospitals in the eastern region, Thailand. The research instruments were 8 questionnaires and recorded forms measuring personal and illness data, co-morbidity, physical and psychological symptom, health status perception, social support, and regimen adherence, functional status and quality of life. Spearman rank and Pearson correlation coefficient, exploratory factors analysis and standard multiple regression were used to analyzed data. The findings revealed that two symptom clusters were generated: physical symptom cluster including dyspnea, fatigue and insomnia; and, psychological symptom cluster including anxiety and depression. Scores of physical symptom cluster was at moderate level while that of psychological symptom cluster was at low level. Scores on functional status, social support and overall regimen adherence were at good level whereas scores on quality of life and health status perception were at moderate level. Disease severity was positively related to physical symptom cluster, psychological symptom cluster and quality of life, and was negatively related to functional status at a moderate level (rs = .512, .509, .588 and -.611, respectively). Co-morbidity was positively related to physical symptom cluster and psychological symptom cluster at a low level (r = .179 and .176, respectively). Regimen adherence was negatively related to quality of life and psychological symptom cluster at a low level (r=-.277 and -.309, respectively), and was positively related to functional status at a moderate level (r=.331). Health status perception was negatively related to physical symptom cluster, psychological symptom cluster and quality of life at a moderate to high level (r = -.567, -.640 and -.721, respectively) and was positively related to functional status at a high level (r = .732). Social support was positively related to functional status (r=.235) and was negatively related to quality of life at a low level (r=-.178). Physical symptom cluster was negatively related to functional status (r= -.490) and was positively related to quality of life at a moderate level (r=.566). Psychological symptom cluster was negatively related to functional status and was positively related to quality of life at a moderate level (r= -.566 and .559, respectively). Disease severity, co-morbidity and health status perception could predict 40.2% of the variance of physical symptom cluster. Disease severity, co-morbidity, regimen adherence and health status perception could predict 49.8% of the variance of psychological symptom cluster. Co-morbidity, regimen adherence and health status perception could predict 65.0% of the variance of functional status. Disease severity, health status perception and physical symptom cluster could predict 60.0% of the variance of quality of life in COPD patients. The results of this study can be used for enhancing quality of life of COPD patients.

Keywords: chronic obstructive pulmonary disease, functional status, quality of life, symptom cluster

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Authors: Michiko Miyamoto

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The market for "functional foods" and "foods with functional claims" that are effective in maintaining and improving health, has expanded year by year due to the entry of major food and beverage manufacturers following the introduction of the specified health food system in 1991 in Japan. To bring health claims related products or services to the market, it is necessary to let consumers to learn about these products or services; an effective marketing through advertising are important. This research proposes a framework for an effective advertisement medium for the food supplement industry by using survey data of 2,500 people.

Keywords: functional foods, dietary supplements, marketing strategy, structural equation modeling

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Authors: Sari Aouatef, Larabi Amina

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First-principles calculations within density functional theory based are used to investigate the influence of doped rare earth elements on some properties of perovskite systems Dy₀.₀₆₂₅Y₀.₉₃₇₅FeO₃ and Dy₀.₁₂₅ Y₀.₈₇₅ FeO₃. The electronic and magnetic properties are studied by means of the full-potential linearized augmented plane wave method with Vasp code. The calculated densities of states presented in this work identify the semiconducting behavior for Dy₀.₁₂₅ Y₀.₈₇₅ FeO₃, and the semi-metallic behavior for Dy₀.₀₆₂₅Y₀.₉₃₇₅ FeO₃. Besides, to investigate magnetic properties of several compounds, four magnetic configurations are considered (ferromagnetic (FM), antiferromagnetic type A (A-AFM), antiferromagnetic type C (C-AFM) and antiferromagnetic type G (G-AFM). By doping the Dy element, the system shows different changes in the magnetic order and electronic structure. It is found that Dy₀.₀₆₂₅Y₀.₉₃₇₅ FeO₃ exhibits the strongest magnetic change corresponding to the transition to the ferromagnetic order with the largest magnetic moment of 4.997.

