Search results for: polar fractions

Authors: W. Mohammed Saeed, A. J. Mcbain, S. M. Cruickshank, C. A. O’Neill

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In the gut, probiotics have been shown to protect epithelial cells from pathogenic bacteria through a number of mechanisms: 1-Increasing epithelial barrier function, 2-Modulation of the immune response especially innate immune response, 3-Inhibition of pathogen adherence and down regulation of virulence factors. Since probiotics have positive impacts on the gut, their potential effects on other body tissues, such as skin have begun to be investigated. The purpose of this project is to characterize the potential of probiotic bacteria lysate as therapeutic agent for preventing or reducing the S. aureus infection. Normal human primary keratinocytes (KCs) were exposed to S. aureus (106/ml) in the presence or absence of L. rhamnosus GG lysate (extracted from 108cfu/ml). The viability of the KCs was measured after 24 hours using a trypan blue exclusion assay. When KCs were treated with S aureus alone, only 25% of the KCs remained viable at 24 hours post infection. However, in the presence of L. rhamnosus GG lysate the viability of pathogen infected KCs increased to 58% (p=0.008, n=3). Furthermore, when KCs co-exposed, pre- exposed or post-exposed to L. rhamnosus GG lysate, the viability of the KCs increased to ≈60%, the L. rhamnosus GG lysate was afforded equal protection in different conditions. These data suggests that two possible separate mechanisms are involved in the protective effects of L. rhamnosus GG such as reducing S. aureus growth, or inhibiting of pathogenic adhesion. Interestingly, a lysate of L rhamnosus GG provided significant reduction in S. aureus growth and adhesion of S. aureus that being viable following 24 hours incubation with S aureus. Therefore, a series of Liquid Chromatography (RP-LC) methods were adopted to partially purify the lysate in combination with functional assays to elucidate in which fractions the efficacious molecules were contained. In addition, the Mass Spectrometry-based protein sequencing was used to identify putative proteins in the fractions. The data presented from purification process demonstrated that L. rhamnosus GG lysate has the potential to protect keratinocytes from the toxic effects of the skin pathogen, S. aureus. Three potential mechanisms were identified: inhibition of pathogen growth; competitive exclusion; and displacement of the pathogen from keratinocyte binding sites. In this study, ‘moonlight’ proteins were identified in the current study’s MS/MS data for L. rhamnosus GG lysate, which could elucidate the ability of lysate in the competitive exclusion and displacement of S. aureus from keratinocyte binding sites. Taken together, it can be speculated that L. rhamnosus GG lysate utilizes different mechanisms to protect keratinocytes from S. aureus toxicity. The present study indicates that the proteinaceous substances are involved in anti-adhesion activity. This is achieved by displacing the pathogen and preventing the severity of pathogen infection and the moonlight proteins might be involved in inhibiting the adhesion of pathogens.

Keywords: lysate, fractions, adhesion, L. rhamnosus GG, S. aureus toxicity

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Authors: Ozlem Bahadir Acikara, Mert Ilhan, Ekin Kurtul, Karel Smejkal, Esra Kupeli Akkol

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Present study is aimed to investigate in vitro inhibitory effects of the extracts prepared from the aerial parts of Podospermum canum (Asteraceae) on hyaluronidase, collagenase, and elastase enzymes using a bioassay-guided fractionation. Inhibitory effects of the extract, sub-extracts, fractions obtained by column chromatography, and isolated compounds on collagenase, elastase, and hyaluronidase were performed by using in vitro enzyme inhibitory assays based on spectrophotometric evaluation. The ethyl acetate and remaining water extracts prepared from the plant displayed significant inhibitory activities on collagenase and elastase, while petroleum ether and chloroform extracts did not show any inhibitory activity. Eleven known compounds: arbutin, 6'-O-caffeoylarbutin, cichoriin, 3,5-dicaffeoylquinic acid methyl ester, apigenin-7-O-β-glucoside, luteolin-7-O-β-glucoside, apigenin-7-O-β-rutinoside, isoorientin, orientin, vitexin, procatechuic acid, and compound 4-hydroxy-benzoic acid 4-(6-O-α-rhamnopyranosyl-β-glucopyranosyl) benzyl ester have been obtained from ethyl acetate sub-extract of the plant through bioassay-guided fractionation and isolation. Results of the present study have revealed that among the isolated compounds, apigenin-7-O-β-glucoside, luteolin-7-O-β-glucoside, apigenin-7-O-β-rutinoside and isoorientin showed potent enzyme inhibitory activities. However, methanolic extract of P. canum displayed a greater inhibitory activity than fractions and isolated compounds both on collagenase and elastase.

Keywords: Asteraceae, collagenase, elastase, hyaluronidase, Podospermum canum

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Authors: Vesta Kohlmeier, George C. Dragan, Juergen Orasche, Juergen Schnelle-Kreis, Dietmar Breuer, Ralf Zimmermann

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Aerosols from hazardous semi-volatile organic compounds (SVOC) may occur in workplace air and can simultaneously be found as particle and gas phase. For health risk assessment, it is necessary to collect particles and gases separately. This can be achieved by using a denuder for the gas phase collection, combined with a filter and an adsorber for particle collection. The study focused on the suitability of carbonaceous monolithic multi-channel denuders, so-called Novacarb™-Denuders (MastCarbon International Ltd., Guilford, UK), to achieve gas-particle separation. Particle transmission efficiency experiments were performed with polystyrene latex (PSL) particles (size range 0.51-3 µm), while the time dependent gas phase collection efficiency was analysed for polar and nonpolar SVOC (mass concentrations 7-10 mg/m3) over 2 h at 5 or 10 l/min. The experimental gas phase collection efficiency was also compared with theoretical predictions. For n-hexadecane (C16), the gas phase collection efficiency was max. 91 % for one denuder and max. 98 % for two denuders, while for diethylene glycol (DEG), a maximal gas phase collection efficiency of 93 % for one denuder and 97 % for two denuders was observed. At 5 l/min higher gas phase collection efficiencies were achieved than at 10 l/min. The deviations between the theoretical and experimental gas phase collection efficiencies were up to 5 % for C16 and 23 % for DEG. Since the theoretical efficiency depends on the geometric shape and length of the denuder, flow rate and diffusion coefficients of the tested substances, the obtained values define an upper limit which could be reached. Regarding the particle transmission through the denuders, the use of one denuder showed transmission efficiencies around 98 % for 1-3 µm particle diameters. The use of three denuders resulted in transmission efficiencies from 93-97 % for the same particle sizes. In summary, NovaCarb™-Denuders are well applicable for sampling aerosols of polar/nonpolar substances with particle diameters ≤3 µm and flow rates of 5 l/min or lower. These properties and their compact size make them suitable for use in personal aerosol samplers. This work is supported by the German Social Accident Insurance (DGUV), research contract FP371.

