Search results for: functional properties

Authors: Manar Y. Abd El-Aziz, Alyaa E. Morgham, Amira A. El-Fallal, Heba Tolla E. Abo El Naga

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Sport wears almost preferred with knitted fabrics, specially interlock construction. But, there is a need for higher comfortability and functional properties for fabrics to be more fitted to this application. This study compared cotton and polyester microfibers and blended them to improve the functional activity of interlock in sport wear by mercerized and non-mercerized. also, fabric dyeing and dyeability are affected by mercerization. Many functional properties, such as UV protection as well as antimicrobial activity. The changes in different mechanical as well as physical properties were investigated. The washing fastness properties of the dyed fabrics are also given. The changes in moisture regain, loss in weight, and burst and burst elongation for all mercerized fabrics have been studied.

Keywords: interlock, mercirization, dyeability, function properties, moisture management

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Authors: Adebola Ajayi, Olakunle M. Makanjuola

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Effect of sprouting period on proximate, functional and mineral properties of malted sorghum flour was evaluated. The study was carried out to determine the proximate, functional and mineral properties of sprouting period on malted sorghum flour produced. The malted sorghum flour was obtained by sorting, weighing, washing, steeping, draining, germination, drying, dry milling, sieving. Malted sorghum flour was evaluated for proximate composition, functional properties and mineral contents. Moisture, protein, fat content, crude fiber, ash contents and carbohydrate of 24 and 48 hours, were in the range of 10.50-11.0, 11.17-11.17, 1.50-4.00, 2.50-1.50, 1.50-1.54 and 73.15-70.79% respectively. Bulk density ranged between 0.64 and 0.59g/ml, water and oil absorption capacities ranged between 139.3 and 150.0 and 217.3 and 222.7g/g respectively. Calcium, Magnesium, Zinc, Iron and Manganese were also range of 12.5, 59.3-60.0, 3.22-3.25, 3.80-3.90 and 3.22-3.25 mg/100g respectively. The results indicate that the germination of red sorghum resulted in the enhancement of the nutritional quality and its functional properties.

Keywords: sprouting, sorghum, malted sorghum flour, cabinet dryer

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Authors: Olakunle M. Makanjuola, Adebola Ajayi

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Effect of the dehydrated method on proximate, functional and mineral properties of corn starch was evaluated. The study was carried and to determine the proximate, functional and mineral properties of corn starch produced using three different drying methods namely (sun) (oven) and (cabinet) drying methods. The corn starch was obtained by cleaning, steeping, milling, sieving, dewatering and drying corn starch was evaluated for proximate composition, functional properties, and mineral properties to determine the nutritional properties, moisture, crude protein, crude fat, ash, and carbohydrate were in the range of 9.35 to 12.16, 6.5 to 10.78 1.08 to 2.5, 1.08 to 2.5, 4.0 to 5.2, 69.58 to 75.8% respectively. Bulk density range between 0.610g/dm3 to 0.718 g/dm3, water, and oil absorption capacities range between 116.5 to 117.25 and 113.8 to 117.25 ml/g respectively. Swelling powder had value varying from 1.401 to 1.544g/g respectively. The results indicate that the cabinet method had the best result item of the quality attribute.

Keywords: starch flour, maize, dehydration, cabinet dryer

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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

Procedia PDF Downloads 130

Authors: Shengzhu Cao, Hui Zhou, Gan Wu, Lanxi Wanhg, Kaifeng Zhang, Rui Wang, Hu Wang

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The functional micro and nanostructures, which can endow material surface with unique properties such as super-absorptance, hydrophobic and drag reduction. Recently, femtosecond laser ablation has been demonstrated to be a promising technology for surface functional micro and nanostructures fabrication. In this paper, using femtosecond laser ablation processing technique, we fabricated functional micro and nanostructures on Ti and Al alloy surfaces, test results showed that processed surfaces have 82%~96% absorptance over a broad wavelength range from ultraviolet to infrared. The surface function properties, which determined by micro and nanostructures, could be modulated by variation laser parameters. These functional surfaces may find applications in such areas as photonics, plasmonics, spaceborne devices, thermal radiation sources, solar energy absorbers and biomedicine.