Keywords: DFT, Perovskites, multiferroic, magnetic properties

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Authors: Sundaram Chandrasekaran, Seung Hyun Hur

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Exploring strategies for oxygen vacancy engineering under mild conditions and understanding the relationship between dislocations and photoelectrochemical (PEC) cell performance are challenging issues for designing high performance PEC devices. Therefore, it is very important to understand that how the oxygen vacancies (VO) or other defect states affect the performance of the photocatalyst in photoelectric transfer. So far, it has been found that defects in nano or micro crystals can have two possible significances on the PEC performance. Firstly, an electron-hole pair produced at the interface of photoelectrode and electrolyte can recombine at the defect centers under illumination of light, thereby reducing the PEC performances. On the other hand, the defects could lead to a higher light absorption in the longer wavelength region and may act as energy centers for the water splitting reaction that can improve the PEC performances. Even if the dislocation growth of ZnO has been verified by the full density functional theory (DFT) calculations and local density approximation calculations (LDA), it requires further studies to correlate the structures of ZnO and PEC performances. Exploring the hybrid structures composed of graphene oxide (GO) and ZnO nanostructures offer not only the vision of how the complex structure form from a simple starting materials but also the tools to improve PEC performances by understanding the underlying mechanisms of mutual interactions. As there are few studies for the ZnO growth with other materials and the growth mechanism in those cases has not been clearly explored yet, it is very important to understand the fundamental growth process of nanomaterials with the specific materials, so that rational and controllable syntheses of efficient ZnO-based hybrid materials can be designed to prepare nanostructures that can exhibit significant PEC performances. Herein, we fabricated various ZnO nanostructures such as hollow sphere, bucky bowl, nanorod and triangle, investigated their pH dependent growth mechanism, and correlated the PEC performances with them. Especially, the origin of well-controlled dislocation-driven growth and its transformation mechanism of ZnO nanorods to triangles on the GO surface were discussed in detail. Surprisingly, the addition of GO during the synthesis process not only tunes the morphology of ZnO nanocrystals and also creates more oxygen vacancies (oxygen defects) in the lattice of ZnO, which obviously suggest that the oxygen vacancies be created by the redox reaction between GO and ZnO in which the surface oxygen is extracted from the surface of ZnO by the functional groups of GO. On the basis of our experimental and theoretical analysis, the detailed mechanism for the formation of specific structural shapes and oxygen vacancies via dislocation, and its impact in PEC performances are explored. In water splitting performance, the maximum photocurrent density of GO-ZnO triangles was 1.517mA/cm-2 (under UV light ~ 360 nm) vs. RHE with high incident photon to current conversion Efficiency (IPCE) of 10.41%, which is the highest among all samples fabricated in this study and also one of the highest IPCE reported so far obtained from GO-ZnO triangular shaped photocatalyst.

Keywords: dislocation driven growth, zinc oxide, graphene oxide, water splitting

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Authors: Nurvita Wijayanti

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The movie titled The King’s Speech is based on a true story telling an English king suffers from stuttering and how he gets the treatment from the therapist, so that he can reduce the high frequency on stuttering. The treatment uses the unique approach implying the linguistic principles. This study shows how the language works significantly in order to treat the stuttering sufferer using psychological approach. Therefore, the linguistic study is done to analyze the treatment activity. Halliday’s Systemic Functional Grammar is used as the main approach in this study along with qualitative descriptive method. The study finds that the therapist though using the orthodox approach applies the psycholinguistic method to overcome the king’s stuttering.

Keywords: psycholinguistics, stuttering, systemic functional grammar, treatment

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Authors: Marjan Heidarian Dehkordi, Hossein Allahyari, Bruce Parker, Reza Talaee-Hassanlouei

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The Western flower thrips, Frankliniella occidentalis Priesner (Thysanoptera: Thripidae), is a significant pest of many economically important crops. This study evaluated the functional responses, prey-stage preferences and mutual interference of Amblyseius swirskii Anthias-Henriot (Acari: Phytoseiidae) with F. occidentalis as the host under laboratory conditions. The predator species showed no prey stage preference for either prey 1st or 2nd instar. Logistic regression analysis suggested Type II (convex) functional response for the predator species. Consequently, the per capita searching efficiency decreased significantly from 1.2425 to -7.4987 as predator densities increased from 2 to 8. The findings from this study could help select better biological control agents for effective control of F. occidentalis and other pests in vegetable production.