Keywords: gas phase collection efficiency, particle transmission, personal aerosol sampler, SVOC

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Authors: O. Squillace, R. L. Thompson

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Migration of small molecules to, and across the surface of polymer matrices is a little-studied problem with important industrial applications. Tackifiers in adhesives, flavors in foods and binding agents in paints all present situations where the function of a product depends on the ability of small molecules to migrate through a polymer matrix to achieve the desired properties such as softness, dispersion of fillers, and to deliver an effect that is felt (or tasted) on a surface. It’s been shown that the chemical and molecular structure, surface free energies, phase behavior, close environment and compatibility of the system, influence the migrants’ motion. When differences in behavior, such as occurrence of segregation to the surface or not, are observed it is then of crucial importance to identify and get a better understanding of the driving forces involved in the process of molecular migration. In this aim, experience is meant to be allied with theory in order to deliver a validated theoretical and computational toolkit to describe and predict these phenomena. The systems that have been chosen for this study aim to address the effect of polarity mismatch between the migrants and the polymer matrix and that of a second migrant over the first one. As a non-polar resin polymer, polyvinyl acetate is used as the material to which more or less polar migrants (sorbitol, carvone, octanoic acid (OA), triacetin) are to be added. Through contact angle measurement a surface excess is seen for sorbitol (polar) mixed with PVAc as the surface energy is lowered compare to the one of pure PVAc. This effect is increased upon the addition of carvon or triacetin (non-polars). Surface micro-structures are also evidenced by atomic force microscopy (AFM). Ion beam analysis (Nuclear Reaction Analysis), supplemented by neutron reflectometry can accurately characterize the self-organization of surfactants, oligomers, aromatic molecules in polymer films in order to relate the macroscopic behavior to the length scales that are amenable to simulation. The nuclear reaction analysis (NRA) data for deuterated OA 20% shows the evidence of a surface excess which is enhanced after annealing. The addition of 10% triacetin, as a second migrant, results in the formation of an underlying layer enriched in triacetin below the surface excess of OA. The results show that molecules in polarity mismatch with the matrix tend to segregate to the surface, and this is favored by the addition of a second migrant of the same polarity than the matrix. As studies have been restricted to materials that are model supported films under static conditions in a first step, it is also wished to address the more challenging conditions of materials under controlled stress or strain. To achieve this, a simple rig and PDMS cell have been designed to stretch the material to a defined strain and to probe these mechanical effects by ion beam analysis and atomic force microscopy. This will make a significant step towards exploring the influence of extensional strain on surface segregation, flavor release in cross-linked rubbers.

Keywords: polymers, surface segregation, thin films, molecular migration

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Authors: M. Abdoul-Hakim, A. Zeroual, H. Garmes

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2-Chlorobenzimidazoles are amphoteric compounds and versatile intermediates for the construction of polycyclic heterocycles. In this theoretical study performed by DFT at the B3LYP/6-311+G(d,p) level, we showed that the most likely route to obtain benzimidazo[1,2-d]oxadiazole from the reaction of 2-Chlorobenzimidazole with benzonitrile N-oxide involves the presence of anionic species, a concerted mechanism is not possible. The inclusion of the effect of the polar protic solvent (MeOH) favors the course of the reaction. The key interactions causing bond formation and breakage were identified by ELF topological analysis.

Keywords: benzimidazo[1, 2-d]oxadiazole, benzonitrile N-oxide, DFT, ELF, polycyclic heterocycles

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Authors: Habib Khodaverdiloo, Fatemeh Afrasiabi, Farrokh Asadzadeh, Martinus Th. Van Genuchten

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The soil particle-size distribution (PSD) is known to affect a broad range of soil physical, mechanical and hydraulic properties. Complete descriptions of a PSD curve should provide more information about these properties as opposed to having only information about soil textural class or the soil sand, silt and clay (SSC) fractions. We compared the accuracy of 19 different models of the cumulative PSD in terms of fitting observed data from a large number of Iranian soils. Parameters of the six most promising models were correlated with measured values of the field saturated hydraulic conductivity (Kfs), the mean weight diameter of soil aggregates (MWD), bulk density (ρb), and porosity (∅). These same soil properties were correlated also with conventional PSD parameters (SSC fractions), selected geometric PSD parameters (notably the mean diameter dg and its standard deviation σg), and several other PSD parameters (D50 and D60). The objective was to find the best predictions of several soil physical quality indices and the soil hydraulic properties. Neither SSC nor dg, σg, D50 and D60 were found to have a significant correlation with both Kfs or logKfs, However, the parameters of several cumulative PSD models showed statistically significant correlation with Kfs and/or logKfs (|r| = 0.42 to 0.65; p ≤ 0.05). The correlation between MWD and the model parameters was generally also higher than either with SSC fraction and dg, or with D50 and D60. Porosity (∅) and the bulk density (ρb) also showed significant correlation with several PSD model parameters, with ρb additionally correlating significantly with various geometric (dg), mechanical (D50 and D60), and agronomic (clay and sand) representations of the PSD. The fitted parameters of selected PSD models furthermore showed statistically significant correlations with Kfs,, MWD and soil porosity, which may be viewed as soil quality indices. Results of this study are promising for developing more accurate pedotransfer functions.

Keywords: particle size distribution, soil texture, hydraulic conductivity, pedotransfer functions

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Authors: Catherine Vasnetsov, Victor Vasnetsov

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Context: Thermo-responsive polymers are materials that undergo significant changes in their physical properties in response to temperature changes. These polymers have gained significant attention in research due to their potential applications in various industries and medicine. However, the molecular mechanisms underlying their behavior are not well understood, particularly in relation to cosolvency, which is crucial for practical applications. Research Aim: This study aimed to theoretically investigate the phenomenon of cosolvency in long-chain polymers using the Flory-Huggins statistical-mechanical framework. The main objective was to understand the interactions between the polymer, solvent, and cosolvent under different conditions. Methodology: The research employed a combination of Monte Carlo computer simulations and advanced machine-learning methods. The Flory-Huggins mean field theory was used as the basis for the simulations. Spinodal graphs and ternary plots were utilized to develop an initial computer model for predicting polymer behavior. Molecular dynamic simulations were conducted to mimic real-life polymer systems. Machine learning techniques were incorporated to enhance the accuracy and reliability of the simulations. Findings: The simulations revealed that the addition of very low or very high volumes of cosolvent molecules resulted in smaller radii of gyration for the polymer, indicating poor miscibility. However, intermediate volume fractions of cosolvent led to higher radii of gyration, suggesting improved miscibility. These findings provide a possible microscopic explanation for the cosolvency phenomenon in polymer systems. Theoretical Importance: This research contributes to a better understanding of the behavior of thermo-responsive polymers and the role of cosolvency. The findings provide insights into the molecular mechanisms underlying cosolvency and offer specific predictions for future experimental investigations. The study also presents a more rigorous analysis of the Flory-Huggins free energy theory in the context of polymer systems. Data Collection and Analysis Procedures: The data for this study was collected through Monte Carlo computer simulations and molecular dynamic simulations. The interactions between the polymer, solvent, and cosolvent were analyzed using the Flory-Huggins mean field theory. Machine learning techniques were employed to enhance the accuracy of the simulations. The collected data was then analyzed to determine the impact of cosolvent volume fractions on the radii of gyration of the polymer. Question Addressed: The research addressed the question of how cosolvency affects the behavior of long-chain polymers. Specifically, the study aimed to investigate the interactions between the polymer, solvent, and cosolvent under different volume fractions and understand the resulting changes in the radii of gyration. Conclusion: In conclusion, this study utilized theoretical modeling and computer simulations to investigate the phenomenon of cosolvency in long-chain polymers. The findings suggest that moderate cosolvent volume fractions can lead to improved miscibility, as indicated by higher radii of gyration. These insights contribute to a better understanding of the molecular mechanisms underlying cosolvency in polymer systems and provide predictions for future experimental studies. The research also enhances the theoretical analysis of the Flory-Huggins free energy theory.

