Search results for: IR spectra

Authors: Wendy Flory, Kazi Czarnecki, Matthijs Mercy, Mark Joswiak, Mary Beth Seasholtz

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Polyurethane Materials are present in a wide range of industrial segments such as Furniture, Building and Construction, Composites, Automotive, Electronics, and more. Dow is one of the leaders for the manufacture of the two main raw materials, Isocyanates and Polyols used to produce polyurethane products. Dow is also a key player for the manufacture of Polyurethane Systems/Formulations designed for targeted applications. In 1990, the first analytical chemometric models were developed and deployed for use in the Dow QC labs of the polyols business for the quantification of OH, water, cloud point, and viscosity. Over the years many models have been added; there are now over 140 models for quantification and hundreds for product identification, too many to be reasonable for support. There are 29 global models alone for the quantification of OH across > 70 products at many sites. An attempt was made to consolidate these into a single model. While the consolidated model proved good statistics across the entire range of OH, several products had a bias by ASTM E1655 with individual product validation. This project summary will show the strategy for global model updates for OH, to reduce the number of models for quantification from over 140 to 5 or less using chemometric methods. In order to gain an understanding of the best product groupings, we identify clusters by reducing spectra to a few dimensions via Principal Component Analysis (PCA) and Uniform Manifold Approximation and Projection (UMAP). Results from these cluster analyses and a separate validation set allowed dow to reduce the number of models for predicting OH from 29 to 3 without loss of accuracy.

Keywords: hydroxyl, global model, model maintenance, near infrared, polyol

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Authors: Seokyoon Moon, Yun-Ho Ahn, Heejoong Kim, Sujin Hong, Yunseok Lee, Youngjune Park

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Gas hydrate is a non-stoichiometric crystalline compound consisting of host water-framework and low molecular weight guest molecules. Small gaseous molecules such as CH₄, CO₂, and N₂ can be captured in the host water framework lattices of the gas hydrate with specific temperature and pressure conditions. The three well-known crystal structures of structure I (sI), structure II (sII), and structure H (sH) are determined by the size and shape of guest molecules. In this study, we measured the phase equilibria of binary (2,2-dimethyl-1-propanol + CO₂, CH₄, N₂) hydrates to explore their fundamental thermodynamic characteristics. We identified the structure of the binary gas hydrate by employing synchrotron high-resolution powder diffraction (HRPD), and the guest distributions in the lattice of gas hydrate were investigated via dispersive Raman and ¹³C solid-state nuclear magnetic resonance (NMR) spectroscopies. The end-to-end distance of 2,2-dimethyl-1-propanol was calculated to be 7.76 Å, which seems difficult to be enclathrated in large cages of sI or sII. However, due to the flexibility of the host water framework, binary hydrates of sI or sII types can be formed with the help of small gas molecule. Also, the synchrotron HRPD patterns revealed that the binary hydrate structure highly depends on the type of help gases; a cubic Fd3m sII hydrate was formed with CH₄ or N₂, and a cubic Pm3n sI hydrate was formed with CO₂. Interestingly, dispersive Raman and ¹³C NMR spectra showed that the unique tuning phenomenon occurred in binary (2,2-dimethyl-1-propanol + CO₂) hydrate. By optimizing the composition of NPA, we can achieve both thermodynamic stability and high CO₂ storage capacity for the practical application to CO₂ capture.