Keywords: biological control, functional responses, mutual interference, prey-stage preferences

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Authors: Nadia Ezzat Al-Kirbasee, Ahlam Hussein Hassan, Shatha Raheem Helal Alhimidi, Doaa Ezzat Al-Kirbasee, Muhsen Abood Muhsen Al-Ibadi

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Through DFT/QTAIM calculations, we have provided new insights into the nature of the M-M, M-H, M-O, and M-C bonds of the (Cp*Ru)n(Cp*Os)3−n(μ3-O)2(μ-H)(Cp* = η5-C5Me5, n= 3,2,1,0). The topological analysis of the electron density reveals important details of the chemical bonding interactions in the clusters. Calculations confirm the absence of bond critical points (BCP) and the corresponding bond paths (BP) between Ru-Ru, Ru-Os, and Os-Os. The position of bridging hydrides and Oxo atoms coordinated to Ru-Ru, Ru-Os, and Os-Os determines the distribution of the electron densities and which strongly affects the formation of the bonds between these transition metal atoms. On the other hand, the results confirm that the four clusters contain a 6c–12e and 4c–2e bonding interaction delocalized over M3(μ-H)(μ-O)2 and M3(μ-H), respectively, as revealed by the non-negligible delocalization indexes calculations. The small values for electron density ρ(b) above zero, together with the small values, again above zero, for laplacian ∇2ρ(b) and the small negative values for total energy density H(b) are shown by the Ru-H, Os-H, Ru-O, and Os-O bonds in the four clusters are typical of open shell interactions. Also, the topological data for the bonds between Ru and Os atoms with the C atoms of the pentamethylcyclopentadienyl (Cp*) ring ligands are basically similar and show properties very consistent with open shell interactions in the QTAIM classification.

Keywords: metal-metal and metal-ligand interactions, organometallic complexes, topological analysis, DFT and QTAIM analyses

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Authors: Yalong Jiang, Zheru Chi

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In this paper, we study the factors which determine the capacity of a Convolutional Neural Network (CNN) model and propose the ways to evaluate and adjust the capacity of a CNN model for best matching to a specific pattern recognition task. Firstly, a scheme is proposed to adjust the number of independent functional units within a CNN model to make it be better fitted to a task. Secondly, the number of independent functional units in the capsule network is adjusted to fit it to the training dataset. Thirdly, a method based on Bayesian GAN is proposed to enrich the variances in the current dataset to increase its complexity. Experimental results on the PASCAL VOC 2010 Person Part dataset and the MNIST dataset show that, in both conventional CNN models and capsule networks, the number of independent functional units is an important factor that determines the capacity of a network model. By adjusting the number of functional units, the capacity of a model can better match the complexity of a dataset.

Keywords: CNN, convolutional neural network, capsule network, capacity optimization, character recognition, data augmentation, semantic segmentation

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Authors: Luv Sharma

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Sex determination has been the most intriguing puzzle for forensic pathologists and anthropologists, for which efforts have been made for a long. Sexual dimorphism is well established in the adult pelvis, and it is known to provide the highest level of information about sexual dimorphism. This study was conducted to know whether this dimorphism exists in fetal bones or not. A total of 34 pairs of fetal pelvis bones (22 males and 12 Females), ages ranging from 4 months to full term, were collected from unidentified dead fetuses brought to the Department of Forensic Medicine for routine medicolegal autopsies to study for sexual dimorphism in the Department of Anatomy, Pt. BD Sharma PGIMS, Rohtak. Samples were divided into 2 age groups, and various metric parameters were recorded with the help of a digital vernier caliper. Data obtained was subjected to descriptive and discriminant functional analysis. Results of Descriptive and Discriminant Functional Analysis showed that sex determination can be done with 100% accuracy by using different combinations of parameters of fetal ilium. This study illustrates that sexual dimorphism exists from early fetal life after mid-pregnancy; it can be clearly established by discriminant functional analysis.

Keywords: Ilium, fetus, sex determination, morphometric

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Authors: B. Bouadjemi, S. Bentata, W. Benstaali, A. Souidi, A. Abbad, T. Lantri, Z. Aziz, A. Zitouni

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The electronic and magnetic structures of double perovskite Ba2MnMoO6 are systematically investigated using the first principle method of the Full Potential Linear Augmented Plane Waves Plus the Local Orbitals (FP-LAPW+LO) within the Local Spin Density Approximation (LSDA) and the Generalized Gradient Approximation (GGA). In order to take into account the strong on-site Coulomb interaction, we included the Hubbard correlation terms: LSDA+U and GGA+U approaches. Whereas half-metallic ferromagnetic character is observed due to dominant Mn spin-up and Mo spin-down contributions insulating ground state is obtained. The LSDA+U and GGA+U calculations yield better agreement with the theoretical and the experimental results than LSDA and GGA do.