Keywords: molecular modelling, flory-huggins, cosolvency, stimuli-responsive polymers

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Authors: K. Rumchev, S. Gilbey

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Airborne particulate matter is a known hazard to human health, with a considerable body of evidence linking agricultural dust exposures to adverse human health effects in exposed populations. It is also known that agricultural workers are exposed to high levels of soil dust and other types of airborne particulate matter within the farming environment. The aim of this study was to examine exposure to agricultural dust among farm workers during the seeding season. Twenty-one wheat-belt farms consented to participate in the study with 30 workers being monitored for dust exposure whilst seeding or undertaking seeding associated tasks. Each farm was visited once and farmers’ were asked to wear a personal air sampler for a 4-hour sampling period. Simultaneous, real-time, tractor cabin air quality monitoring was also undertaken. Data for this study was collected using real-time aerosol dust monitors to determine in-tractor cabin PM exposure to five size fractions (total, PM10, respirable, PM2.5 and PM1), and personal sampling was undertaken to establish individual exposure to inhalable and respirable dust concentrations. The study established a significant difference between personal exposures and simultaneous real-time in-cabin exposures for both inhalable and respirable fractions. No significant difference was shown between in-cabin and personal inhalable dust concentrations during seeding and spraying tasks, although both in-cabin and personal concentrations were two times greater for seeding than spraying. Future research should focus on educating and providing farm owners and workers with more information on adopting safe work practices to minimise harmful exposures to agricultural dust.

Keywords: agriculture, air quality, Australia, particulate matter

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Authors: E. M. Condori-Peñaloza, S. S. Costa

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Eleusine indica L, known as goose-grass, is considered a troublesome weed that can cause important economic losses in the agriculture worldwide. However, this grass is used as a medicinal plant in some regions of Brazil to treat influenza and pneumonia. In Africa and Asia, it is used to treat malaria and as diuretic, anti-helminthic, among other uses. Despite its therapeutic potential, little is known about the chemical composition and bioactive compounds of E. indica. Hitherto, two major flavonoids, schaftoside and vitexin, were isolated from aerial part of the species and showed inhibitory activity on lung neutrophil influxes in mice, suggesting a beneficial effect on airway inflammation. Therefore, the aim of this study was to analyze the chemical profile of aqueous extracts from aerial parts of Eleusine indica specimens using high performance liquid chromatography (HPLC-DAD) and 1H nuclear magnetic resonance spectroscopy (NMR), with emphasis on phenolic compounds. Specimens of E. indica were collected in Minas Gerais state, Brazil. Aerial parts of fresh plants were extracted by decoction (10% p/v). After spontaneous precipitation of the aqueous extract at 10-12°C for 24 hours, the supernatant obtained was frozen and lyophilized. After that, 1 g of the extract was dissolved into 25 mL of water and fractionated on a reverse phase chromatography column (RP-2), eluted with a gradient of H2O/EtOH. Five fractions were obtained. The extract and fractions had their chemical profile analyzed by using HPLC-DAD (C-18 column: 20 μL, 256 -365 nm; gradient water 0.01% phosphoric acid/ acetonitrile. The extract was also analyzed by NMR (1H, 500 MHz, D2O) in order to access its global chemical composition. HPLC-DAD analyses of crude extract allowed the identification of ten phenolic compounds. Fraction 1, eluted with 100% water, was poor in phenolic compounds and no major peak was detected. In fraction 2, eluted with 100% water, it was possible to observe one major peak at retention time (RT) of 23.75 minutes compatible with flavonoid; fraction 3, also eluted with 100% water, showed four peaks at RT= 21.47, 23.52, 24.33 and 25.84 minutes, all of them compatible with flavonoid. In fraction 4, eluted with 50%/ethanol/50% water, it was possible to observe 3 peaks compatible with flavonoids at RT=24.65, 26.81, 27.49 minutes, and one peak (28.83 min) compatible with a phenolic acid derivative. Finally, in fraction 5, eluted with 100% ethanol, no phenolic substance was detected. The UV spectra of all flavonoids detected were compatible with the flavone subclass (λ= 320-345 nm). The 1H NMR spectra of aerial parts extract showed signals in three regions: δ 0.8-3.0 ppm (aliphatic compounds), δ 3.0-5.5 ppm corresponding to carbohydrates (signals most abundant and overlapped), and δ 6.0-8.5 ppm (aromatic compounds). Signals compatible with flavonoids (rings A and B) could also be detected in the crude extract spectra. These results suggest the presence of several flavonoids in E. indica, which reinforces their therapeutic potential. The pharmacological activities of Eleusine indica extracts and fractions will be further evaluated.

Keywords: flavonoids, HPLC, NMR, phenolic compounds

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Authors: Takashi Yamaguchi, Ichio Asanuma, Jong G. Park, Kenneth J. Mackin, John Mittleman

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In this paper, vessel detection using the artificial neural network is proposed in order to automatically construct the vessel detection model from the satellite imagery of day/night band (DNB) in visible infrared in the products of Imaging Radiometer Suite (VIIRS) on Suomi National Polar-orbiting Partnership (Suomi-NPP).The goal of our research is the establishment of vessel detection method using the satellite imagery of DNB in order to monitor the change of vessel activity over the wide region. The temporal vessel monitoring is very important to detect the events and understand the circumstances within the maritime environment. For the vessel locating and detection techniques, Automatic Identification System (AIS) and remote sensing using Synthetic aperture radar (SAR) imagery have been researched. However, each data has some lack of information due to uncertain operation or limitation of continuous observation. Therefore, the fusion of effective data and methods is important to monitor the maritime environment for the future. DNB is one of the effective data to detect the small vessels such as fishery ships that is difficult to observe in AIS. DNB is the satellite sensor data of VIIRS on Suomi-NPP. In contrast to SAR images, DNB images are moderate resolution and gave influence to the cloud but can observe the same regions in each day. DNB sensor can observe the lights produced from various artifact such as vehicles and buildings in the night and can detect the small vessels from the fishing light on the open water. However, the modeling of vessel detection using DNB is very difficult since complex atmosphere and lunar condition should be considered due to the strong influence of lunar reflection from cloud on DNB. Therefore, artificial neural network was applied to learn the vessel detection model. For the feature of vessel detection, Brightness Temperature at the 3.7 μm (BT3.7) was additionally used because BT3.7 can be used for the parameter of atmospheric conditions.