Keywords: surface functional, micro and nanostructures, femtosecond laser, ablation

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Authors: M. Saadi, S. E. H. Abaidia, M. Y. Mokeddem.

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We present the results of a systematic and comparative study of the bulk, the structural properties, and phonon calculations of aluminum alloys using several exchange–correlations functional theory (DFT) with different plane-wave basis pseudo potential techniques. Density functional theory implemented by the Vienna Ab Initio Simulation Package (VASP) technique is applied to calculate the bulk and the structural properties of several structures. The calculations were performed for within several exchange–correlation functional and pseudo pententials available in this code (local density approximation (LDA), generalized gradient approximation (GGA), projector augmented wave (PAW)). The lattice dynamic code “PHON” developed by Dario Alfè was used to calculate some thermodynamics properties and phonon dispersion relation frequency distribution of Aluminium alloys using the VASP LDA PAW and GGA PAW results. The bulk and structural properties of the calculated structures were compared to different experimental and calculated works.

Keywords: DFT, exchange-correlation functional, LDA, GGA, pseudopotential, PAW, VASP, PHON, phonon dispersion

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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: S. Srednyak

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We study a class of functional partial differential equations(FPDEs). This class is suggested by Quantum Field Theory. We derive general properties of solutions to such equations. In particular, we demonstrate that they lead to systems of coupled integral equations with singular kernels. We show that solutions to such hierarchies can be sought among functions with regular singularities at a countable set of subvarieties of the physical space. We also develop a formal analogy of basic constructions of differential geometry on functional manifolds, as this is necessary for in depth study of FPDEs. We also consider the case of linear overdetermined systems of functional differential equations and show that it can be completely solved in terms of formal solutions of a functional equation that is a functional analogy of a system of determined algebraic equations. This development leads us to formally define the functional analogy of algebraic geometry, which we call functional algebraic geometry. We study basic properties of functional algebraic varieties. In particular, we investigate the case of a formally discrete set of solutions. We also define and study functional analogy of discriminants. In the case of fully determined systems such that the defining functionals have regular singularities, we demonstrate that formal solutions can be sought in the class of functions with regular singularities. This case provides a practical way to apply our results to physics problems.

Keywords: functional equations, quantum field theory, holomorphic functions, Yang Mills mass gap problem, quantum chaos

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Authors: M. A. Lahmer, K. Guergouri

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The ferromagnetic properties of carbon-doped ZnO (ZnO:CO) and hydrogenated carbon-doped ZnO (ZnO:CO+H) are investigated using the density functional tight binding (DFTB) method. Our results reveal that CO-doped ZnO is a ferromagnetic material with a magnetic moment of 1.3 μB per carbon atom. The presence of hydrogen in the material in the form of CO-H complex decreases the total magnetism of the material without suppressing ferromagnetism. However, the system in this case becomes quickly antiferromagnetic when the C-C separation distance was increased.

Keywords: ZnO, carbon, hydrogen, ferromagnetism, density functional tight binding

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Authors: Hamza Rekab Djabri, Salah Daoud

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The present paper deals with the computational of structural and electronic properties of ThC and ThN compounds using density functional theory within generalized-gradient (GGA) apraximation and local density approximation (LDA). We employ the full potential linear muffin-tin orbitals (FP-LMTO) as implemented in the Lmtart code. We have used to examine structure parameter in eight different structures such as in NaCl (B1), CsCl (B2), ZB (B3), NiAs (B8), PbO (B10), Wurtzite (B4) , HCP (A3) βSn (A5) structures . The equilibrium lattice parameter, bulk modulus, and its pressure derivative were presented for all calculated phases. The calculated ground state properties are in good agreement with available experimental and theoretical results.