Keywords: clathrate, gas hydrate, neopentyl alcohol, CO₂, tuning phenomenon

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Authors: Kheira Hamaida, Mohamed Salah Halati

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In this current paper, our aim work is to link as possible the obtained simulation results and the other experimental ones, just focusing on the electronic and optical properties of ZnSe. The predictive spectra of the total and partial densities of states using the Full Potential Linearized/Augmented Plane Wave method with the newly Tran-Blaha (TB) modified Becke-Johnson (mBJ) exchange-correlation potential (EXC). So the upper valence energy (UVE) levels contain the relative contribution of Se-(4p and 3d) states with considerable contribution from the electrons of Zn-2s orbital. The dielectric function of w-ZnSe, with its two parts, appears with a noticeable anisotropy character. The microscopic origins of the electronic states that are responsible for the observed peaks in the spectrum are determined through the decomposition of the spectrum to the individual contributions of the electronic transitions between the pairs of bands, where Vi is an occupied state in the valence band, and Ci is an unoccupied state in the conduction band. X-PES (X Ray-Photo Electron Spectroscopy) is an important technique used to probe the homogeneity, stoichiometry, and purity state of the title compound. In order to check the electron transitions derived from simulations and the others from Reflected Electron Energy Loss Spectroscopy (REELS) technique which was of great sensitivity, is used to determine the interband electronic transitions. In the optical window (Eg), all the electron energy states created were also determined through the specific gaussian deconvolution of the photoluminescence spectrum (PLS) that probed under a room temperature (RT).

Keywords: spectroscopy, WIEN2K, IIB-VIA semiconductors, dielectric function

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Authors: Nisha Deopa, A. S. Rao

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Lithium Lead Alumino Borate (LiPbAlB) glasses doped with different Dy3+ ions concentration were synthesized to investigate their viability in solid state lighting (SSL) technology by melt quenching techniques. From the absorption spectra, bonding parameters (ð) were investigated to study the nature of bonding between Dy3+ ions and its surrounding ligands. Judd-Ofelt (J-O) intensity parameters (Ω = 2, 4, 6), estimated from the experimental oscillator strengths (fex) of the absorption spectral features were used to evaluate the radiative parameters of different transition levels. From the decay curves, experimental lifetime (τex) were measured and coupled with the radiative lifetime to evaluate the quantum efficiency of the as-prepared glasses. As Dy3+ ions concentration increases, decay profile changes from exponential to non-exponential through energy transfer mechanism (ETM) in turn decreasing experimental lifetime. In order to investigate the nature of ETM, non-exponential decay curves were fitted to Inkuti–Hirayama (I-H) model which further confirms dipole-dipole interaction. Among all the emission transition, 4F9/2  6H15/2 transition (483 nm) is best suitable for lasing potentialities. By exciting titled glasses in n-UV to blue regions, CIE chromaticity coordinates and Correlated Color Temperature (CCT) were calculated to understand their capability in cool white light generation. From the evaluated radiative parameters, CIE co-ordinates, quantum efficiency and confocal images it was observed that glass B (0.5 mol%) is a potential candidate for developing w-LEDs and lasers.

Keywords: energy transfer, glasses, J-O parameters, photoluminescence

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Authors: Serpa A. M., Gómez Hoyos C., Velásquez-Cock J. A., Ruiz L. F., Vélez Acosta L. M., Gañan P., Zuluaga R.

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Turmeric (Curcuma Longa L) is an Indian rhizome known for its biological properties, derived from its active compounds such as curcuminoids. Curcumin, the main polyphenol in turmeric, only represents around 3.5% of the dehydrated rhizome and extraction yields between 41 and 90% have been reported. Therefore, for every 1000 tons of turmeric powder used for the extraction of curcumin, around 970 tons of residues are generated. The present study evaluates the effect of different mechanical treatments (waring blender, grinder and high-pressure homogenization) on the physical and chemical properties of turmeric, as an alternative for the transformation of the entire rhizome. Suspensions of turmeric (10, 20 y 30%) were processed by waring blender during 3 min at 12000 rpm, while the samples treated by grinder were processed evaluating two different Gaps (-1 and -1,5). Finally, the process by high-pressure homogenization, was carried out at 500 bar. According to the results, the luminosity of the samples increases with the severity of the mechanical treatment, due to the stabilization of the color associated with the inactivation of the oxidative enzymes. Additionally, according to the microstructure of the samples, the process by grinder (Gap -1,5) and by high-pressure homogenization allowed the largest size reduction, reaching sizes up to 3 m (measured by optical microscopy). This processes disrupts the cells and breaks their fragments into small suspended particles. The infrared spectra obtained from the samples using an attenuated total reflectance accessory indicates changes in the 800-1200 cm⁻¹ region, related mainly to changes in the starch structure. Finally, the thermogravimetric analysis shows the presence of starch, curcumin and some minerals in the suspensions.

