Search results for: surface functional groups

Authors: Laura Frydel, Piotr M. Slomkiewicz, Beata Szczepanik

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Triclosan has been used as a disinfectant in many medical products, such as: hand disinfectant soaps, creams, mouthwashes, pastes and household cleaners. Due to its strong antimicrobial activity, triclosan is becoming more and more popular and the consumption of disinfectants with triclosan in it is increasing. As a result, this compound increasingly finds its way into waters and soils in an unchanged form, pollutes the environment and may have a negative effect on organisms. The aim of this study was to investigate the synthesis of cellulose-based halloysite-carbon adsorbent and perform its characterization. The template in the halloysite-carbon adsorbent was halloysite nanotubes and the carbon precursor was microcrystalline cellulose. Scanning electron microscope (SEM) images were obtained and the elementary composition (qualitative and quantitative) of the sample was determined by energy dispersion spectroscopy (EDS). The identification of the crystallographic composition of the halloysite nanotubes and the sample of the halloysite-carbon composite was carried out using the X-ray powder diffraction (XRPD) method. The FTIR spectra were acquired before and after the adsorption process in order to determine the functional groups on the adsorbent surface and confirm the interactions between adsorbent and adsorbate molecules. The parameters of the porous structure of the adsorbent, such as the specific surface area (Brunauer-Emmett-Teller method), the total pore volume and the volume of mesopores and micropores were determined. Total carbon and total organic carbon were also determined in the samples. A cellulose-based halloysite-carbon adsorbent was used to remove triclosan from water. The degree of removal of triclosan from water was approximately 90%. The results indicate that the halloysite-carbon composite can be successfully used as an effective adsorbent for removing triclosan from water.

Keywords: Adsorption, cellulose, halloysite, triclosan

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Authors: Gulsharat A. Baigonakova, Ekaterina S. Marchenko, Venera R. Luchsheva

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The preferred materials for bone grafting are titanium-nickel alloys. They have a porous, permeable structure similar to that of bone tissue, can withstand long-term physiological stress in the body, and retain the scaffolding function for bone tissue ingrowth. Despite the excellent functional properties of these alloys, there is a possibility of post-operative infectious complications that prevent the newly formed bone tissue from filling the spaces created in a timely manner and prolong the rehabilitation period of patients. In order to minimise such consequences, it is necessary to use biocompatible materials capable of simultaneously fulfilling the function of a long-term functioning implant and an osteoreplacement carrier saturated with drugs. Methods to modify the surface by saturation with bioactive substances, in particular macrocyclic compounds, for the controlled release of drugs, biologically active substances, and cells are becoming increasingly important. This work is dedicated to the functionalisation of the surface of porous titanium nickelide by the deposition of macrocyclic compounds in order to provide titanium nickelide with antibacterial activity and accelerated osteogenesis. The paper evaluates the effect of macrocyclic compound deposition methods on the continuity, structure, and cytocompatibility of the surface properties of porous titanium nickelide. Macrocyclic compounds were deposited on the porous surface of titanium nickelide under the influence of various physical effects. Structural research methods have allowed the evaluation of the surface morphology of titanium nickelide and the nature of the distribution of these compounds. The method of surface functionalisation of titanium nickelide influences the size of the deposited bioactive molecules and the nature of their distribution. The surface functionalisation method developed has enabled titanium nickelide to be deposited uniformly on the inner and outer surfaces of the pores, which will subsequently enable the material to be uniformly saturated with various drugs, including antibiotics and inhibitors. The surface-modified porous titanium nickelide showed high biocompatibility and low cytotoxicity in in vitro studies. The research was carried out with financial support from the Russian Science Foundation under Grant No. 22-72-10037.

Keywords: biocompatibility, NiTi, surface, porous structure

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Authors: Ghirmay Teklemicheal, Samsom Mehari, Sara Tesfay