Keywords: DFT, GGA, LDA, properties structurales, ThC, ThN

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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: Djeukeu Asongni William, Leng Marlyse, Gouado Inocent

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Background: Process for obtaining D. schimperiana chips involves a long period of cooking followed by drying of obtained products in the sun. Such a process could induce the modification of the functional properties of the chips, thus reducing the technological uses of these products. This study was conducted with a view to assessing the impact of this process on the chips of D. schimperiana. Methods: The chips used were purchased in Baham, Bamendjou and Bagangté markets during the month of February 2013. A representative sample of each market chips was formed by mixing the chips of several sellers. The control sample consisted of fresh yams that have been sliced to the average size of local chips then dried in the oven at 45 ° C for 36 h. On each sample was performed the analysis of the physico-chemical properties (carbohydrates, lipids, proteins, iron , phosphorus, reducing sugars, ash and total starch) and gelling properties both with and without inhibitor alpha-amylases (0.018 and 0.146 mol / l). Results: Results show that the levels of ash 2.99 g / 100gms, iron 1.01 g / 100gms and phosphorus 532.06 mg / 100gms fresh sample were significantly higher than those of the products obtained in the traditional process. The functional properties of the chips obtained from different methods shows that the peak viscosity of the fresh sample is larger than the other samples with or without inhibitor. In addition, the fresh sample has the lowest breakdown under the same conditions. Conclusion: These results show that traditional process reduces technological potential of chips, thus limiting the value of D. schimperiana.

Keywords: Dioscorea schimperiana, chips, functional properties, technological properties, valorization

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Authors: Hyon I. Paek, Sang Rim Kim, Hyon A. Ryu

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In functional linear regression, one typical problem is to reduce dimension. Compared with multivariate linear regression, functional linear regression is regarded as an infinite-dimensional case, and the main task is to reduce dimensions of functional response and functional predictors. One common approach is to adapt functional principal component analysis (FPCA) on functional predictors and then use a few leading functional principal components (FPC) to predict the functional model. The leading FPCs estimated by the typical FPCA explain a major variation of the functional predictor, but these leading FPCs may not be mostly correlated with the functional response, so they may not be significant in the prediction for response. In this paper, we propose a supervised functional principal component analysis method for a functional response model with FPCs obtained by considering the correlation of the functional response. Our method would have a better prediction accuracy than the typical FPCA method.

Keywords: supervised, functional principal component analysis, functional response, functional linear regression

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Authors: Farah Marsusi, Mohammad Qasemnazhand

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Density-functional theory (DFT) was applied to investigate the geometry and electronic properties H-terminated Si-fullerene (Si-fullerane). Natural bond orbital (NBO) analysis confirms sp3 hybridization nature of Si-Si bonds in Si-fulleranes. Quantum confinement effect (QCE) does not affect band gap (BG) so strongly in the size between 1 to 1.7 nm. In contrast, the geometry and symmetry of the cage have significant influence on BG. In contrast to their carbon analogues, pentagon rings increase the stability of the cages. Functionalized Si-cages are stable and can be chemically very active. The electronic properties are highly sensitive to the surface chemistry via functionalization with different chemical groups. As a result, BGs and chemical activities of these cages can be drastically tuned through the chemistry of the surface.

Keywords: density functional theory, sila-fullerens, NBO analysis, opto-electronic properties

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Authors: Ocheme B. Ocheme, Omobolanle O. Oloyede, S. James, Eleojo V. Akpa

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The effect of fermentation time on some functional properties of Moringa (Moringa oleifera) seed flour was examined. Fermentation, an effective processing method used to improve nutritional quality of plant foods, tends to affect the characteristics of food components and their behaviour in food systems just like other processing methods. Hence the need for this study. Moringa seeds were fermented naturally by soaking in potable water and allowing it to stand for 12, 24, 48 and 72 hours. At the end of fermentation, the seeds were oven dried at 600C for 12 hours and then milled into flour. Flour obtained from unfermented seeds served as control: hence a total of five flour samples. The functional properties were analyzed using standard methods. Fermentation significantly (p<0.05) increased the water holding capacity of Moringa seed flour from 0.86g/g - 2.31g/g. The highest value was observed after 48 hours of fermentation The same trend was observed for oil absorption capacity with values between 0.87 and 1.91g/g. Flour from unfermented Moringa seeds had a bulk density of 0.60g/cm3 which was significantly (p<0.05) higher than the bulk densities of flours from seeds fermented for 12, 24 and 48. Fermentation significantly (p<0.05) decreased the dispersibility of Moringa seed flours from 36% to 21, 24, 29 and 20% after 12, 24, 48 and 72 hours of fermentation respectively. The flours’ emulsifying capacities increased significantly (p<0.05) with increasing fermentation time with values between 50 – 68%. The flour obtained from seeds fermented for 12 hours had a significantly (p<0.05) higher foaming capacity of 16% while the flour obtained from seeds fermented for 0, 24 and 72 hours had the least foaming capacities of 9%. Flours from seeds fermented for 12 and 48 hours had better functional properties than flours from seeds fermented for 24 and 72 hours.