Keywords: characterization, mechanical treatments, suspensions, turmeric rhizome

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Authors: Hugo Sampaio Libero, Max de Castro Magalhaes

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The perception of sound radiated from a building floor is greatly influenced by the rooms in which it is immersed and by the position of both listener and source. The main question that remains unanswered is related to the influence of the source position on the sound power radiated by a complex wall-floor system in buildings. This research is concerned with the investigation of vibration transmission across walls and floors in buildings. It is primarily based on the determination of vibration reduction index via experimental tests. Knowledge of this parameter may help in predicting noise and vibration propagation in building components. First, the physical mechanisms involving vibration transmission across structural junctions are described. An experimental setup is performed to aid this investigation. The experimental tests have shown that the vibration generation in the walls and floors is directed related to their size and boundary conditions. It is also shown that the vibration source position can affect the overall vibration spectrum significantly. Second, the characteristics of the noise spectra inside the rooms due to an impact source (tapping machine) are also presented. Conclusions are drawn for the general trend of vibration and noise spectrum of the structural components and rooms, respectively. In summary, the aim of this paper is to investigate the vibro-acoustical behavior of building floors and walls under floor impact excitation. The impact excitation was at distinct positions on the slab. The analysis has highlighted the main physical characteristics of the vibration transmission mechanism.

Keywords: vibration transmission, vibration reduction index, impact excitation, experimental tests

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Authors: Iwan Cony Setiadi, Aulia M. T. Nasution

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The multispectral imaging (MSI) technique has been used for skin analysis, especially for distant mapping of in-vivo skin chromophores by analyzing spectral data at each reflected image pixel. For ergonomic purpose, our multispectral imaging system is decomposed in two parts: a light source compartment based on LED with 11 different wavelenghts and a monochromatic 8-Bit CCD camera with C-Mount Objective Lens. The software based on GUI MATLAB to control the system was also developed. Our system provides 11 monoband images and is coupled with a software reconstructing hyperspectral cubes from these multispectral images. In this paper, we proposed a new method to build a hyperspectral reflectance cube based on artificial neural network algorithm. After preliminary corrections, a neural network is trained using the 32 natural color from X-Rite Color Checker Passport. The learning procedure involves acquisition, by a spectrophotometer. This neural network is then used to retrieve a megapixel multispectral cube between 380 and 880 nm with a 5 nm resolution from a low-spectral-resolution multispectral acquisition. As hyperspectral cubes contain spectra for each pixel; comparison should be done between the theoretical values from the spectrophotometer and the reconstructed spectrum. To evaluate the performance of reconstruction, we used the Goodness of Fit Coefficient (GFC) and Root Mean Squared Error (RMSE). To validate reconstruction, the set of 8 colour patches reconstructed by our MSI system and the one recorded by the spectrophotometer were compared. The average GFC was 0.9990 (standard deviation = 0.0010) and the average RMSE is 0.2167 (standard deviation = 0.064).