Keywords: artificial neural network, day/night band, remote sensing, Suomi National Polar-orbiting Partnership, vessel detection, Visible Infrared Imaging Radiometer Suite

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Authors: Gaoyang Meng, Philip Harrison

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When manufacturing composite laminates, the fibre directions within the laminate are never perfectly straight and inevitably contain some degree of stochastic in-plane waviness or ‘meandering’. In this work we aim to understand the relationship between the degree of meandering of the fibre paths, and the resulting uncertainty in the laminate’s final mechanical properties. To do this, a numerical tool is developed to automatically generate meandering fibre paths in each of the laminate's 8 plies (using Matlab) and after mapping this information into finite element simulations (using Abaqus), the statistical variability of the tensile mechanical properties of a [45°/90°/-45°/0°]s carbon/epoxy (IM7/8552) laminate is predicted. The stiffness, first ply failure strength and ultimate failure strength are obtained. Results are generated by inputting the degree of variability in the fibre paths and the laminate is then examined in all directions (from 0° to 359° in increments of 1°). The resulting predictions are output as flower (polar) plots for convenient analysis. The average fibre orientation of each ply in a given laminate is determined by the laminate layup code [45°/90°/-45°/0°]s. However, in each case, the plies contain increasingly large amounts of in-plane waviness (quantified by the standard deviation of the fibre direction in each ply across the laminate. Four different amounts of variability in the fibre direction are tested (2°, 4°, 6° and 8°). Results show that both the average tensile stiffness and the average tensile strength decrease, while the standard deviations increase, with an increasing degree of fibre meander. The variability in stiffness is found to be relatively insensitive to the rotation angle, but the variability in strength is sensitive. Specifically, the uncertainty in laminate strength is relatively low at orientations centred around multiples of 45° rotation angle, and relatively high between these rotation angles. To concisely represent all the information contained in the various polar plots, rotation-angle dependent Weibull distribution equations are fitted to the data. The resulting equations can be used to quickly estimate the size of the errors bars for the different mechanical properties, resulting from the amount of fibre directional variability contained within the laminate. A longer term goal is to use these equations to quickly introduce realistic variability at the component level.

Keywords: advanced composite laminates, FE simulation, in-plane waviness, tensile properties, uncertainty quantification

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Authors: Bernt O. Myrvold

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Lignosulfonates (LS) find widespread use as dispersants, binders, anti-oxidants, and fillers. In most of these applications LS is used in formulation together with a number of other components. To better understand the interactions between LS and water and possibly other components in a formulation, the Hansen solubility parameters have been determined for some LS. The Hansen solubility parameter splits the total solubility parameter into three components, the dispersive, polar and hydrogen bonding part. The Hansen solubility parameter was determined by comparing the solubility in a number of solvents and solvent mixtures. We have found clear differences in the solubility parameters, with softwood LS being closer to water than hardwood LS.

Keywords: Hansen solubility parameter, lignosulfonate (LS), solubility, solvent

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Authors: Tesfaye Walle Mekonnen

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Maize is one of the most important staple food crops for most low-income households in the Sub-Saharan (SSA). Combined heat and drought stress is the major production threats that reduce the yield potential of biofortified maize and restrain various macro and micronutrient deficiencies highly prevalent in low-income people who rely solely on maize-based diets, SSA. This problem can be alleviated by crossing the biofortified inbred lines with different nutritional attributes, Fe, Zn, Protein, and Provitamin A, and developing agronomically superior and stable multi-nutrient maize of various genetic backgrounds. This aimed to understand the correlation between biofortified inbred lines per se and hybrid performance under combined heat and drought stress conditions (CSC). The experiment was conducted at CIMMYT, Zimbabwe, using α-lattice design with three replications. The hybrid effect was highly significant for zein fractions (α-, β-, γ- and δ-zein) zinc, (Zn), and iron (Fe) provitamin A, phytic acid, and grain yield. Under CSC, Fe, Zn concentration, provitamin A in grain and grain yield of hybrids were significantly decreased, however, the zein fraction content and phytic acid content increases in grain were increased under CSC. The phenotypic correlation between grain yield with Zn, Fe concentration, and Provitamin A in grain was strongly positive and higher under CSC than in well-watered conditions. The present investigation confirmed that under CSC, Fe, and Zn-enhanced hybrids could be forecasted to a certain scope based on the performance of and scientifically selected for desirable grain yield and related traits with CSC tolerance during hybrid development programs. In conclusion, the development of high-yielding and micronutrient-dense maize variety is possible under CSC, which could reduce the highly prevalent micronutrient in SSA.

Keywords: drought, Fe, heat, maize, protein, zein fractions, Zn

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Authors: Kushakov Kholmurodjon, Muhammadjonov Akbarshox

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This present paper is devoted to a system of second-order nonlinear differential equations with a special right-hand side, exactly, the linear part and a third-order polynomial of a special form. It is shown that for some relations between the parameters, there is a second-order curve in which trajectories leaving the points of this curve remain in the same place. Thus, the curve is invariant with respect to the given system. Moreover, this system is invariant under a non-degenerate linear transformation of variables. The form of this curve, depending on the relations between the parameters and the eigenvalues of the matrix, is proved. All solutions of this system of differential equations are shown analytically.

Keywords: dynamic system, ellipse, hyperbola, Hess system, polar coordinate system

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Authors: E. Changizi, E. Ghasemi, B. Ramezanzadeh, M. Mahdavian

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In this study, the graphene oxide was functionalized with polyisocyanate (piGO). The functionalization was carried out at 45⁰C for 24 hrs under nitrogen atmosphere. The X-ray diffraction (XRD), scanning electron microscope (SEM), Fourier transform infrared spectroscopy (FT-IR) and thermal gravimetric analysis (TGA) were utilized in order to evaluate the GO functionalization. The GO and piGO stability were then investigated in polar and nonpolar solvents. Results obtained showed that polyisocyanate was successfully grafted on the surface of graphen oxide sheets through covalent bonds formation. The surface nature of the graphen oxide was changed into the hydrophobic after functionalization. Moreover, the graphen oxide sheets interlayer distance increased after modification.