Keywords: fermentation, flour, functional properties, Moringa

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Authors: Farideh Tabatabei-Yazdi, Fereshteh Falah, Alireza Vasiee

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Nowadays, production of functional foods has become very essential. Inulin is one of the most functional hydrocolloid compounds used in such products. In the present study, the production of a synbiotic yogurt containing 1, 2.5, and 5% (w/v) inulin has been investigated. The yogurt was fermented with Lactobacillus brevis PML1 derived from Tarkhineh, an Iranian cereal-dairy fermented food. Furthermore, the physicochemical properties, antioxidant activity, sensory attributes, and microbial viability properties were investigated on the 0th, 7th, and 14th days of storage after fermentation. The viable cells of L. brevis PML1 reached 108 CFU/g, and the product resisted to simulated digestive juices. Moreover, the synbiotic yogurt impressively increased the production of antimicrobial compounds and had the most profound antimicrobial effect on S. typhimurium. The physiochemical properties were in the normal range, and the fat content of the synbiotic yogurt was reduced remarkably. The antioxidant capacity of the fermented yogurt was significantly increased (p<0:05), which was equal to those of DPPH (69:18±1:00%) and BHA (89:16±2:00%). The viability of L. brevis PML1 was increased during storage. Sensory analysis showed that there were significant differences in terms of the impressive parameters between the samples and the control (p<0:05). Addition of 2.5% inulin not only improved the physical properties but also retained the viability of the probiotic after 14 days of storage, in addition to the viability of L. brevis with a viability count above 6 log CFU/g in the yogurt. Therefore, a novel synbiotic product containing L. brevis PML1, which can exert the desired properties, can be used as a suitable carrier for the delivery of the probiotic strain, exerting its beneficial health effects.

Keywords: functional food, lactobacillus brevis, symbiotic yogurt, physiochemical properties

Procedia PDF Downloads 65

Authors: B. Bahloul

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This study investigates the structural, electronic, and optical properties of LiH and NaH compounds, as well as their ternary mixed crystals LiₓNa1-ₓH, adopting a face-centered cubic structure with space group Fm-3m (number 225). The structural and electronic characteristics are examined using density functional theory (DFT), while empirical methods, specifically the modified Moss relation, are employed for analyzing optical properties. The exchange-correlation potential is determined through the generalized gradient approximation (PBEsol-GGA) within the density functional theory (DFT) framework, utilizing the projected augmented wave pseudopotentials (PAW) approach. The Quantum Espresso code is employed for conducting these calculations. The calculated lattice parameters at equilibrium volume and the bulk modulus for x=0 and x=1 exhibit good agreement with existing literature data. Additionally, the LiₓNa1-ₓH alloys are identified as having a direct band gap.

Keywords: DFT, structural, electronic, optical properties

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Authors: Roham Rafiee, Hadi Hesamsadat

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In this study, a parametric finite element modeling is developed to analyze failure modes of FRP pipes subjected to internal pressure. First-ply failure pressure and functional failure pressure was determined by a progressive damage modeling and then it is validated using experimental observations. The influence of both winding angle and fiber volume fraction is studied on the functional failure of FRP pipes and it corresponding pressure. It is observed that despite the fact that increasing fiber volume fraction will enhance the mechanical properties, it will be resulted in lower values for functional failure pressure. This shortcoming can be compensated by modifying the winding angle in angle plies of pipe wall structure.