Keywords: electronic structure, double perovskite, first principles, Ba2MnMoO6, half-metallic

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Authors: Shu-Ching Chen, Li-Yun Lee

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The purpose of the study was to identify the factors associated with head and neck cancer-related lymphoedema (HNCRL)-related symptoms, body image, and HNCRL-related functional outcomes among patients with resected advanced head and neck cancer. A cross-sectional correlational design was conducted to examine the predictors of HNCRL-related functional outcomes in patients with resected advanced head and neck cancer. Eligible patients were recruited from a single medical center in northern Taiwan. Consecutive patients were approached and recruited from the Radiation Head and Neck Outpatient Department of this medical center. Eligible subjects were assessed for the Symptom Distress Scale–Modified for Head and Neck Cancer (SDS-mhnc), Brief International Classification of Functioning, Disability and Health (ICF) Core Set for Head and Neck Cancer (BCSQ-H&N), Body Image Scale–Modified (BIS-m), The MD Anderson Head and Neck Lymphedema Rating Scale (MDAHNLRS), The Foldi’s Stages of Lymphedema (Foldi’s Scale), Patterson’s Scale, UCLA Shoulder Rating Scale (UCLA SRS), and Karnofsky’s Performance Status Index (KPS). The results showed that the worst problems with body HNCRL functional outcomes. Patients’ HNCRL symptom distress and performance status are robust predictors across over for overall HNCRL functional outcomes, problems with body HNCRL functional outcomes, and activity and social functioning HNCRL functional outcomes. Based on the results of this period research program, we will develop a Cancer Rehabilitation and Lymphedema Care Program (CRLCP) to use in the care of patients with resected advanced head and neck cancer.

Keywords: head and neck cancer, resected, lymphedema, symptom, body image, functional outcome

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Authors: Kobus-Cisowska Joanna, Flaczyk Ewa, Gramza-Michalowska Anna, Kmiecik Dominik, Przeor Monika, Marcinkowska Agata, Korczak Józef

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The object of this study was to develop recipes and technology of production of functional bread with morus alba fruit addition. There were prepared four samples of functional breads and the control sample also. Bread recipe was designed for supporting the treatment of anemia, diabetes, obesity and cardiovascular diseases. Samples of bread were baked with mixes directly after preparation and after three months' storage, each time preparing the water and methanol extracts. The sensory analysis and nutritional value were estimated. The antioxidant activity were estimated used tests such as the ability to scavenge free radical DPPH, the ability to scavenge the ABTS cation, chelating properties and the total content of polyphenols. The study results showed that the prepared sample of functional breads were characterized by a high nutritional value with high concentration of biologically active compounds which showed antioxidant activity. In addition, the profile sensory of bread samples was highly rated. However, to determine whether they can be considered as a new product preset pro-health properties require additional nutritional studies - clinical trials.

Keywords: functional food, breads, white mulberry, bioactive components

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Authors: Sreejani Barua, P. P. Srivastav

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Formulation of new functional food products for diabetes patients and obsessed people is a challenge for food industries till date. Starch is a certainly happening, ecological, reasonable and profusely obtainable polysaccharide in plant material. In the present scenario, there is a great interest in modifying starch functional properties without destroying its granular structure using different modification techniques. Resistant starch (RS) contains almost zero calories and can control blood glucose level to prevent diabetes. The current study focused on modification of mung bean starch which is a good source of legumes carbohydrate for the production of functional food. Heat moisture treatment (HMT) of mung starch was conducted at moisture content of 10-30%, temperature of 80-120 °C and time of 8-24 h.The content of resistant starch after modification was significantly increased from native starches containing RS 7.6%. The design combinations of HMT had been completed through Central Composite Rotatable Design (CCRD). The effects of HMT process variables on the yield of resistant starch was studied through Rapid Surface Methodology (RSM). The highest increase of resistant starch was found up to 34.39% when treated the native starch with 30% m.c at 120 °C temperature for 24 h.The functional properties of both native and modified mung bean starches showed that there was a reduction in the swelling power and swelling volume of HMT starches. However, the solubility of the HMT starches was higher than that of untreated native starch and also observed change in structural (scanning electron microscopy), X-Ray diffraction (XRD) pattern, blue value and thermal (differential scanning calorimetry) properties. Therefore, replacing native mung bean starch with heat-moisture treated mung bean starch leads to the development of new products with higher resistant starch levels and functional properties.