Keywords: graphen oxide, functionalization, polyisocyanate, XRD, TGA, FTIR

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Authors: Pavel Zikmund, Robert Popela

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Extreme formation is a theoretical concept of self-sustain flight when a big Airliner is followed by a small UAV glider flying in airliner’s wake vortex. The paper presents results of climb analysis with a goal to lift the gliding UAV to airliner’s cruise altitude. Wake vortex models, the UAV drag polar and basic parameters and airliner’s climb profile are introduced at first. Then, flight performance of the UAV in the wake vortex is evaluated by analytical methods. Time history of optimal distance between the airliner and the UAV during the climb is determined. The results are encouraging, therefore available UAV drag margin for electricity generation is figured out for different vortex models.

Keywords: flight in formation, self-sustained flight, UAV, wake vortex

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Authors: Silvia Grassi, Stefano Schiavon, Ernestina Casiraghi, Cristina Alamprese

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Dry-cured ham is an uncooked meat product particularly appreciated for its peculiar sensory traits among which lipid component plays a key role in defining quality and, consequently, consumers’ acceptability. Usually, fat content and distribution are chemically determined by expensive, time-consuming, and destructive analyses. Moreover, different sensory techniques are applied to assess product conformity to desired standards. In this context, visual systems are getting a foothold in the meat market envisioning more reliable and time-saving assessment of food quality traits. The present work aims at developing a simple but systematic and objective visual methodology to assess the fat amount of dry-cured ham slices, in terms of total, intermuscular and intramuscular fractions. To the aim, 160 slices from 80 PDO dry-cured hams were evaluated by digital image analysis and Soxhlet extraction. RGB images were captured by a flatbed scanner, converted in grey-scale images, and segmented based on intensity histograms as well as on a multi-stage algorithm aimed at edge enhancement. The latter was performed applying the Canny algorithm, which consists of image noise reduction, calculation of the intensity gradient for each image, spurious response removal, actual thresholding on corrected images, and confirmation of strong edge boundaries. The approach allowed for the automatic calculation of total, intermuscular and intramuscular fat fractions as percentages of the total slice area. Linear regression models were run to estimate the relationships between the image analysis results and the chemical data, thus allowing for the prediction of the total, intermuscular and intramuscular fat content by the dry-cured ham images. The goodness of fit of the obtained models was confirmed in terms of coefficient of determination (R²), hypothesis testing and pattern of residuals. Good regression models have been found being 0.73, 0.82, and 0.73 the R2 values for the total fat, the sum of intermuscular and intramuscular fat and the intermuscular fraction, respectively. In conclusion, the edge enhancement visual procedure brought to a good fat segmentation making the simple visual approach for the quantification of the different fat fractions in dry-cured ham slices sufficiently simple, accurate and precise. The presented image analysis approach steers towards the development of instruments that can overcome destructive, tedious and time-consuming chemical determinations. As future perspectives, the results of the proposed image analysis methodology will be compared with those of sensory tests in order to develop a fast grading method of dry-cured hams based on fat distribution. Therefore, the system will be able not only to predict the actual fat content but it will also reflect the visual appearance of samples as perceived by consumers.

Keywords: dry-cured ham, edge detection algorithm, fat content, image analysis

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Authors: Krupali Mehta, Sandip Bhatt, Umesh Trivedi, Bhavesh Bharatiya, Mukesh Ranjan, Atindra D. Shukla

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Owing to the dominating surface forces and large-scale surface interactions, the nano-scale particles face difficulties in getting suspended in various media. Magnetic nanoparticles of iron oxide offer a great deal of promise due to their ease of preparation, reasonable magnetic properties, low cost and environmental compatibility. We intend to modify the surface of magnetic Fe₂O₃ nanoparticles with selected surface modifying agents using simple and effective single-step chemical reactions in order to enhance dispersibility of magnetic nanoparticles in non-polar media. Magnetic particles were prepared by hydrolysis of Fe²⁺/Fe³⁺ chlorides and their subsequent oxidation in aqueous medium. The dried particles were then treated with Octadecyl quaternary ammonium silane (Terrasil™), stearic acid and gallic acid ester of stearyl alcohol in ethanol separately to yield S-2 to S-4 respectively. The untreated Fe₂O₃ was designated as S-1. The surface modified nanoparticles were then analysed with Dynamic Light Scattering (DLS), Fourier Transform Infrared spectroscopy (FTIR), X-Ray Diffraction (XRD), Thermogravimetric Gravimetric Analysis (TGA) and Scanning Electron Microscopy and Energy dispersive X-Ray analysis (SEM-EDAX). Characterization reveals the particle size averaging 20-50 nm with and without modification. However, the crystallite size in all cases remained ~7.0 nm with the diffractogram matching to Fe₂O₃ crystal structure. FT-IR suggested the presence of surfactants on nanoparticles’ surface, also confirmed by SEM-EDAX where mapping of elements proved their presence. TGA indicated the weight losses in S-2 to S-4 at 300°C onwards suggesting the presence of organic moiety. Hydrophobic character of modified surfaces was confirmed with contact angle analysis, all modified nanoparticles showed super hydrophobic behaviour with average contact angles ~129° for S-2, ~139.5° for S-3 and ~151° for S-4. This indicated that surface modified particles are super hydrophobic and they are easily dispersible in non-polar media. These modified particles could be ideal candidates to be suspended in oil-based fluids, polymer matrices, etc. We are pursuing elaborate suspension/sedimentation studies of these particles in various oils to establish this conjecture.

Keywords: iron nanoparticles, modification, hydrophobic, dispersion

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Authors: Vanessa G. P. Severino, Eliangela Cristina Candida Costa, Nubia Alves Mariano Teixeira Pires Gomides, Lucilia Kato, Afif Felix Monteiro, Maria Anita Lemos Vasconcelos Ambrosio, Carlos Henrique Gomes Martins