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Objectives: A total of 1074 suspected chikungunya cases were reported in Tesseney Province, Gash Barka region, Eritrea, during an outbreak. This study was aimed to assess the possible association of chikungunya severity among ABO blood groups and other potential determinants. Methods: A sex-matched and age-matched case-control study was conducted during the outbreak. For each case, one control subject had been selected from the mild Chikungunya cases. Along the same line of argument, a second control subject had also been designated through which neighborhood of cases were analyzed, scrutinized, and appeared to the scheme of comparison. Time is always the most sacrosanct element in pursuance of any study. According to the temporal calculation, this study was pursued from October 15, 2018, to November 15, 2018. Coming to the methodological dependability, calculating odds ratios (ORs) and conditional (fixed-effect) logistic regression methods were being applied. As a consequence of this, the data was analyzed and construed on the basis of the aforementioned methodological systems. Results: In this outbreak, 137 severe suspected chikungunya cases and 137 mild chikungunya suspected patients, and 137 controls free of chikungunya from the neighborhood of cases were analyzed. Non-O individuals compared to those with O blood group indicated as significant with a p-value of 0.002. Separate blood group comparison among A and O blood groups reflected as significant with a p-value of 0.002. However, there was no significant difference in the severity of chikungunya among B, AB, and O blood groups with a p-value of 0.113 and 0.708, respectively, and a strong association of chikungunya severity was found with hypertension and diabetes (p-value of < 0.0001); whereas, there was no association between chikungunya severity and asthma with a p-value of 0.695 and also no association with pregnancy (p-value =0.881), ventilator (p-value =0.181), air conditioner (p-value = 0.247), and didn’t use latrine and pit latrine (p-value = 0.318), among individuals using septic and pit latrine (p-value = 0.567) and also among individuals using flush and pit latrine (p-value = 0.194). Conclusions: Non- O blood groups were found to be at risk more than their counterpart O blood group individuals with severe form of chikungunya disease. By the same token, individuals with chronic disease were more prone to severe forms of the disease in comparison with individuals without chronic disease. Prioritization is recommended for patients with chronic diseases and non-O blood group since they are found to be susceptible to severe chikungunya disease. Identification of human cell surface receptor(s) for CHIKV is quite necessary for further understanding of its pathophysiology in humans. Therefore, molecular and functional studies will necessarily be helpful in disclosing the association of blood group antigens and CHIKV infections.

Keywords: Chikungunya, Chikungunya virus, disease outbreaks, case-control studies, Eritrea

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Authors: Jiyaul Haque, Vandana Srivastava, M. A. Quraishi

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The amino acids based corrosion inhibitors 2-(3-(carboxymethyl)-1H-imidazol-3-ium-1-yl) acetate (Z-1),2-(3-(1-carboxyethyl)-1H-imidazol-3-ium-1-yl) propanoate (Z-2) and 2-(3-(1-carboxy-2-phenylethyl)-1H-imidazol-3-ium-1-yl)-3- phenylpropanoate (Z-3) were synthesized by the reaction of amino acids, glyoxal and formaldehyde, and characterized by the FTIR and NMR spectroscopy. The corrosion inhibition performance of synthesized inhibitors was studied by electrochemical (EIS and PDP), surface and DFT methods. The results show, the studied Z-1, Z-2 and Z-3 are effective inhibitors, showed the maximum inhibition efficiency of 88.52 %, 89.48 and 96.08% at concentration 200ppm, respectively. The results of potentiodynamic polarization (PDP) study showed that Z-1 act as a cathodic inhibitor, while Z-2 and Z-3 act as mixed type inhibitors. The results of electrochemical impedance spectroscopy (EIS) studies showed that zwitterions inhibit the corrosion through adsorption mechanism. The adsorption of synthesized zwitterions on the mild steel surface was followed the Langmuir adsorption isotherm. The formation of zwitterions film on mild steel surface was confirmed by the scanning electron microscope (SEM) and energy-dispersive X-ray spectroscopy (EDX). The quantum chemical parameters were used to study the reactivity of inhibitors and supported the experimental results. An inhibitor adsorption model is proposed.

Keywords: electrochemical impedance spectroscopy, green corrosion inhibitors, mild steel, SEM, quantum chemical calculation, zwitterions

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Authors: Nicolas Spitz, Nicolas Coniglio, Mohamed El Mansori, Alex Montagne, Sabeur Mezghani

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Nowadays buildings' construction is performed by pouring concrete into molds referred to as formworks that are usually prefabricated metallic modules. Defects such as stripping may possibly form during the removal of the formwork if the interfacial bonding between the concrete and the formwork is high. A new pull-off tensile test was developed in our laboratory to simulate small-scale formwork removals. The concrete-to-formwork adherence force was measured on bare and coated formworks with different surface signatures. The used concrete was a mixture largely used on building sites and contains CEM I Portland cement and calcareous filler. The concrete surface appearance and the type of failures at the concrete-formwork interface have been investigated. The originality of this near-to-surface test was to compare the laboratory-measured adherence forces to the on-site observations. Based upon the small-scale laboratory test results, functional formwork specifications with low adherence to concrete was proposed in terms of superficial signature characteristics.

Keywords: concrete-formwork adherence, interfacial bonding, skin formwork functionality, small-scale pull-off tensile test

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Authors: Sphiwe Simelane, Daniel Madyira

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The use of natural fibers requires that they should be treated in preparation for their use in Natural Fiber-reinforced polymer composites. This paper reports on the effects of sodium hydroxide (NaOH) treatment on the surface of coconut fibers. The fibers were subjected to 5%, 10%, 15% and 20% NaOH concentrations and soaked for 4 hours and thoroughly rinsed and allowed to dry in the open air for seven days, after which time they were dried in an oven for 30 minutes. Untreated and treated coconut fibers were observed under the Scanning Electron Microscope and it was noted that the surface structure of the fibers was modified differently by the different NaOH concentrations, and the resultant colour of the treated fibers got darker as the solution concentration increased, and the texture felt rougher to the touch as a result of the erosion of the fiber surface. Further, the increase in alkali concentration striped the surface of more constituents, thus exposing “pits” and other surface components rendering the surface rough.