Keywords: Mung bean starch, heat moisture treatment, functional properties, resistant starch

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Authors: M. Adamski, J. Cwiklak

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The contemporary battlefield creates a demand for more costly and highly advanced munitions. Training personnel responsible for operations, as well as an immediate execution of combat tasks, which engage real assets, is unrealistic and economically not feasible. Owing to a wide array of exploited simulators and various types of imitators, it is possible to reduce the costs. One of the effective elements of training, which can be applied in the training of all service branches, are imitators of aerial targets. This research serves as an introduction to the commencement of design analysis over a real aerial target imitator. Within the project, the basic aerodynamic calculations were made, which enabled to determine its geometry, design layout, performance, as well as the mass balance of individual components. The conducted calculations of the parameters of flight characteristics come closer to the real performance of such unmanned aerial vehicles.

Keywords: aerial target, aerodynamics, imitator, performance

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Authors: M. Al Azri, M. Elzain, K. Bouziane, S. M. Chérif

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The electronic and magnetic properties of 6H-SiC with Mn impurities have been calculated using ab-initio calculations. Various configurations of Mn sites and Si and C vacancies were considered. The magnetic coupling between the two Mn atoms at substitutional and interstitials sites with and without vacancies is studied as a function of Mn atoms interatomic distance. It was found that the magnetic interaction energy decreases with increasing distance between the magnetic atoms. The energy levels appearing in the band gap due to vacancies and due to Mn impurities are determined. The calculated DOS’s are used to analyze the nature of the exchange interaction between the impurities. The band coupling model based on the p-d and d-d level repulsions between Mn and SiC has been used to describe the magnetism observed in each configuration. Furthermore, the impacts of applying U to Mn-d orbital on the magnetic moment have also been investigated. The results are used to understand the experimental data obtained on Mn- 6H-SiC (as-implanted and as –annealed) for various Mn concentration (CMn = 0.7%, 1.6%, 7%).

Keywords: ab-initio calculations, diluted magnetic semiconductors, magnetic properties, silicon carbide

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Authors: Drissi Mokhtaria, Chouaih Abdelkader, Fodil Hamzaoui

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Our work is about a comparison of experimental and theoretical results of the electron charge density distribution and the electrostatic potential around the M-Nitrophenol Molecule (m-NPH) kwon for its interesting physical characteristics. The molecular experimental results have been obtained from a high-resolution X-ray diffraction study. Theoretical investigations were performed under the Gaussian program using the Density Functional Theory at B3LYP level of theory at 6-31G*. The multipolar model of Hansen and Coppens was used for the experimental electron charge density distribution around the molecule, while we used the DFT methods for the theoretical calculations. The electron charge density obtained in both methods allowed us to find out the different molecular properties such us the electrostatic potential and the dipole moment which were finally subject to a comparison leading to an outcome of a good matching results obtained in both methods.

Keywords: electron charge density, m-nitrophenol, nonlinear optical compound, electrostatic potential, optimized geometric

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Authors: A. Iqbal Banauaji, Muchamad Sholikun

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Diabetes mellitus (DM) is a metabolism disorder that tends to increase its prevalence in the world, including in Indonesia. The development of DM type 2 can cause oxidative stress characterized by an imbalance between oxidants and antioxidants in the body Increased oxidative stress causes type 2 diabetes mellitus to require intake of exogenous antioxidants in large quantities to inhibit oxidative damage in the body. Bran can be defined as a functional food because it consists of 11.39% fiberand 28.7% antioxidants and the purple yam consists of anthocyanin which functions as an antioxidant. With abundant amount and low price, purple yam and bran can be used for analog rice as the effort to diversify functional food. The antioxidant’s activity of analog rice from purple yam and bran which is measured by using DPPH’s method is 12,963%. The rough fiber’s level on the analog rice from purple yam is 2.985%. The water amount of analog rice from purple yam and bran is 8.726%. Analog rice from purple yam and bran has the similar texture as the usual rice, tasted slightly sweet, light purple colored, and smelled like bran.