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One of the biomes present in Brazil is known as Cerrado, which is a vast tropical savanna ecoregion, particularly in the states of Goiás, Mato Grosso do Sul, Mato Grosso, Tocantins and Minas Gerais. Many species of plants are characterized as endemic and they have therapeutic value for a large part of the population, especially to the rural communities. Given that, the southeastern region of the state of Goiás contains about 21 rural communities, which present a form of organization based on the use of natural resources available. One of these rural communities is named of Coqueiros, where the knowledge about the medicinal plants was very important to this research. Thus, this study focuses on the ethnobotanical survey of this community on the use of Kielmeyera coriacea to treat diseases. From the 37 members interviewed, 76% indicated this species for the treatment of intestinal infection, leukemia, anemia, gastritis, gum pain, toothache, cavity, arthritis, arthrosis, healing, vermifuge, rheumatism, antibiotic, skin problems, mycoses and all kinds of infections. The medicinal properties attributed during the interviews were framed in the body system (disease categories), adapted from ICD 10; thus, 20 indications of use were obtained, among five body systems. Therefore, the root of this species was select to chemical and biological (antioxidant and antimicrobial) studies. From the liquid-liquid extraction of ethanolic extract of root (EER), the hexane (FH), ethyl acetate (FAE), and hydro alcoholic (FHA) fractions were obtained. The chemical profile study of these fractions was performed by LC-MS, identifying major compounds such as δ-tocotrienol, prenylated acylphoroglucinol, 2-hydroxy-1-methoxyxanthone and quercitrin. EER, FH, FAE and FHA were submitted to biological tests. FHA presented the best antioxidant action (EC50 201.53 μg mL-1). EER inhibited the bacterial growth of Streptococcus pyogenes and Pseudomonas aeruginosa, microorganisms associated with rheumatism, at Minimum Inhibitory Concentration (MIC) of 6.25 μg mL-1. In addition, the FH-10 subfraction, obtained from FH fractionation, presented MIC of 1.56 μg mL-1 against S. pneumoniae; EER also inhibited the fungus Candida glabrata (MIC 7.81 μg mL- 1). The FAE-4.7.3 fraction, from the fractionation of FAE, presented MIC of 200 μg mL-1 against Lactobacillus casei, which is one of the causes of caries and oral infections. By the correlation of the chemical and biological data, it is possible to note that the FAE-4.7.3 and FH-10 are constituted 4-hydroxy-2,3-methylenedioxy xanthone, 3-hydroxy-1,2-dimethoxy xanthone, lupeol, prenylated acylphoroglucinol and quercitrin, which could be associated with the biological potential found. Therefore, this study provides an important basis for further investigations regarding the compounds present in the active fractions of K. coriacea, which will permit the establishment of a correlation between ethnobotanical survey and bioactivity.

Keywords: biological activity, ethnobotanical survey, Kielmeyera coriacea Mart., LC-MS profile

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Authors: Supriya Majumder, Pabitra Banik

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Fates of Arsenic (As) on the soil-plant environment belong to the critical emerging issue, which in turn to appraises the threatening implications of a human health risk — assessing the dynamics of As in soil solid components are likely to impose its potential availability towards plant uptake. In the present context, we introduced an improved Sequential Extraction Procedure (SEP) questioning to identify solid-phase speciation of As in paddy soil under variable soil environmental conditions during two consecutive seasons of rice cultivation practices. We coupled gradients of water management practices with the addition of fertilizer amendments to assess the changes in a partition of As through a field experimental study during monsoon and post-monsoon season using two rice cultivars. Water management regimes were varied based on the methods of cultivation of rice by Conventional (waterlogged) vis-a-vis System of Rice Intensification-SRI (saturated). Fertilizer amendment through the nutrient treatment of absolute control, NPK-RD, NPK-RD + Calcium silicate, NPK-RD + Ferrous sulfate, Farmyard manure (FYM), FYM + Calcium silicate, FYM + Ferrous sulfate, Vermicompost (VC), VC + Calcium silicate, VC + Ferrous sulfate were selected to construct the study. After harvest, soil samples were sequentially extracted to estimate partition of As among the different fractions such as: exchangeable (F1), specifically sorbed (F2), As bound to amorphous Fe oxides (F3), crystalline Fe oxides (F4), organic matter (F5) and residual phase (F6). Results showed that the major proportions of As were found in F3, F4 and F6, whereas F1 exhibited the lowest proportion of total soil As. Among the nutrient treatment mediated changes on As fractions, the application of organic manure and ferrous sulfate were significantly found to restrict the release of As from exchangeable phase. Meanwhile, conventional practice produced much higher release of As from F1 as compared to SRI, which may substantially increase the environmental risk. In contrast, SRI practice was found to retain a significantly higher proportion of As in F2, F3, and F4 phase resulting restricted mobilization of As. This was critically reflected towards rice grain As bioavailability where the reduction in grain As concentration of 33% and 55% in SRI concerning conventional treatment (p <0.05) during monsoon and post-monsoon season respectively. Also, prediction assay for rice grain As bioavailability based on the linear regression model was performed. Results demonstrated that rice grain As concentration was positively correlated with As concentration in F1 and negatively correlated with F2, F3, and F4 with a satisfactory level of variation being explained (p <0.001). Finally, we conclude that F1, F2, F3 and F4 are the major soil. As fractions critically may govern the potential availability of As in soil and suggest that rice cultivation with the SRI treatment is particularly at less risk of As availability in soil. Such exhaustive information may be useful for adopting certain management practices for rice grown in contaminated soil concerning to the environmental issues in particular.

Keywords: arsenic, fractionation, paddy soil, potential availability

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Authors: Peterson Thokozani Ngema, Paramespri Naidoo, Amir H. Mohammadi, Deresh Ramjugernath

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Phase equilibrium data (dissociation data) for clathrate hydrate (gas hydrate) were undertaken for systems involving fluorinated refrigerants with a single and mixed electrolytes (NaCl, CaCl₂, MgCl₂, and Na₂SO₄) aqueous solution at various salt concentrations in the absence and presence of cyclopentane (CP). The ternary systems for (R410a or R507) with the water system in the presence of CP were performed in the temperature and pressures ranges of (279.8 to 294.4) K and (0.158 to 1.385) MPa, respectively. Measurements for R410a with single electrolyte {NaCl or CaCl₂} solution in the presence of CP were undertaken at salt concentrations of (0.10, 0.15 and 0.20) mass fractions in the temperature and pressure ranges of (278.4 to 293.7) K and (0.214 to1.179) MPa, respectively. The temperature and pressure conditions for R410a with Na₂SO₄ aqueous solution system were investigated at a salt concentration of 0.10 mass fraction in the range of (283.3 to 291.6) K and (0.483 to 1.373) MPa respectively. Measurements for {R410a or R507} with mixed electrolytes {NaCl, CaCl₂, MgCl₂} aqueous solution was undertaken at various salt concentrations of (0.002 to 0.15) mass fractions in the temperature and pressure ranges of (274.5 to 292.9) K and (0.149 to1.119) MPa in the absence and presence of CP, in which there is no published data related to mixed salt and a promoter. The phase equilibrium measurements were performed using a non-visual isochoric equilibrium cell that co-operates the pressure-search technique. This study is focused on obtaining equilibrium data that can be utilized to design and optimize industrial wastewater, desalination process and the development of Hydrate Electrolyte–Cubic Plus Association (HE–CPA) Equation of State. The results show an impressive improvement in the presence of promoter (CP) on hydrate formation because it increases the dissociation temperatures near ambient conditions. The results obtained were modeled using a developed HE–CPA equation of state. The model results strongly agree with the measured hydrate dissociation data.