Keywords: multispectral imaging, reflectance cube, spectral reconstruction, artificial neural network

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Authors: Marta Błażkiewicz-Mazurek, Adam Konefał

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The project can be divided into three main parts: i. modeling the Cf-252 neutron source and conducting an experiment to verify the correctness of the obtained results, ii. design of the BNCT system infrastructure, iii. analysis of the results from the logical detector. Modeling of the Cf-252 source included designing the shape and size of the source as well as the energy and spatial distribution of emitted neutrons. Two options were considered: a point source and a cylindrical spatial source. The energy distribution corresponded to various spectra taken from specialized literature. Directionally isotropic neutron emission was simulated. The simulation results were compared with experimental values determined using the activation detector method using indium foils and cadmium shields. The relative fluence rate of thermal and resonance neutrons was compared in the chosen places in the vicinity of the source. The second part of the project related to the modeling of the BNCT infrastructure consisted of developing a simulation program taking into account all the essential components of this system. Materials with moderating, absorbing, and backscattering properties of neutrons were adopted into the project. Additionally, a gamma radiation filter was introduced into the beam output system. The analysis of the simulation results obtained using a logical detector located at the beam exit from the BNCT infrastructure included neutron energy and their spatial distribution. Optimization of the system involved changing the size and materials of the system to obtain a suitable collimated beam of thermal neutrons.

Keywords: BNCT, Monte Carlo, neutrons, simulation, modeling

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Authors: S. B. Bhandare, K. S. Laddha

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Podphyllum hexandrum belonging to family berberidaceae has gained attention in phytochemical and pharmacological research as it shows excellent anticancer activity and has been used in treatment of skin diseases, sunburns and radioprotection. Chemically it contains lignans and flavonoids such as kaempferol, quercetin and their glycosides. Objective: To isolate and identify Kaempferol and Quercetin from Podophyllum rhizome. Method: The powdered rhizome of Podophyllum hexandrum was subjected to soxhlet extraction with methanol. This methanolic extract is used to obtain podophyllin. Podohyllin was extracted with ethyl acetate and this extract was then concentrated and subjected to column chromatography to obtain purified kaempferol and quercetin. Result: Isolated kaempferol, quercetin were light yellow and dark yellow in colour respectively. TLC of the isolated compounds was performed using chloroform: methanol (9:1) which showed single band on silica plate at Rf 0.6 and 0.4 for kaempferol and quercetin. UV spectrometric studies showed UV maxima (methanol) at 259, 360 nm and 260, 370 nm which are identical with standard kaempferol and quercetin respectively. Both IR spectra exhibited prominent absorption bands for free phenolic OH at 3277 and 3296.2 cm-1 and for conjugated C=O at 1597 and 1659.7 cm-1 respectively. The mass spectrum of kaempferol and quercetin showed (M+1) peak at m/z 287 and 303.09 respectively. 1H NMR analysis of both isolated compounds exhibited typical four-peak pattern of two doublets at δ 6.86 and δ 8.01 which was assigned to H-3’,5’ and H-2’,6’ respectively. Absence of signals less than δ 6.81 in the 1H NMR spectrum supported the aromatic nature of compound. Kaempferol and Quercetin showed 98.1% and 97% purity by HPLC at UV 370 nm. Conclusion: Easy and simple method for isolation of Kaempferol and Quercetin was developed and their structures were confirmed by UV, IR, NMR and mass studies. Method has shown good reproducibility, yield and purity.

Keywords: flavonoids, kaempferol, podophyllum rhizome, quercetin

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Authors: Jen-Taut Yeh, Yuan-jing Hou, Li Cheng, Ya Zhou Wang, Zhi Yu Zhang