Keywords: coconut fiber, scanning electron microscope, sodium hydroxide, surface treatment

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Authors: Ying Yi Wu

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The study of finite groups is a central topic in algebraic structures, and one of the most fundamental questions in this field is the classification of finite groups up to isomorphism. In this paper, we investigate the cyclic property of groups of prime order, which is a crucial result in the classification of finite abelian groups. We prove the following statement: If p is a prime, then every group G of order p is cyclic. Our proof utilizes the properties of group actions and the class equation, which provide a powerful tool for studying the structure of finite groups. In particular, we first show that any non-identity element of G generates a cyclic subgroup of G. Then, we establish the existence of an element of order p, which implies that G is generated by a single element. Finally, we demonstrate that any two generators of G are conjugate, which shows that G is a cyclic group. Our result has significant implications in the classification of finite groups, as it implies that any group of prime order is isomorphic to the cyclic group of the same order. Moreover, it provides a useful tool for understanding the structure of more complicated finite groups, as any finite abelian group can be decomposed into a direct product of cyclic groups. Our proof technique can also be extended to other areas of group theory, such as the classification of finite p-groups, where p is a prime. Therefore, our work has implications beyond the specific result we prove and can contribute to further research in algebraic structures.

Keywords: group theory, finite groups, cyclic groups, prime order, classification.

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Authors: Setareh Shekarsaraei, Marjan Moridi, Nasser L. Hadipour

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In this study, nuclear magnetic resonance spectroscopy and nuclear quadrupole resonance spectroscopy parameters of 14N (Nitrogen in imidazole ring) in N–H…O hydrogen bonding for Histidine hydrochloride monohydrate were calculated via density functional theory. We considered a five-molecule model system of Histidine hydrochloride monohydrate. Also, we examined the trends of environmental effect on hydrogen bonds as well as cooperativity. The functional used in this research is M06-2X which is a good functional and the obtained results have shown good agreement with experimental data. This functional was applied to calculate the NMR and NQR parameters. Some correlations among NBO parameters, NMR, and NQR parameters have been studied which have shown the existence of strong correlations among them. Furthermore, the geometry optimization has been performed using M062X/6-31++G(d,p) method. In addition, in order to study cooperativity and changes in structural parameters, along with increase in cluster size, natural bond orbitals have been employed.

Keywords: hydrogen bonding, density functional theory (DFT), natural bond orbitals (NBO), cooperativity effect

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Authors: Shailendra Natraj, Kristin Paetzold, B. R. Katzy

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The significant role of technology in strategic business decisions has created the need for executives who understand technology and recognize profitable applications to products, services and processes. The role of CTO’s is very complex within technology-based firms, which stretches from the technology aspects to the strategic goal and vision of the firm. Often the roles of CTOs scales from as functional leaders, strategic leaders or supera- functional leaders. In most of the companies the roles are unclear and fuzzy. We in our research are trying to explore each of the orientation and link between leadership types (functional, strategic and super functional) of CTOs, responsibilities, credibility and strategic and conceptual responsibilities. Approach: We conducted a comprehensive literature review with the available databank sources. Results: From the conducted literature review we could identify that most of the research work conducted so far were mainly distributed between roles and responsibilities of CTOs. The available sources pointed were limited to roles of CTOs as functional leaders. Contribution: In our findings based on the literature review, we could identify that apart from the conducted research what so far has not been focused yet are (a) The leadership types (mainly) strategic and super-functional leaders) of CTOs, (b) the responsibilities and credibility of CTOs and (c) the strategic and conceptual responsibilities of CTOs.

Keywords: CTO, chief technology officer, strategy, technology leaders

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Authors: Ssu-Han Chen, Der-Baau Perng

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Molding process in IC manufacturing secures chips against the harms done by hot, moisture or other external forces. While a chip was being molded, defects like cracks, dilapidation, or voids may be embedding on the molding surface. The molding surfaces the study poises to treat and the ones on the market, though, differ in the surface where texture similar to defects is everywhere. Manual inspection usually passes over low-contrast cracks or voids; hence an automatic optical inspection system for molding surface is necessary. The proposed system is consisted of a CCD, a coaxial light, a back light as well as a motion control unit. Based on the property of statistical textures of the molding surface, a series of digital image processing and classification procedure is carried out. After training of the parameter associated with above algorithm, result of the experiment suggests that the accuracy rate is up to 93.75%, contributing to the inspection quality of IC molding surface.