Keywords: composite pipe, functional failure, progressive modeling, winding angle

Procedia PDF Downloads 518

Authors: T. Zergoug, S. E. H. Abaidia, A. Nedjar, M. Y. Mokeddem

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Physical properties of uranium di-nitride (UN2) were investigated in detail using first principles calculations based on density functional theory. To treat the strong correlation effects caused by 5f Uranium valence electrons, on-site Coulomb interaction correction via the Hubbard-like term, U (DFT+U) was employed. The UN2 structural, mechanical and thermodynamic properties were calculated within DFT and Various U of DFT+U approach. The Perdew–Burke–Ernzerhof (PBE.5.2) version of the generalized gradient approximation (GGA) is used to describe the exchange-correlation with the projector-augmented wave (PAW) pseudo potentials. A comparative study shows that results are improved by using the Hubbard formalism for a certain U value correction like the structural parameter. For some physical properties the variation versus Hubbard U is strong like Young modulus but for others it is weakly noticeable such as the density of state (DOS) or bulk modulus. We noticed also that up from U=7.5 eV, elastic results become not conform to the cubic cell elastic criteria since the C44 values turn out to be negative.

Keywords: uranium diNitride, UN2, DFT+U, elastic properties

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Authors: N. Lebga, Kh. Bouamama, K. Kassali

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We report first-principles calculation results on the structural and elastic properties of ZnS x Se1−x alloy for which we employed the virtual crystal approximation provided with the ABINIT program. The calculations done using density functional theory within the local density approximation and employing the virtual-crystal approximation, we made a comparative study between the numerical results obtained from ab-initio calculation using ABINIT or Wien2k within the Density Functional Theory framework with either Local Density Approximation or Generalized Gradient approximation and the pseudo-potential plane-wave method with the Hartwigzen Goedecker Hutter scheme potentials. It is found that the lattice parameter, the phase transition pressure, and the elastic constants (and their derivative with respect to the pressure) follow a quadratic law in x. The variation of the elastic constants is also numerically studied and the phase transformations are discussed in relation to the mechanical stability criteria.

Keywords: density functional theory, elastic properties, ZnS, ZnSe,

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Authors: J. O. Idoko, C. N. Michael, T. O. Fasuan

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This study investigated the effects of cooking time, seed-to-water ratio and soaking time on proximate and functional properties of African walnut seed using Box-Behnken design and Response Surface Methodology (BBD-RSM) with a view to increase its utilization in the food industry. African walnut seeds were sorted washed, soaked, cooked, dehulled, sliced, dried and milled. Proximate analysis and functional properties of the samples were evaluated using standard procedures. Data obtained were analyzed using descriptive and inferential statistics. Quadratic models were obtained to predict the proximate and functional qualities as a function of cooking time, seed-to-water ratio and soaking time. The results showed that the crude protein ranged between 11.80% and 23.50%, moisture content ranged between 1.00% and 4.66%, ash content ranged between 3.35% and 5.25%, crude fibre ranged from 0.10% to 7.25% and carbohydrate ranged from 1.22% to 29.35%. The functional properties showed that soluble protein ranged from 16.26% to 42.96%, viscosity ranged from 23.43 mPas to 57 mPas, emulsifying capacity ranged from 17.14% to 39.43% and water absorption capacity ranged from 232% to 297%. An increase in the volume of water used during cooking resulted in loss of water soluble protein through leaching, the length of soaking time and the moisture content of the dried product are inversely related, ash content is inversely related to the cooking time and amount of water used, extraction of fat is enhanced by increase in soaking time while increase in cooking and soaking times result into decrease in fibre content. The results obtained indicated that African walnut could be used in several food formulations as protein supplement and binder.