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Tensile retention properties of bacterial cellulose (BC) reinforced thermoplastic starch (TPS) resins were successfully improved by reacting with glutaraldehyde (GA) in their gelatinization processes. Small amounts of poly (lactic acid) (PLA) were blended with GA modified TPS resins to improve their processability. As evidenced by the newly developed ether (-C-O-C-) stretching bands on FT-IR spectra of TPS100BC0.02GAx series specimens, hydroxyl groups of TPS100BC0.02 resins were successfully reacted with the aldehyde groups of GA molecules during their modification processes. The retention values of tensile strengths (σf) of TPS100BC0.02GAx and (TPS100BC0.02GAx)75PLA25 specimens improved significantly and reached a maximal value as GA contents approached an optimal value at 0.5 part per hundred parts of TPS resin (PHR). By addition of 0.5 PHR GA in biocomposite specimens, the initial tensile strength and elongation at break values of (TPS100BC0.02GA0.5)75PLA25 specimen improved to 24.6 MPa and 5.6%, respectively, which were slightly improved than those of (TPS100BC0.02)75PLA25 specimen. However, the retention values of tensile strengths of (TPS100BC0.02GA0.5)75PLA25 specimen reached around 82.5%, after placing the specimen under 20oC/50% relative humidity for 56 days, which were significantly better than those of the (TPS100BC0.02)75PLA25 specimen. In order to understand these interesting tensile retention properties found for (TPS100BC0.02GAx)75PLA25 specimens. Thermal analyses of initial and aged TPS100BC0.02, TPS100BC0.02GAx and (TPS100BC0.02GAx)75PLA25 specimens were also performed in this investigation. Possible reasons accounting for the significantly improved tensile retention properties of TPS100BC0.02GAx and (TPS100BC0.02GAx)75PLA25 specimens are proposed.

Keywords: biocomposite, strength retention, thermoplastic starch, tensile retention

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Authors: Malte Schilling, Mahmoud M. Rabah, Sven Liebisch

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Wave run-up and overtopping are the relevant parameters for the dimensioning of the crest height of dikes. Various experimental as well as numerical studies have investigated these parameters under different boundary conditions (e.g. wave conditions, structure type). Particularly for the dike design in Europe, a common approach is formulated where wave and structure properties are parameterized. However, this approach assumes equal run-up heights and overtopping discharges along the longitudinal axis. However, convex dikes have a heterogeneous crest by definition. Hence, local differences in a convex dike line are expected to cause wave-structure interactions different to a straight dike. This study aims to assess both run-up and overtopping at convexly curved dikes. To cast light on the relevance of curved dikes for the design approach mentioned above, physical model tests were conducted in a 3D wave basin of the Ludwig-Franzius-Institute Hannover. A dike of a slope of 1:6 (height over length) was tested under both regular waves and TMA wave spectra. Significant wave heights ranged from 7 to 10 cm and peak periods from 1.06 to 1.79 s. Both run-up and overtopping was assessed behind the curved and straight sections of the dike. Both measurements were compared to a dike with a straight line. It was observed that convex curvatures in the longitudinal dike line cause a redirection of incident waves leading to a concentration around the center point. Measurements prove that both run-up heights and overtopping rates are higher than on the straight dike. It can be concluded that deviations from a straight longitudinal dike line have an impact on design parameters and imply uncertainties within the design approach in force. Therefore, it is recommended to consider these influencing factors for such cases.

Keywords: convex dike, longitudinal curvature, overtopping, run-up

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Authors: N. Prabavathy, R. Balasundaraprabhu, S. Shalini, Dhayalan Velauthapillai, S. Prasanna, N. Muthukumarasamy

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Dye sensitized solar cell (DSSC) has become a significant research area due to their fundamental and scientific importance in the area of energy conversion. Synthetic dyes as sensitizer in DSSC are efficient and durable but they are costlier, toxic and have the tendency to degrade. Natural sensitizers contain plant pigments such as anthocyanin, carotenoid, flavonoid, and chlorophyll which promote light absorption as well as injection of charges to the conduction band of TiO2 through the sensitizer. But, the efficiency of natural dyes is not up to the mark mainly due to instability of the pigment such as anthocyanin. The stability issues in vitro are mainly due to the effect of solvents on extraction of anthocyanins and their respective pH. Taking this factor into consideration, in the present work, the anthocyanins were extracted from the flower Caesalpinia pulcherrima (C. pulcherrimma) with various solvents and their respective stability and pH values are discussed. The usage of citric acid as solvent to extract anthocyanin has shown good stability than other solvents. It also helps in enhancing the sensitization properties of anthocyanins with Titanium dioxide (TiO2) nanorods. The IPCE spectra show higher photovoltaic performance for dye sensitized TiO2nanorods using citric acid as solvent. The natural DSSC using citric acid as solvent shows a higher efficiency compared to other solvents. Hence citric acid performs to be a safe solvent for natural DSSC in boosting the photovoltaic performance and maintaining the stability of anthocyanins.