Keywords: molding surface, machine vision, statistical texture, discrete Fourier transformation

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Authors: Satyendra P. Chaurasia, Aditi Sharma, Ajay K. Dalai

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The esterification of Docosahexaenoic acid (DHA) with glycerol using immobilized Mucor mie-hei lipase (MML) and Rhizopus oryzae lipase (ROL) have been studied in the present paper to synthesize triglycerides (TG) rich in DHA. Both immobilized lipases (MML and ROL), and their support materials (immobead-150 and ion-exchange resin) were characterized and compared for surface properties with BET, for chemical functional groups with FT-IR, and for particle size distribution with particle size analyzer. The most suitable reaction conditions for synthesis of DHA rich TG in biphasic solvent system were found as 1:3 (wt/wt) glycerol to DHA ratio, 1:1 (wt/wt) buffer to DHA ratio, 1:1 (wt/wt) solvent to DHA ratio at 50 ºC temperature, and 600 rpm speed of agitation with 100 mg of immobilized lipases. Maximum 95.9 % esterification was obtained with immobilized MML in 14 days reaction with formation of 65.7 wt% DHA rich TG. Whereas, immobilized ROL has shown formation of only 23.8 wt% DHA rich TG with total 78.9 % esterification in 15 days. Additionally, repeated use of both immobilized lipases was con-ducted up to five cycles, indicated 50.4% and 41.2 % activity retention after fifth repeated use of immobilized MML and ROL, respectively.

Keywords: DHA, immobilized Mucor miehei lipase, Rhizopus oryzae lipase, esterification

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Authors: Suryapeta Harini

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Road surface roughness is one of the essential aspects of the road's functional condition, indicating riding comfort in both the transverse and longitudinal directions. The government of India has made maintaining good surface evenness a prerequisite for all highway projects. Pavement distress data was collected with a Network Survey Vehicle (NSV) on a National Highway. It determines the smoothness and frictional qualities of the pavement surface, which are related to driving safety and ease. Based on the data obtained in the field, a regression equation was created with the IRI value and the visual distresses. The suggested system can use wireless acceleration sensors and GPS to gather vehicle status and location data, as well as calculate the international roughness index (IRI). Potholes, raveling, rut depth, cracked area, and repair work are all affected by pavement roughness, according to the current study. The study was carried out in one location. Data collected through using Bump integrator was used for the validation. The bump integrator (BI) obtained using deflection from the network survey vehicle was correlated with the distress parameter to establish an equation.

Keywords: roughness index, network survey vehicle, regression, correlation

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Authors: B. L. Ho, L. Shi, D. F. Wang, V. C. T. Mok

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The brain’s functional connectivity while temporally non-stationary does express consistency at a macro spatial level. The study of stable resting state connectivity patterns hence provides opportunities for identification of diseases if such stability is severely perturbed. A mathematical model replicating the brain’s spatial connections will be useful for understanding brain’s representative geometry and complements the empirical model where it falls short. Empirical computations tend to involve large matrices and become infeasible with fine parcellation. However, the proposed analytical model has no such computational problems. To improve replicability, 92 subject data are obtained from two open sources. The proposed methodology, inspired by financial theory, uses multivariate regression to find relationships of every cortical region of interest (ROI) with some pre-identified hubs. These hubs acted as representatives for the entire cortical surface. A variance-covariance framework of all ROIs is then built based on these relationships to link up all the ROIs. The result is a high level of match between model and empirical correlations in the range of 0.59 to 0.66 after adjusting for sample size; an increase of almost forty percent. More significantly, the model framework provides an intuitive way to delineate between systemic drivers and idiosyncratic noise while reducing dimensions by more than 30 folds, hence, providing a way to conduct attribution analysis. Due to its analytical nature and simple structure, the model is useful as a standalone toolkit for network dependency analysis or as a module for other mathematical models.

Keywords: functional magnetic resonance imaging, multivariate regression, network hubs, resting state functional connectivity

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Authors: Sameh M. Osman, El-Refaie Kenawy, Zeid A. Al-Othman, Mohamed H. El-Newehy, El-Saied A. Aly, Sherine N. Khattab, Ayman El-Faham

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Recently, there has been a huge interest in using cyanuric chloride in a wide range of functional group transformations, as Cyanuric chloride has temperature-dependent differential reactivity for displacement of chlorides with various nucleophiles In the present work, some copolymers based on s-triazine Unit were prepared by microwave-assisted synthesis. For comparison study, the copolymers were synthesized by the conventional method. Synthesized Copolymers were characterized by MP, IR, TGA, DSC and GPC. The result indicated that copolymers are thermally stable and in good in composition and yield. Further studies that involve the test for selected removal of transition elements such as Cu (II), Zn (II) and Mn (II). Moreover, the effects of the polymeric triazine derivatives containing different functional groups which expected to have a good thermal stability and char formation ability on thermal degradation and flame retardancy.