Keywords: antioxidant, analog rice, functional food, diabetes mellitus

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Authors: S. N. Derrar, M. Sekkal-Rahal

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The Nonlinear optics (NLO) technique is widely used in the field of biological imaging. In fact, grafting biological entities with a high NLO response on tissues and cells enhances the NLO responses of these latter, and ameliorates, consequently, their biological imaging quality. In this optics, we carried out a theoretical study, in the aim of analyzing the peptide bonds created between alanine amino acid and both unnatural amino acids: L-Dopa and Azatryptophan, respectively. Ramachandran plots have been performed for these systems, and their structural parameters have been analyzed. The NLO responses of these peptides have been reported by calculating the first hyperpolarizability values of all the minima found on the plots. The use of such unnatural amino acids as endogenous probing molecules has been investigated through this study. The Density Functional Theory (DFT) has been used for structural properties, while the Second-order Møller-Plesset Perturbation Theory (MP2) has been employed for the NLO calculations.

Keywords: biological imaging, hyperpolarizability, nonlinear optics, probing molecule

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Authors: Mohammad Saeed Bahramy

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Transition metal dichalcogenides have experienced a resurgence of interest in the past few years owing to their rich properties, ranging from metals and superconductors to strongly spin-orbit-coupled semiconductors and charge-density-wave systems. In all these cases, the transition metal d-electrons mainly determine the ground state properties. This presentation focuses on the chalcogen-derived states. Combining density-functional theory calculations with spin- and angle-resolved photoemission, it is shown that these states generically host a coexistence of type I and type II three-dimensional bulk Dirac fermions as well as ladders of topological surface states and surface resonances. It will be discussed how these naturally arise within a single p-orbital manifold as a general consequence of a trigonal crystal field, and as such can be expected across many compounds. Our finding opens a new route to design topological materials with advanced functionalities.

Keywords: topology, electronic structure, Dirac semimetals, transition metal dichalcogenides

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Authors: Sunitha Thappa

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Business environment is a set of complex interdependent dimensions that corporates have to always be vigil in identifying the influential waves. Over the year business environment has evolved into a basket of uncertainties. Every organization strives to counter this dynamic nature of business environment by recurrently evaluating the primary and support activities of its value chain. This has led to companies redesigning their business models, reinvent business processes and operating procedure on unremitting basis. A few specific issues that are placed before the present day managers are breaking down the functional interpretation of any challenge that organizations confronts, reduction in organizational hierarchy and tackling the components of the value chain to retain their competitive advantage. It is how effectively managers detect the changes and swiftly reorient themselves to these changes that define their success or failure. Given the complexity of decision making in this dynamic environment, two important question placed before the B-schools of today. Firstly, are they grooming and nurturing managerial talent proficient enough to thrive in this multifaceted business environment? Secondly, are the management graduates walking through their portals, able to view challenges from a cross-functional perspective with emphasis to customer and process rather than hierarchy and functions. This paper focuses on the need for a process oriented approach to management education.

Keywords: management education, pedagogy, functional, process

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Authors: Ankit Kargeti, Ravikant Shrivastav, Tabish Rasheed

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The electronic structure calculation for the nanoclusters of AsSiTeB/SiAsBTe quaternary semiconductor alloy belonging to the III-V Group elements was performed. Motivation for this research work was to look for accurate electronic and geometric data of small nanoclusters of AsSiTeB/SiAsBTe in the gaseous form. The two clusters, one in the linear form and the other in the bent form, were studied under the framework of Density Functional Theory (DFT) using the B3LYP functional and LANL2DZ basis set with the software packaged Gaussian 16. We have discussed the Optimized Energy, Frontier Orbital Energy Gap in terms of HOMO-LUMO, Dipole Moment, Ionization Potential, Electron Affinity, Binding Energy, Embedding Energy, Density of States (DoS) spectrum for both structures. The important findings of the predicted nanostructures are that these structures have wide band gap energy, where linear structure has band gap energy (Eg) value is 2.375 eV and bent structure (Eg) value is 2.778 eV. Therefore, these structures can be utilized as wide band gap semiconductors. These structures have high electron affinity value of 4.259 eV for the linear structure and electron affinity value of 3.387 eV for the bent structure form. It shows that electron acceptor capability is high for both forms. The widely known application of these compounds is in the light emitting diodes due to their wide band gap nature.