Keywords: African walnut, functional properties, proximate analysis, response surface methodology

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Authors: A. Kellou, L. Rouaiguia, L. Rabahi

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In the present work, the atomic hydrogen absorption trend in the GdNi5 and GdNi4Cu rare earth compounds within the hexagonal CaCu5 type of crystal structure (space group P6/mmm) is investigated. The density functional theory (DFT) combined with the generalized gradient approximation (GGA) is used to study the site preference of atomic hydrogen at 0K. The octahedral and tetrahedral interstitial sites are considered. The formation energies and structural properties are determined in order to evaluate hydrogen effects on the stability of the studied compounds. The energetic diagram of hydrogen storage is established and compared in GdNi5 and GdNi4Cu. The magnetic properties of the selected compounds are determined using spin polarized calculations. The obtained results are discussed with and without hydrogen addition taking into account available theoretical and experimental results.

Keywords: density functional theory, hydrogen storage, rare earth compounds, structural and magnetic properties

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Authors: O. Arbouche, Y. Benallou, K. Amara

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We report a first-principles study of structural, electronic and magnetic properties of ternary plumbides (rare earth-transition metal-Plumb) Dy2Ni2Pb crystallizes with the orthorhombic structure of the Mn2AlB2 type (space group Cmmm), were studied by means of the full-relativistic version of the full-potential augmented plane wave plus local orbital method within the frame work of spin-polarized density functional theory (SP-DFT). The electronic exchange-correlation energy is described by generalized gradient approximation (GGA). We have calculated the lattice parameters, bulk modulii and the first pressure derivatives of the bulk modulii, total densities of states and magnetic properties. The calculated total magnetic moment is found to be equal to 9.52 μB.

Keywords: spin-polarized, magnetic properties, Dy2Ni2Pb, Density functional theory

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Authors: Alya A. Arabi

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Bioisosteres are functional groups that can be interchangeably used without affecting the potency of the drug. Bioisosteres have similar pharmacological properties. Bioisosterism is useful for modifying the physicochemical properties of a drug while obeying the Lipinski’s rules. Bioisosteres are key in optimizing the pharmacokinetic and pharmacodynamics properties of a drug. Tetrazole and carboxylate anions are non-classic bioisosteres. Density functional theory was used to obtain the wavefunction of the molecules and the optimized geometries. The quantum theory of atoms in molecules (QTAIM) was used to uncover the similarity of the average electron density in tetrazole and carboxylate anions. This similarity between the bioisosteres capped by a methyl group was valid despite the fact that the groups have different volumes, charges, energies, or electron populations. The biochemical correspondence of tetrazole and carboxylic acid was also determined to be a result of the similarity of the topography of the electrostatic potential (ESP). The ESP demonstrates the pharmacological and biochemical resemblance for a matching “key-and-lock” interaction.

Keywords: bioisosteres, carboxylic acid, density functional theory, electrostatic potential, tetrazole

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Authors: Najebah Alsaleh, Nirpendra Singh, Udo Schwingenschlogl

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The electronic and transport properties of bulk and monolayer CuSbS2 and CuSbSe2 are determined by using density functional theory and semiclassical Boltzmann transport theory, in order to investigate the role of interlayer coupling for the thermoelectric properties. The calculated band gaps of the bulk compounds are in agreement with experiments and significantly higher than those of the monolayers, which thus show lower Seebeck coefficients. Since also the electrical conductivity is lower, the monolayers are characterized by lower power factors. Therefore, interlayer coupling is found to be essential for the excellent thermoelectric response of CuSbS2 and CuSbSe2, even though it is weak.

Keywords: density functional theory, thermoelectric, electronic properties, monolayer

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Authors: B. Bouadjemia, M. Houaria, S. Haida, Y. B. Idriss, A, Akham, M. Matouguia, A. Gasmia, T. Lantria, S. Bentataa

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It have investigated the structural, optoelectronic, elastic and thermodynamic properties of KGeX₃ (X = F, Cl and Br) using the density functional theory (DFT) with generalized gradient approximation (GGA) for potential exchange correlation. The modified Becke-Johnson (mBJ-GGA) potential approximation is also used for calculating the optoelectronic properties of the material.The results show that the band structure of the metalloid halide perovskites KGeX₃ (X = F, Cl and Br) have a semiconductor behavior with direct band gap at R-R direction, the gap energy values for each compound as following: 2.83, 1.27 and 0.79eV respectively. The optical properties, such as real and imaginary parts of the dielectric functions, refractive index, reflectivity and absorption coefficient, are investigated. As results, these compounds are competent candidates for optoelectronic and photovoltaic devices in this range of the energy spectrum.