Keywords: flame retardants, heavy metals, microwave-assisted synthesis, s-triazine

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Authors: Leila Safazadeh, Brad Berron

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Self-assembled monolayers have tremendous impact in interfacial science, due to the unique opportunity they offer to tailor surface properties. Low-density self-assembled monolayers are an emerging class of monolayers where the environment-interfacing portion of the adsorbate has a greater level of conformational freedom when compared to traditional monolayer chemistries. This greater range of motion and increased spacing between surface-bound molecules offers new opportunities in tailoring adsorption phenomena in sensing systems. In particular, we expect low-density surfaces to offer a unique opportunity to intercalate surface bound ligands into the secondary structure of protiens and other macromolecules. Additionally, as many conventional sensing surfaces are built upon gold surfaces (SPR or QCM), these surfaces must be compatible with gold substrates. Here, we present the first stable method of generating low-density self assembled monolayer surfaces on gold for the analysis of their interactions with protein targets. Our approach is based on the 2:1 addition of thiol-yne chemistry to develop new classes of y-shaped adsorbates on gold, where the environment-interfacing group is spaced laterally from neighboring chemical groups. This technique involves an initial deposition of a crystalline monolayer of 1,10 decanedithiol on the gold substrate, followed by grafting of a low-packed monolayer on through a photoinitiated thiol-yne reaction in presence of light. Orthogonality of the thiol-yne chemistry (commonly referred to as a click chemistry) allows for preparation of low-density monolayers with variety of functional groups. To date, carboxyl, amine, alcohol, and alkyl terminated monolayers have been prepared using this core technology. Results from surface characterization techniques such as FTIR, contact angle goniometry and electrochemical impedance spectroscopy confirm the proposed low chain-chain interactions of the environment interfacing groups. Reductive desorption measurements suggest a higher stability for the click-LDMs compared to traditional SAMs, along with the equivalent packing density at the substrate interface, which confirms the proposed stability of the monolayer-gold interface. In addition, contact angle measurements change in the presence of an applied potential, supporting our description of a surface structure which allows the alkyl chains to freely orient themselves in response to different environments. We are studying the differences in protein adsorption phenomena between well packed and our loosely packed surfaces, and we expect this data will be ready to present at the GRC meeting. This work aims to contribute biotechnology science in the following manner: Molecularly imprinted polymers are a promising recognition mode with several advantages over natural antibodies in the recognition of small molecules. However, because of their bulk polymer structure, they are poorly suited for the rapid diffusion desired for recognition of proteins and other macromolecules. Molecularly imprinted monolayers are an emerging class of materials where the surface is imprinted, and there is not a bulk material to impede mass transfer. Further, the short distance between the binding site and the signal transduction material improves many modes of detection. My dissertation project is to develop a new chemistry for protein-imprinted self-assembled monolayers on gold, for incorporation into SPR sensors. Our unique contribution is the spatial imprinting of not only physical cues (seen in current imprinted monolayer techniques), but to also incorporate complementary chemical cues. This is accomplished through a photo-click grafting of preassembled ligands around a protein template. This conference is important for my development as a graduate student to broaden my appreciation of the sensor development beyond surface chemistry.

Keywords: low-density self-assembled monolayers, thiol-yne click reaction, molecular imprinting

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Authors: Bo-Gaun Chen, Chiung-Hui Huang, Mei-Ching Chiang, Kuo-Hsing Lee, Chia-Chen Ho, Chin-Ping Huang, Chin-Heng Tien

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It is known that the natural dyeing of cloth results moderate color, but with poor color fastness. This study points out the correlation between the macroscopic color fastness of natural dye to the cotton fiber and the microscopic binding energy of dye molecule to the cellulose. With the additive metallic mordant, the new-formed coordination bond bridges the dye to the fiber surface and thus affects the color fastness as well as the color appearance. The density functional theory (DFT) calculation is therefore used to explore the most possible mechanism during the dyeing process. Finally, the experimental results reflect the strong effect of three different metal ions on the natural dyeing clothes.

Keywords: binding energy, color fastness, density functional theory (DFT), natural dyeing, metallic mordant

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Authors: Saad Mohamed Elsaid Onaizah

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One of the reasons for the intensive use of pesticides is to protect agricultural crops and orchards from pests or agricultural worms. The period of time that pesticides stay inside the soil is estimated at about (2) to (12) weeks. Perhaps the most important reason that led to groundwater pollution is the easy leakage of these harmful pesticides from the soil into the aquifers. This research aims to find the best ways to use trated activated charcoal with gold nitrate solution; For the purpose of removing the deadly pesticides from the aqueous solution by adsorption phenomenon. The most used pesticides in Egypt were selected, such as Malathion, Methomyl Abamectin and, Thiamethoxam. Activated charcoal doped with gold ions was prepared by applying chemical and thermal treatments to activated charcoal using gold nitrate solution. Adsorption of studied pesticide onto activated carbon /Au was mainly by chemical adsorption forming complex with the gold metal immobilised on activated carbon surfaces. Also, gold atom was considered as a catalyst to cracking the pesticide molecule. Gold activated charcoal is a low cost material due to the use of very low concentrations of gold nitrate solution. its notice the great ability of activated charcoal in removing selected pesticides due to the presence of the positive charge of the gold ion, in addition to other active groups such as functional oxygen and lignin cellulose. The presence of pores of different sizes on the surface of activated charcoal is the driving force for the good adsorption efficiency for the removal of the pesticides under study The surface area of the prepared char as well as the active groups were determined using infrared spectroscopy and scanning electron microscopy. Some factors affecting the ability of activated charcoal were applied in order to reach the highest adsorption capacity of activated charcoal, such as the weight of the charcoal, the concentration of the pesticide solution, the time of the experiment, and the pH. Experiments showed that the maximum limit revealed by the batch adsorption study for the adsorption of selected insecticides was in contact time (80) minutes at pH (7.70). These promising results were confirmed, and by establishing the practical application of the developed system, the effect of various operating factors with equilibrium, kinetic and thermodynamic studies is evident, using the Langmuir application on the effectiveness of the absorbent material with absorption capacities higher than most other adsorbents.