Keywords: association, desalination, electrolytes, promoter

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Authors: F. Mutelet, L. Cesari

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Development of safer and environmentally friendly processes and products is needed to achieve sustainable production and consumption patterns. Ionic liquids, which are of great interest to the chemical and related industries because of their attractive properties as solvents, should be considered. Ionic liquids are comprised of an asymmetric, bulky organic cation and a weakly coordinating organic or inorganic anion. A large number of possible combinations allows for the ability to ‘fine tune’ the solvent properties for a specific purpose. Physical and chemical properties of ionic liquids are not only influenced by the nature of the cation and the nature of cation substituents but also by the polarity and the size of the anion. These features infer to ionic liquids numerous applications, in organic synthesis, separation processes, and electrochemistry. Separation processes required a good knowledge of the behavior of organic compounds with ionic liquids. Gas chromatography is a useful tool to estimate the interactions between organic compounds and ionic liquids. Indeed, retention data may be used to determine infinite dilution thermodynamic properties of volatile organic compounds in ionic liquids. Among others, the activity coefficient at infinite dilution is a direct measure of solute-ionic liquid interaction. In this work, infinite dilution thermodynamic properties of volatile organic compounds in specific bis(trifluoromethylsulfonyl)imide based ionic liquids measured by gas chromatography is presented. It was found that apolar compounds are not miscible in this family of ionic liquids. As expected, the solubility of organic compounds is related to their polarity and hydrogen-bond. Through activity coefficients data, the performance of these ionic liquids was evaluated for different separation processes (benzene/heptane, thiophene/heptane and pyridine/heptane). Results indicate that ionic liquids may be used for the extraction of polar compounds (aromatics, alcohols, pyridine, thiophene, tetrahydrofuran) from aliphatic media. For example, 1-benzylpyridinium bis(trifluoromethylsulfonyl) imide and 1-cyclohexylmethyl-1-methylpyrrolidinium bis(trifluoromethylsulfonyl)imide are more efficient for the extraction of aromatics or pyridine from aliphatics than classical solvents. Ionic liquids with long alkyl chain length present important capacity values but their selectivity values are low. In conclusion, we have demonstrated that specific bis(trifluoromethylsulfonyl)imide based ILs containing polar chain grafted on the cation (for example benzyl or cyclohexyl) increases considerably their performance in separation processes.

Keywords: interaction organic solvent-ionic liquid, gas chromatography, solvation model, COSMO-RS

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Authors: Shai Sarussi

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Let S be an integral domain with field of fractions F and let A be an F-algebra. An S-subalgebra R of A is called S-nice if R∩F = S and the localization of R with respect to S \{0} is A. Denoting by W the set of all S-nice subalgebras of A, and defining a notion of open sets on W, one can view W as a T0-Alexandroff space. A characterization of the property of immediate neighbors in an Alexandroff topological space is given, in terms of closed and open subsets of appropriate subspaces. Moreover, two special subspaces of W are introduced, and a way in which their closed and open subsets induce W is presented.

Keywords: integral domains, Alexandroff topology, immediate neighbors, valuation domains

Procedia PDF Downloads 145

Authors: Sandrine Delpeux-Ouldriane, Min Cai, Laurent Duclaux, Laurence Reinert, Fabrice Muller

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A novel hybrid adsorbent, based on chitosan biopolymer, clays and activated carbon was prepared. Hybrid chitosan beads containing dispersed clays and activated carbons were prepared by precipitation in basic medium. Such a composite material is still very porous and presents a wide adsorption spectrum. The obtained composite adsorbent is able to handle all the pollution types including heavy metals, polar and hydrophobic organic molecules and nitrates. It could find a place of choice in tertiary water treatment processes or for an ‘at source’ treatment concerning chemical or pharmaceutical industries.

Keywords: adsorption, chitosan, clay mineral, activated carbon

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Authors: M. Ba-Shammakh

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Metal-organic frameworks (MOFs) are promising materials for CO₂ capture and they have high adsorption capacity towards CO₂. In this study, two different metal organic frameworks (i.e. MIL-101 and ZIF-301) were tested for different flue gases that have different CO₂ fractions. In addition, the effect of temperature was investigated for MIL-101 and ZIF-301. The results show that MIL-101 performs well for pure CO₂ stream while its intake decreases dramatically for other flue gases that have variable CO₂ fraction ranging from 5 to 15 %. The second material (ZIF-301) showed a better result in all flue gases and higher CO₂ intake compared to MIL-101 even at high temperature.

Keywords: CO₂ capture, Metal Organic Frameworks (MOFs), MIL-101, ZIF-301

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Authors: Sara Salehi, Ka Yu Cheng, Anna Heitz, Maneesha Ginige

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This study investigated the efficiency of granular sludge for phosphorous (P) recovery from wastewater. A laboratory scale sequencing batch reactor (SBR) was operated under alternating aerobic/anaerobic conditions to enrich a P accumulating granular biomass. This study showed that an overall 45-fold increase in P concentration could be achieved by reducing the volume of the P capturing liquor by 5-fold in the anaerobic P release phase. Moreover, different fractions of the granular biomass have different individual contributions towards generating a concentrated stream of P.

Keywords: granular sludge, PAOs, P recovery, SBR

Procedia PDF Downloads 453

Authors: Yu A. Pluttsova , O. V. Vakhnina , K. B. Zhogova

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Nowadays, many devices operate under conditions of enhanced humidity, temperature drops, fog, and vibration. To ensure long-term and uninterruptable equipment operation under adverse conditions, one applies moisture-proof films on products and electronics components, which helps to prevent corrosion, short circuit, allowing a significant increase in device lifecycle. The reliability of such moisture-proof films is mainly determined by their coating uniformity without gaps and cracks. Unprotected product edges, as well as pores in films, can cause device failure during operation. The work objective was to develop an effective, affordable, and profit-proved method for determining the presence of through defects of protective polymer films on the surface of parts made of iron and its alloys. As a diagnostic reagent, one proposed water solution of potassium ferricyanide (III) in hydrochloric acid, this changes the color from yellow to blue according to the reactions; Feº → Fe²⁺ and 4Fe²⁺ + 3[Fe³⁺(CN)₆]³⁻ → Fe ³⁺4[Fe²⁺(CN)₆]₃. There was developed the principle scheme of technological process for determining the presence of polymer films through defects on the surface of parts made of iron and its alloys. There were studied solutions with different diagnostic reagent compositions in water: from 0,1 to 25 mass fractions, %, of potassium ferricyanide (III), and from 5 to 25 mass fractions, %, of hydrochloride acid. The optimal component ratio was chosen. The developed method consists in submerging a part covered with a film into a vessel with a diagnostic reagent. In the polymer film through defect zone, the part material (ferrum) interacts with potassium ferricyanide (III), the color changes to blue. Pilot samples were tested by the developed method for the presence of through defects in the moisture-proof coating. It was revealed that all the studied parts had through defects of the polymer film coating. Thus, the claimed method efficiently reveals polymer film coating through defects on parts made of iron or its alloys, being affordable and profit-proved.