Keywords: density functional theory (DFT), semiconductor behavior, metalloid halide perovskites, optical propertie and photovoltaic devices

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Authors: Nuray Güzeler, Elif Ari, Gözde Konuray, Çağla Özbek

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The consumption of functional foods is very common. For this reason, many products which are probiotic, prebiotic, energy reduced and fat reduced are developed. In this research, physicochemical and microbiological properties of functional kefir, kefir yogurt and chickpea yogurt were examined. For this purpose, pH values, titration acidities, viscosity values, water holding capacities, serum separation values, acetaldehyde contents, tyrosine contents, the count of aerobic mesophilic bacteria, lactic acid bacteria count and mold-yeast counts were determined. As a result of performed analysis, the differences between titration acidities, serum separation values, water holding capacities, acetaldehyde and tyrosine contents of samples were statistically significant (p < 0.05). There were no significant differences on pH values, viscosities, and microbiological properties of samples (p > 0.05). Consequently industrial production of functional kefir yogurt and chickpea yogurt may be advised.

Keywords: chickpea yogurt, kefir, kefir yogurt, milk

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Authors: Alok Raghav, Jamal Ahmad

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Background: Serum albumin glycation and advanced glycation end products (AGE) formation correlates in diabetes and its associated complications. Extensive modified human serum albumin is used to study the biochemical, electrochemical and functional properties in hyperglycemic environment with relevance to diabetes. We evaluate Spectroscopic, side chain modifications, amino acid analysis, biochemical and functional group properties in four glucose modified samples. Methods: A series four human serum albumin samples modified with glucose was characterized in terms of amino acid analysis, spectroscopic properties and side chain modifications. The diagnostic technique employed incorporates UV Spectroscopy, Fluorescence Spectroscopy, biochemical assays for side chain modifications, amino acid estimations. Conclusion: Glucose modified human serum albumin confers AGE formation causes biochemical and functional property that depend on the reactivity of glucose and its concentration used for in-vitro glycation. A biochemical and functional characterization of modified albumin in-vitro produced AGE product that will be useful to interpret the complications and pathophysiological significance in diabetes.

Keywords: glycation, diabetes, human serum albumin, biochemical and electrochemical characterization

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Authors: O. G. Onuoha, E. Chibuzo, H. M. Badau

Abstract:

Traditional weaning foods are dense or thick paste, which are then diluted with large volume of water to produce thin drinkable consistency for infants. This work was aimed at evaluating the functional properties of six varying percentage blends of locally abundant, underutilized crops; malted acha (Digitaria exiles), aya (Cyperus esculentus) and ede (Colocasia esculentum) flours as weaning foods. The results of bulk density and starch digestibility showed a decrease with increasing percentage addition of malted acha with values from 5.889±0.98 to 7.953±0.103; -5.45 to -13.6 respectively. While water absorption capacity, measure of dispersibility, wettability, swelling power, % solubility increased with increase in percentage addition of malted acha with values from 6.6±0.712 to 8.1±0.1; 2.12 to 37.225; 3.21±0.04 to 3.6±0.03; 20.64 to 24.46 respectively. There was no significant difference between all the formula and the control. Results of pasting properties showed that the peak viscosity, break down, final viscosity, setback values from -0.42±0.085 to -3.67±0.085; 5.63±0.045 to 1.79±0.04;-3.88±0.045 to -1.475±0.275; 2.17±0.045 to 2.93±0.045 respectively. There was no significant different between some of the weaning formula and the control for peak viscosity, break down, final viscosity and temperatures required to form paste. The formula compared favorably with the control- a commercially sold formula.

Keywords: weaning food, functional properties, under-utilized crops, blends

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

Abstract:

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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