Keywords: waste water, pesticides pollution, adsorption, activated carbon

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Authors: Carolin Anna Joy, Rohith K. R, Rehin Sulay, Parvathy Santhoshkumar, G.Anil Kumar, Vibin Ipe Thomas

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Ullmann coupling reactions are gaining great relevance owing to their contribution in the synthesis of biologically and pharmaceutically important compounds. Palladium and many other heavy metals have proven their excellent ability in coupling reaction, but the toxicity matters. The first-row transition metal also possess toxicity, except in the case of iron and manganese. The suitability of manganese as a catalyst is achieving great interest in oxidation, reduction, C-H activation, coupling reaction etc. In this presentation, we discuss the thermo chemistry of ligand free manganese catalyzed C-O coupling reaction between phenol and aryl halide for the synthesis of biaryl ethers using Density functional theory techniques. The mechanism involves an oxidative addition-reductive elimination step. The transition state for both the step had been studied and confirmed using Intrinsic Reaction Coordinate (IRC) calculation. The barrier height for the reaction had also been calculated from the rate determining step. The possibility of other mechanistic way had also been studied. To achieve further insight into the mechanism, substrate having various functional groups is considered in our study to direct their effect on the feasibility of the reaction.

Keywords: Density functional theory, Molecular Modeling, ligand free, biaryl ethers, Ullmann coupling

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Authors: Skirmante Mozuriunaite

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Contemporary metropolitan areas and large cities are dynamic, rapidly growing and continuously changing. Thus, urban transformations and mutations are not a new phenomenon, but rather a continuous process. Basic factors of urban transformation are related to development of technologies, globalisation, lifestyle, etc., which, in combination with local factors, have generated an extremely great variety of urban development conditions. This article discusses the main urbanisation processes in Lithuania during last 50 year period and social factors affecting urban functional mutations.

Keywords: dispersion, functional mutations, urbanization, urban mutations, social factors

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Authors: Ashish Bohre, Blaž Likozar, Saikat Dutta, Dionisios G. Vlachos, Basudeb Saha

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Graphene oxide, decorated with surface oxygen functionalities, has emerged as a sustainable alternative to precious metal catalysts for many reactions. Herein, we report for the first time that graphene oxide becomes super active for C-C coupling upon incorporation of multilayer crystalline features, highly oxidized surface, Brønsted acidic functionalities and defect sites on the surface and edges via modified oxidation. The resulting improved graphene oxide (IGO) demonstrates superior activity to commonly used framework zeolites for upgrading of low carbon biomass furanics to long carbon chain aviation fuel precursors. A maximum 95% yield of C15 fuel precursor with high selectivity is obtained at low temperature (60 C) and neat conditions via hydroxyalkylation/alkylation (HAA) of 2-methylfuran (2-MF) and furfural. The coupling of 2-MF with carbonyl molecules ranging from C3 to C6 produced the precursors of carbon numbers 12 to 21. The catalyst becomes inactive in the 4th cycle due to the loss of oxygen functionalities, defect sites and multilayer features; however, regains comparable activity upon regeneration. Extensive microscopic and spectroscopic characterization of the fresh and reused IGO is presented to elucidate high activity of IGO and to establish a correlation between activity and surface and structural properties. Kinetic Monte Carlo (KMC) and density functional theory (DFT) calculations are presented to further illustrate the surface features and the reaction mechanism.

Keywords: methacrylic acid, itaconic acid, biomass, monomer, solid base catalyst

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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: Gopal Chandra Saha, Sumanta Daw

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Warm-up is an essential component for optimizing performance in various sports before a physical fitness training session. This study investigated the immediate comparative effect of Self-Myofascial Release through vibration rolling (VR), non-vibration rolling (NVR), and static stretching as a part of a warm-up treatment on the functional fitness of young adults. Functional fitness is a classification of training that prepares the body for real-life movements and activities. For the present study 20male physical education students were selected as subjects. The age of the subjects was ranged from 20-25 years. The functional fitness variables undertaken in the present study were flexibility, muscle strength, agility, static and dynamic balance of the lower extremity. Each of the three warm-up protocol was administered on consecutive days, i.e. 24 hr time gap and all tests were administered in the morning. The mean and SD were used as descriptive statistics. The significance of statistical differences among the groups was measured by applying ‘F’-test, and to find out the exact location of difference, Post Hoc Test (Least Significant Difference) was applied. It was found from the study that only flexibility showed significant difference among three types of warm-up exercise. The observed result depicted that VR has more impact on myofascial release in flexibility in comparison with NVR and stretching as a part of warm-up exercise as ‘p’ value was less than 0.05. In the present study, within the three means of warm-up exercises, vibration roller showed better mean difference in terms of NVR, and static stretching exercise on functional fitness of young physical education practitioners, although the results were found insignificant in case of muscle strength, agility, static and dynamic balance of the lower extremity. These findings suggest that sports professionals and coaches may take VR into account for designing more efficient and effective pre-performance routine for long term to improve exercise performances. VR has high potential to interpret into an on-field practical application means.