Keywords: Caesalpinia pulcherrima, citric acid, dye sensitized solar cells, TiO₂ nanorods

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Authors: Mehrnaz Mostafavi

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The current research aims to explore a method for creating nano-ring structures through chemical reduction. By employing a direct reduction process at a controlled, slow pace, and concurrently introducing specific reduction agents, the goal is to fabricate these unique nano-ring formations. The deliberate slow reduction of nanoparticles within this process helps prevent spatial hindrances caused by the reduction agents. The timing of the reduction of metal atoms, facilitated by these agents, emerges as a crucial factor influencing the creation of nano-ring structures. In investigation involves a chemical approach utilizing bovine serum albumin and human serum albumin as organic reducing agents to produce gold nano-rings. The controlled reduction of metal atoms at a slow pace and under specific pH conditions plays a pivotal role in the successful fabrication of these nanostructures. Optical spectroscopic analyses revealed distinctive plasmonic behavior in both visible and infrared spectra, owing to the collective movement of electrons along the inner and outer walls of the gold nano-rings. Importantly, these ring-shaped nanoparticles exhibit customizable plasmon resonances in the near-infrared spectrum, a characteristic absent in solid particles of similar sizes. This unique attribute makes the generated samples valuable for applications in Nanomedicine and Nanobiotechnology, leveraging the distinct optical properties of these nanostructures.

Keywords: nano-ring structure, nano-particles, reductant agents, plasmon resonace

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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: Supannika Klangphukhiew, Roongnapa Srichana, Rina Patramanon

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Cortisol has been used as a well-known commercial stress biomarker. A homeostasis response to psychological stress is indicated by an increased level of cortisol produced in hypothalamus-pituitary-adrenal (HPA) axis. Chronic psychological stress contributing to the high level of cortisol relates to several health problems. In this study, the cortisol biosensor was fabricated that mimicked the natural receptors. The artificial antibodies were prepared using molecular imprinted polymer technique that can imitate the performance of natural anti-cortisol antibody with high stability. Cortisol-molecular imprinted polymer (cortisol-MIP) was obtained using the multi-step swelling and polymerization protocol with cortisol as a target molecule combining methacrylic acid:acrylamide (2:1) with bisacryloyl-1,2-dihydroxy-1,2-ethylenediamine and ethylenedioxy-N-methylamphetamine as cross-linkers. Cortisol-MIP was integrated to the sensor. It was coated on the disposable screen-printed carbon electrode (SPCE) for portable electrochemical analysis. The physical properties of Cortisol-MIP were characterized by means of electron microscope techniques. The binding characteristics were evaluated via covalent patterns changing in FTIR spectra which were related to voltammetry response. The performance of cortisol-MIP modified SPCE was investigated in terms of detection range, high selectivity with a detection limit of 1.28 ng/ml. The disposable cortisol biosensor represented an application of MIP technique to recognize steroids according to their structures with feasibility and cost-effectiveness that can be developed to use in point-of-care.

Keywords: stress biomarker, cortisol, molecular imprinted polymer, screen-printed carbon electrode

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Authors: Florin G. Borcan, Ramona C. Albulescu, Adela Chirita-Emandi