Keywords: density functional theory, DFT, density functional theory, nanostructures, HOMO-LUMO, density of states

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Authors: Shittu Akinpelu, Issac Popoola

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The compound NbRhGe has been predicted to be a semiconductor with excellent mechanical properties. It is an indirect band gap material. The potential of NbRhGe for non-volatile data storage via element addition is being studied using the Density Functional Theory (DFT). Preliminary results on the electronic and magnetic properties are suggestive for their application in spintronic.

Keywords: half-metals, Heusler compound, semiconductor, spintronic

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Authors: Luciana P. Mazur, Tatiana A. Pozdniakova, Rui A. R. Boaventura, Vitor J. P. Vilar

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The principal mechanism of metal ions sequestration by brown algae involves the formation of complexes between the metal ion and functional groups present on the cell wall of the biological material. To understand the role of functional groups on copper(II) uptake by Ascophyllum nodosum, some functional groups were chemically modified. The esterification of carboxylic groups was carried out by suspending the biomass in a methanol/HCl solution under stirring for 48 h and the blocking of the sulfonic groups was performed by repeating the same procedure for 4 cycles of 48 h. The methylation of amines was conducted by suspending the biomass in a formaldehyde/formic acid solution under shaking for 6 h and the chemical modification of sulfhydryl groups on the biomass surface was achieved using dithiodipyridine for 1 h. Equilibrium sorption studies for Cu2+ using the raw and esterified algae were performed at pH 2.0 and 4.0. The experiments were performed using an initial copper concentration of 300 mg/L and algae dose of 1.0 g/L. After reaching the equilibrium, the metal in solution was quantified by atomic absorption spectrometry. The biological material was analyzed by Fourier Transform Infrared Spectroscopy and Potentiometric Titration techniques for functional groups identification and quantification, respectively. The results using unmodified algae showed that the maximum copper uptake capacity at pH 4.0 and 2.0 was 1.17 and 0.52 mmol/g, respectively. At acidic pH values most carboxyl groups are protonated and copper sorption suffered a significant reduction of 56%. Blocking the carboxylic, sulfonic, amines and sulfhydryl functional groups, copper uptake decreased by 24/26%, 69/81%, 1/23% and 40/27% at pH 2.0/4.0, respectively, when compared to the unmodified biomass. It was possible to conclude that the carboxylic and sulfonic groups are the main functional groups responsible for copper binding (>80%). This result is supported by the fact that the adsorption capacity is directly related to the presence of carboxylic groups of the alginate polymer, and the second most abundant acidic functional group in brown algae is the sulfonic acid of fucoidan that contributes, to a lower extent, to heavy metal binding, particularly at low pH.

Keywords: biosorption, brown marine macroalgae, copper, ion-exchange

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Authors: Hossam E. Emam

Abstract:

The functional textiles development history in the military field could be ascribed as a uniquely interesting research topic. Soldiers are like a high-performance athletes, where monitoring their physical and physiological capabilities is a vital requirement. Functional clothes represent a “second skin” that has a close, “intimate” relationship with the human body. For the application of textiles in military purposes, which is normally required in difficult weather and environmental conditions, several functions are required. The requirements for designing functional military textiles for soldier's protection can be categorized into three categories; i) battle field (protection from chemical warfare agents, flames, and thermal radiation), ii) environmental (water proof, air permeable, UV-protection, antibacterial), iii) physiological (minimize heat stress, low weight, insulative, durability). All of these requirements are important, but the means to fulfill these requirements are not simple and straight forward. Additionally, the combination of more than one function is reported to be very expensive and requires many complicated steps, and the final product is found to be low durability. Not only do all of these requirements are overlapping, but they are also contradicting each other at various levels. Thus, we plan to produce multi-functional textiles (e.g., anti-microbial, UV-protection, fire retardant, photoluminescent) to be applied in military clothes. The current project aims to use quite a simple and applicable technique through the modification of textiles with different coordination polymers and functionalized coordination polymers.