Keywords: self-myofascial release, functional fitness, foam roller, physical education

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Authors: P. H. Le, J. Molina, S. Hirai

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In this work, we propose the application of Japanese “Origami” art for a floating function of a small aerial vehicle such as a hexarotor. A preliminary experiment was conducted using Origami magic balls mounted under a hexarotor. This magic ball can expand and shrink using an air pump during free flying. Using this interesting and functional concept, it promises to reduce the resistance of wind as well as reduce the energy consumption when the Origami balls are deflated. This approach can be particularly useful in rescue emergency situations. Furthermore, there are many unexpected reasons that may cause the multi-rotor has to land on the surface of water due to problems with the communication between the aircraft and the ground station. In addition, a complementary experiment was designed to prove that the hexarotor can fly maintaining the stability and also, takes off and lands on the surface of water using air balloons.

Keywords: helicopter, Japanese origami ball, floating, aerial robots, rescue

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Authors: Antonio Lopez-Villegas, Daniel Catalan-Matamoros, Remedios Lopez-Liria

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Objectives: The purpose of this study was to analyze clinical data, health-related quality of life (HRQoL) and functional capacity of patients using a telemonitoring follow-up system (TM) compared to patients followed-up through standard outpatient visits (HM) 5 years after the implantation of a pacemaker. Methods: This is a controlled, non-randomised, nonblinded clinical trial, with data collection carried out at 5 years after the pacemakers implant. The study was developed at Hospital de Poniente (Almeria, Spain), between October 2012 and November 2013. The same clinical outcomes were analyzed in both follow-up groups. Health-Related Quality of Life and Functional Capacity was assessed through EuroQol-5D (EQ-5D) questionnaire and Duke Activity Status Index (DASI) respectively. Sociodemographic characteristics and clinical data were also analyzed. Results: 5 years after pacemaker implant, 55 of 82 initial patients finished the study. Users with pacemakers were assigned to either a conventional follow-up group at hospital (HM=34, 50 initials) or a telemonitoring system group (TM=21, 32 initials). No significant differences were found between both groups according to sociodemographic characteristics, clinical data, Health-Related Quality of Life and Functional Capacity according to medical record and EQ5D and DASI questionnaires. In addition, conventional follow-up visits to hospital were reduced in 44,84% (p < 0,001) in the telemonitoring group in relation to hospital monitoring group. Conclusion: Results obtained in this study suggest that the telemonitoring of users with pacemakers is an equivalent option to conventional follow-up at hospital, in terms of Health-Related Quality of Life and Functional Capacity. Furthermore, it allows for the early detection of cardiovascular and pacemakers-related problem events and significantly reduces the number of in-hospital visits. Trial registration: ClinicalTrials.gov NCT02234245. The PONIENTE study has been funded by the General Secretariat for Research, Development and Innovation, Regional Government of Andalusia (Spain), project reference number PI/0256/2017, under the research call 'Development and Innovation Projects in the Field of Biomedicine and Health Sciences', 2017.

Keywords: cardiovascular diseases, health-related quality of life, pacemakers follow-up, remote monitoring, telemedicine

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Authors: G. Olamiti; TK. Takalani; D. Beswa, AIO Jideani

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The study investigated the effects of malting and fermentation times on some chemical, functional properties and microstructural behaviour of Agrigreen, Babala pearl millet cultivars and sorghum flours using response surface methodology (RSM). Central Composite Rotatable Design (CCRD) was performed on two independent variables: malting and fermentation times (h), at intervals of 24, 48, and 72, respectively. The results of dependent parameters such as pH, titratable acidity (TTA), Water absorption capacity (WAC), Oil absorption capacity (OAC), bulk density (BD), dispersibility and microstructural behaviour of the flours studied showed a significant difference in p < 0.05 upon malting and fermentation time. Babala flour exhibited a higher pH value at 4.78 at 48 h malted and 81.9 fermentation times. Agrigreen flour showed a higher TTA value at 0.159% at 81.94 h malted and 48 h fermentation times. WAC content was also higher in malted and fermented Babala flour at 2.37 ml g-1 for 81.94 h malted and 48 h fermentation time. Sorghum flour exhibited the least OAC content at 1.67 ml g-1 at 14 h malted and 48 h fermentation times. Agrigreen flour recorded the least bulk density, at 0.53 g ml-1 for 72 h malted and 24 h fermentation time. Sorghum flour exhibited a higher content of dispersibility, at 56.34%, after 24 h malted and 72 h fermented time. The response surface plots showed that increased malting and fermentation time influenced the dependent parameters. The microstructure behaviour of malting and fermentation times of pearl millet varieties and sorghum flours showed isolated, oval, spherical, or polygonal to smooth surfaces. The optimal processing conditions, such as malting and fermentation time for Agrigreen, were 32.24 h and 63.32 h; 35.18 h and 34.58 h for Babala; and 36.75 h and 47.88 h for sorghum with high desirability of 1.00. The validation of the optimum processing malting and fermentation times (h) on the dependent improved the experimented values. Food processing companies can use the study's findings to improve food processing and quality.