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pH-responsive drug delivery systems are gaining more importance because these systems deliver the drug at a specific time in regards to pathophysiological necessity, resulting in improved patient therapeutic efficacy and compliance. Polyurethane materials are well-known for industrial applications (elastomers and foams used in different insulations and automotive), but they are versatile biocompatible materials with many applications in medicine, as artificial skin for the premature neonate, membrane in the hybrid artificial pancreas, prosthetic heart valves, etc. This study aimed to obtain the physico-chemical characterization of a drug delivery system based on polyurethane microparticles. The synthesis is based on a polyaddition reaction between an aqueous phase (mixture of polyethylene-glycol M=200, 1,4-butanediol and Tween® 20) and an organic phase (lysin-diisocyanate in acetone) combined with simultaneous emulsification. Different active agents (omeprazole, amoxicillin, metoclopramide) were used to verify the release profile of the macromolecular particles in different pH mediums. Zetasizer measurements were performed using an instrument based on two modules: a Vasco size analyzer and a Wallis Zeta potential analyzer (Cordouan Technol., France) in samples that were kept in various solutions with different pH and the maximum absorbance in UV-Vis spectra were collected on a UVi Line 9,400 Spectrophotometer (SI Analytics, Germany). The results of this investigation have revealed that these particles are proper for a prolonged release in gastric medium where they can assure an almost constant concentration of the active agents for 1-2 weeks, while they can be disassembled faster in a medium with neutral pHs, such as the intestinal fluid.

Keywords: lysin-diisocyanate, nanostructures, polyurethane, Zetasizer

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Authors: J. Mrazek, R. Skala, S. Bysakh, Ivan Kasik

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Lanthanide-doped yttrium titanium oxides, which crystallize in a pyrochlore structure with general formula (RExY1-x)2Ti2O7 (RE=rare earth element), have been extensively investigated in recent years for their interesting physical and chemical properties. Despite that the pure pyrochlore structure does not present luminescence ability, the presence of yttrium ions in the pyrochlore structure significantly improves the luminescence properties of the RE. Moreover, the luminescence properties of pyrochlores strongly depend on the size of formed nanocrystals. In this contribution, we present a versatile sol-gel synthesis of nanocrystalline EuYTi2O7pyrochlore. The nanocrystalline powders and thin films were prepared by the condensation of titanium(IV)butoxide with europium(III) chloride followed by the calcination. The introduced method leads to the formation of the highly-homogenous nanocrystalline EuYTi2O7 with tailored grain size ranging from 20 nm to 200 nm. The morphology and the structure of the formed nanocrystals are linked to the luminescence properties of Eu3+ ions incorporated into the pyrochlore lattice. The results of XRD and HRTEM analysis show that the Eu3+ and Y3+ ions are regularly distributed inside the lattice. The lifetime of Eu3+ ions in calcinated powders is regularly decreasing from 140 us to 68 us and the refractive index of prepared thin films regularly increases from 2.0 to 2.45 according to the calcination temperature. The shape of the luminescence spectra and the decrease of the lifetime correspond with the crystallinity of prepared powders. The results present fundamental information about the effect of the size of the nanocrystals to their luminescence properties. The promising application of prepared nanocrystals in the field of lasers and planar optical amplifiers is widely discussed in the contribution.

Keywords: europium, luminescence, nanocrystals, sol-gel

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Authors: R. Khenata, T. Djied, R. Ahmed, H. Baltache, S. Bin-Omran, A. Bouhemadou

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We predict structural, phase transition as well as opto-electronic properties of the filled-tetrahedral (Nowotny-Juza) NaZnAs compound in this study. Calculations are carried out by employing the full potential (FP) linearized augmented plane wave (LAPW) plus local orbitals (lo) scheme developed within the structure of density functional theory (DFT). Exchange-correlation energy/potential (EXC/VXC) functional is treated using Perdew-Burke and Ernzerhof (PBE) parameterization for generalized gradient approximation (GGA). In addition to Trans-Blaha (TB) modified Becke-Johnson (mBJ) potential is incorporated to get better precision for optoelectronic properties. Geometry optimization is carried out to obtain the reliable results of the total energy as well as other structural parameters for each phase of NaZnAs compound. Order of the structural transitions as a function of pressure is found as: Cu2Sb type → β → α phase in our study. Our calculated electronic energy band structures for all structural phases at the level of PBE-GGA as well as mBJ potential point out; NaZnAs compound is a direct (Γ–Γ) band gap semiconductor material. However, as compared to PBE-GGA, mBJ potential approximation reproduces higher values of fundamental band gap. Regarding the optical properties, calculations of real and imaginary parts of the dielectric function, refractive index, reflectivity coefficient, absorption coefficient and energy loss-function spectra are performed over a photon energy ranging from 0.0 to 30.0 eV by polarizing incident radiation in parallel to both [100] and [001] crystalline directions.