Keywords: functional textiles, military clothes, coordination polymers, antimicrobial, fire retardant, photolumenscent

Procedia PDF Downloads 164

Authors: Ahmed Ait Hou

Abstract:

The wing leading edge and nose cone of the space shuttle are fabricated from a reinforced carbon/carbon material. This material attains its durability from a diffusion coating of silicon carbide (SiC) and a glass sealant. During re-entry into the atmosphere, this material is subject to an oxidizing high-temperature environment. The use of thermochemical calculations resulting at the HSC CHEMISTRY software and its database allows us to interpret the phenomena of oxidation and chloridation observed on the wing leading edge and nose cone of the space shuttle during its mission in space. First study is the monitoring of the oxidation reaction of SiC. It has been demonstrated that thermal oxidation of the SiC gives the two compounds SiO₂(s) and CO(g). In the extreme conditions of very low oxygen partial pressures and high temperatures, there is a reaction between SiC and SiO₂, leading to SiO(g) and CO(g). We had represented the phase stability diagram of Si-C-O system calculated by the use of the HSC Chemistry at 1300°C. The principal characteristic of this diagram of predominance is the line of SiC + SiO₂ coexistence. Second study is the monitoring of the chloridation reaction of SiC. The other problem encountered in addition to oxidation is the phenomenon of chloridation due to the presence of NaCl. Indeed, after many missions, the leading edge wing surfaces have exhibited small pinholes. We have used the HSC Chemistry database to analyze these various reactions. Our calculations concorde with the phenomena we announced in research work resulting in NASA LEWIS Research center.

Keywords: thermochchemicals calculations, HSC software, oxidation and chloridation, wings in space

Procedia PDF Downloads 95

Authors: Mohammad M. Garmabia, Peyman Shahia, Jimi Tjonga, Mohini Saina

Abstract:

Flame retardant composite filaments with functional carbon in the composition were fabricated, and printed parts showed enhancedcrash resistance pproperties and imporved EMI shielding. The negligible mass difference after prolonged immersion in automobile chemicals revealed the outstanding performance of parts for under-the-hood high-temperature applications.

Keywords: FDM, crash worthy, EMI Shield, lightweight, automotive parts

Procedia PDF Downloads 81

Authors: Adilah Abdul Ghapor, Yong Zulina Zubairi, Rahmatullah Imon

Abstract:

Missing value problem is common in statistics and has been of interest for years. This article considers two modern techniques in handling missing data for linear functional relationship model (LFRM) namely the Expectation-Maximization (EM) algorithm and Expectation-Maximization with Bootstrapping (EMB) algorithm using three performance indicators; namely the mean absolute error (MAE), root mean square error (RMSE) and estimated biased (EB). In this study, we applied the methods of imputing missing values in the LFRM. Results of the simulation study suggest that EMB algorithm performs much better than EM algorithm in both models. We also illustrate the applicability of the approach in a real data set.

Keywords: expectation-maximization, expectation-maximization with bootstrapping, linear functional relationship model, performance indicators

Procedia PDF Downloads 373

Authors: Saleh O. Allehabi, V. A. Dzubaa, V. V. Flambaum, Jiguang Li, A. V. Afanasjev, S. E. Agbemava

Abstract:

Recently developed versions of the configuration method for open shells, configuration interaction with perturbation theory (CIPT), and configuration interaction with many-body perturbation theory (CI+MBPT) techniques are used to study the electronic structure of Er, Fm, and No atoms. Excitation energies of odd states connected to the even ground state by electric dipole transitions, the corresponding transition rates, isotope shift, hyperfine structure, ionization potentials, and static scalar polarizabilities are calculated. The way of extracting parameters of nuclear charge distribution beyond nuclear root mean square (RMS) radius, e.g., a parameter of quadrupole deformation β, is demonstrated. In nuclei with spin > 1/2, parameter β is extracted from the quadrupole hyperfine structure. With zero nuclear spin or spin 1/2, it is impossible since quadrupole zero, so a different method was developed. The measurements of at least two atomic transitions are needed to disentangle the contributions of the changes in deformation and nuclear RMS radius into field isotopic shift. This is important for testing nuclear theory and for searching for the hypothetical island of stability. Fm and No are heavy elements approaching the superheavy region, for which the experimental data are very poor, only seven lines for the Fm element and one line for the No element. Since Er and Fm have similar electronic structures, calculations for Er serve as a guide to the accuracy of the calculations. Twenty-eight new levels of Fm atom are reported.

Keywords: atomic spectra, electronic transitions, isotope effect, electron correlation calculations for atoms

Procedia PDF Downloads 137