Keywords: Pearl millet, malting, fermentation, microstructural behaviour

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Authors: Mahdi Jalili

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Functional connectivity in the human brain can be represented as a network using electroencephalography (EEG) signals. Network representation of EEG time series can be an efficient vehicle to understand the underlying mechanisms of brain function. Brain functional networks – whose nodes are brain regions and edges correspond to functional links between them – are characterized by neurobiologically meaningful graph theory metrics. This study investigates the degree to which graph theory metrics are sex dependent. To this end, EEGs from 24 healthy female subjects and 21 healthy male subjects were recorded in eyes-closed resting state conditions. The connectivity matrices were extracted using correlation analysis and were further binarized to obtain binary functional networks. Global and local efficiency measures – as graph theory metrics– were computed for the extracted networks. We found that male brains have a significantly greater global efficiency (i.e., global communicability of the network) across all frequency bands for a wide range of cost values in both hemispheres. Furthermore, for a range of cost values, female brains showed significantly greater right-hemispheric local efficiency (i.e., local connectivity) than male brains.

Keywords: EEG, brain, functional networks, network science, graph theory

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Authors: Halilu Babaji, Adamu Buba

Abstract:

Illicit arms and the emergence of armed groups have witnessed unprecedented situations of political uncertainties in Nigeria, and the twenty-first century globalisation has established the process that has benefited a good number of militia groups and thereby boosting both illicit arms movement and the thriving of terrorist groups, which are largely responsible for the longstanding threat to the national security and stability of the country. This has unleashed unforeseen consequences on the entire Sub-region, following an inflow of weapons and armed fighter which are motivated by weak governance, insecurity and poverty. The social, economic and political environments make it a fertile breeding ground for the penetration and development of terrorist groups in Sub-Saharan Africa.

Keywords: arms, emergence, insecurity, groups

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Authors: Stepan Hysek, Petra Gajdacova

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In recent years, alternative materials, such as annual plants or recycled and waste materials are becoming more and more popular input material for the production of composite materials. They can be used for the production of insulation boards, construction boards or furniture boards. Surface finishing of those boards is essential for utilization in furniture. However, some difficulties could occur during coating of boards from alternative materials; physical and chemical differences from conventional particleboards need to be considered. From the physical aspects, surface soundness and surface roughness mainly determine the quality of the surface. Since surface layers of boards from alternative materials have often lower density, these characteristics could be deteriorated and thus the production process needs to be optimized. Also, chemical reactions of board’s material with coating could be undesirable. The objective of this study is to evaluate the parameters affecting the surface quality of boards made form alternative materials and to find possibilities of the coating of these boards. In this study, boards of particles from rapeseed stems were produced using a laboratory press. Surface soundness, as representatives of mechanical properties and surface roughness, as representative of physical properties, were measured on boards from rapeseed stems. Results clearly indicated that produced boards had lower surface quality than commercially produced particle boards from wood. Therefore, higher thickness of surface coating on rapeseed based boards is needed.

Keywords: coating, surface, annual plant, composites, particleboard

Procedia PDF Downloads 221

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

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Authors: M. Taibeche, L. Guerbous, M. Kechouane, R. Nedjar, T. Zergoug

Abstract:

It is known that Y2O3 Material is the most important among the sesquioxides within the general class of refractory ceramics. Indeed, this compound has many applications such as sintering optical windows, components for rare-earth doped lasers as well as inorganic scintillators in the detection scintillation. In particular Eu2+ and Ce3+ are favored dopants in many the scintillators due to its allowed optical 5d-4f transition. In this work, we present new results concerning structural and electronic properties of Ce-doped Y2O3, investigated by density functional theory (DFT), using the Heyd–Scuseria–Ernzerhof (HSE) hybrid functional and DFT+U two approaches. When, we compared the results from the two methods we obtain a good agreement available experimental data. Furthermore, the effect of cerium on the material has also been studied and discussed in the same framework.

Keywords: DFT, vienne ab initio simulation packages, scintillators, Heyd–Scuseria–Ernzerhof (HSE) hybrid functional

Procedia PDF Downloads 477