Keywords: diagnostic reagent, metal parts, polimer films, through defects

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Authors: Michael Sigruener, Dirk Muscat, Nicole Struebbe

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Fiber reinforcement is a state of the art to enhance mechanical properties in plastics. For concrete and civil engineering, steel reinforcements are commonly used. Steel reinforcements show disadvantages in their chemical resistance and weight, whereas polymer fibers' major problems are in fiber-matrix adhesion and mechanical properties. In spite of these facts, longevity and easy handling, as well as chemical resistance motivate researches to develop a polymeric material for fiber reinforced concrete. Adhesion and interfacial mechanism in fiber-polymer-composites are already studied thoroughly. For polymer fibers used as concrete reinforcement, the bonding behavior still requires a deeper investigation. Therefore, several differing polymers (e.g., polypropylene (PP), polyamide 6 (PA6) and polyetheretherketone (PEEK)) were spun into fibers via single screw extrusion and monoaxial stretching. Fibers then were embedded in a concrete matrix, and Single-Fiber-Pull-Out-Tests (SFPT) were conducted to investigate bonding characteristics and microstructural interface of the composite. Differences in maximum pull-out-force, displacement and slope of the linear part of force vs displacement-function, which depicts the adhesion strength and the ductility of the interfacial bond were studied. In SFPT fiber, debonding is an inhomogeneous process, where the combination of interfacial bonding and friction mechanisms add up to a resulting value. Therefore, correlations between polymeric properties and pull-out-mechanisms have to be emphasized. To investigate these correlations, all fibers were introduced to a series of analysis such as differential scanning calorimetry (DSC), contact angle measurement, surface roughness and hardness analysis, tensile testing and scanning electron microscope (SEM). Of each polymer, smooth and abraded fibers were tested, first to simulate the abrasion and damage caused by a concrete mixing process and secondly to estimate the influence of mechanical anchoring of rough surfaces. In general, abraded fibers showed a significant increase in maximum pull-out-force due to better mechanical anchoring. Friction processes therefore play a major role to increase the maximum pull-out-force. The polymer hardness affects the tribological behavior and polymers with high hardness lead to lower surface roughness verified by SEM and surface roughness measurements. This concludes into a decreased maximum pull-out-force for hard polymers. High surface energy polymers show better interfacial bonding strength in general, which coincides with the conducted SFPT investigation. Polymers such as PEEK or PA6 show higher bonding strength in smooth and roughened fibers, revealed through high pull-out-force and concrete particles bonded on the fiber surface pictured via SEM analysis. The surface energy divides into dispersive and polar part, at which the slope is correlating with the polar part. Only polar polymers increase their SFPT-function slope due to better wetting abilities when showing a higher bonding area through rough surfaces. Hence, the maximum force and the bonding strength of an embedded fiber is a function of polarity, hardness, and consequently surface roughness. Other properties such as crystallinity or tensile strength do not affect bonding behavior. Through the conducted analysis, it is now feasible to understand and resolve different effects in pull-out-behavior step-by-step based on the polymer properties itself. This investigation developed a roadmap on how to engineer high adhering polymeric materials for fiber reinforcement of concrete.

Keywords: fiber-matrix interface, polymeric fibers, fiber reinforced concrete, single fiber pull-out test

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Authors: Rasha Al-Saedi, Anthony Meijer

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The progress of new porous materials has increased rapidly over the past decade for use in applications such as catalysis, gas storage and removal of environmentally unfriendly species due to their high surface area and high thermal stability. In this work, a theoretical study of the zirconium-based metal organic framework (MOFs) were examined in order to determine their potential for gas adsorption of various guest molecules: CO2, N2, CH4 and H2. The zirconium cluster consists of an inner Zr6O4(OH)4 core in which the triangular faces of the Zr6- octahedron are alternatively capped by O and OH groups which bound to nine formate groups and three benzoate groups linkers. General formula is [Zr(μ-O)4(μ-OH)4(HCOO)9((phyO2C)3X))] where X= CH2OH, CH2NH2, CH2CONH2, n(NH2); (n = 1-3). Three types of adsorption sites on the Zr metal center have been studied, named according to capped chemical groups as the ‘−O site’; the H of (μ-OH) site removed and added to (μ-O) site, ‘–OH site’; (μ-OH) site removed, the ‘void site’ where H2O molecule removed; (μ-OH) from one site and H from other (μ-OH) site, in addition to no defect versions. A series of investigations have been performed aiming to address this important issue. First, density functional theory DFT-B3LYP method with 6-311G(d,p) basis set was employed using Gaussian 09 package in order to evaluate the gas adsorption performance of missing-linker defects in zirconium cluster. Next, study the gas adsorption behaviour on different functionalised zirconium clusters. Those functional groups as mentioned above include: amines, alcohol, amide, in comparison with non-substitution clusters. Then, dispersion-corrected density functional theory (DFT-D) calculations were performed to further understand the enhanced gas binding on zirconium clusters. Finally, study the water effect on CO2 and N2 adsorption. The small functionalized Zr clusters were found to result in good CO2 adsorption over N2, CH4, and H2 due to the quadrupole moment of CO2 while N2, CH4 and H2 weakly polar or non-polar. The adsorption efficiency was determined using the dispersion method where the adsorption binding improved as most of the interactions, for example, van der Waals interactions are missing with the conventional DFT method. The calculated gas binding strengths on the no defect site are higher than those on the −O site, −OH site and the void site, this difference is especially notable for CO2. It has been stated that the enhanced affinity of CO2 of no defect versions is most likely due to the electrostatic interactions between the negatively charged O of CO2 and the positively charged H of (μ-OH) metal site. The uptake of the gas molecule does not enhance in presence of water as the latter binds to Zr clusters more strongly than gas species which attributed to the competition on adsorption sites.

Keywords: density functional theory, gas adsorption, metal- organic frameworks, molecular simulation, porous materials, theoretical chemistry

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Authors: Omar Masaud Almrhag, Frage Lhadi Abookleesh

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Different types of food like banana, potato and chicken affect the quality of oil during deep fat frying. The changes in the quality of oil were evaluated and compared. Four different types of edible oils, namely, corn oil, soybean, canola, and palm oil were used for deep fat frying at 180°C ± 5°C for 5 h/d for six consecutive days. A potato was sliced into 7-8 cm length wedges and chicken was cut into uniform pieces of 100 g each. The parameters used to assess the quality of oil were total polar compound (TPC), iodine value (IV), specific extinction E1% at 233 nm and 269 nm, fatty acid composition (FAC), free fatty acids (FFA), viscosity (cp) and changes in the thermal properties. Results showed that, TPC, IV, FAC, Viscosity (cp) and FFA composition changed significantly with time (P< 0.05) and type of food. Significant differences (P< 0.05) were noted for the used parameters during frying of the above mentioned three products.

Keywords: frying potato, chicken, frying deterioration, quality of oil

Procedia PDF Downloads 392