Keywords: NaZnAs, FP-LAPW+lo, structural properties, phase transition, electronic band-structure, optical properties

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Authors: George Abu-Aqil, Leah Tsror, Elad Shufan, Shaul Mordechai, Mahmoud Huleihel, Ahmad Salman

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Pectobacterium and Dickeya spp which negatively affect a wide range of crops are the main causes of the aggressive diseases of agricultural crops. These aggressive diseases are responsible for a huge economic loss in agriculture including a severe decrease in the quality of the stored vegetables and fruits. Therefore, it is important to detect these pathogenic bacteria at their early stages of infection to control their spread and consequently reduce the economic losses. In addition, early detection is vital for producing non-infected propagative material for future generations. The currently used molecular techniques for the identification of these bacteria at the strain level are expensive and laborious. Other techniques require a long time of ~48 h for detection. Thus, there is a clear need for rapid, non-expensive, accurate and reliable techniques for early detection of these bacteria. In this study, infrared spectroscopy, which is a well-known technique with all its features, was used for rapid detection of Pectobacterium and Dickeya spp. at the strain level. The bacteria were isolated from potato plants and tubers with soft rot symptoms and measured by infrared spectroscopy. The obtained spectra were analyzed using different machine learning algorithms. The performances of our approach for taxonomic classification among the bacterial samples were evaluated in terms of success rates. The success rates for the correct classification of the genus, species and strain levels were ~100%, 95.2% and 92.6% respectively.

Keywords: soft rot enterobacteriaceae (SRE), pectobacterium, dickeya, plant infections, potato, solanum tuberosum, infrared spectroscopy, machine learning

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Authors: Rasha Hosny, Ahmed Zahran, Mahmoud Ramzi, Fatma Mahmoud Abdelhafiz, Ammona S. Mohamed, Mahmoud Fathy Mubarak

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Ionic liquids' ability to be tuned and stability under challenging environmental conditions are their significant features in enhanced oil recovery. In this study, two amino acid ionic liquids (AAILs) were prepared from quaternized hyperbranched polyamidoamine PAMAM (G0.5 C12) and amino acids (Cysteine and Lysine). The chemical structures of the prepared AAILs were verified by using FTIR and 1H-NMR spectra. These AAILs were tested for solubility, thermal stability, and surface activity in the presence of Egyptian medium crude oils under different PVT parameters after being diluted in several brine solutions of various salt compositions at 10% (w/w) salinity. The measurements reveal that the produced AAILs have good solubility and thermal stability. The effect of different concentrations of AAILs (0.1-5%) and salinity (20000-70000 ppm) on Interfacial tension (IFT) were studied. To test the efficacy of (AAILs) for a CEOR, numerous flooding experiments were carried out in samples of sandstone rock. Rock wettability is important for sandstone rocks, so conduct wettability alteration by contact angle (CA) of (30-55) and IFT of (7-13). The additional oil recovery was largely influenced by ionic liquid concentration, which may be changed by dilution with the formation and injected brines. This research has demonstrated that EOR techniques led to a recovery wt. (22-45%).

Keywords: amino acid ionic liquids, surface activity, critical micelle concentration, interfacial tension, contact angle, chemical enhanced oil recovery, wettability

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Authors: Manal Suleiman, George Abu-Aqil, Uraib Sharaha, Klaris Riesenberg, Itshak Lapidot, Ahmad Salman, Mahmoud Huleihel

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Klebsiella pneumoniae is one of the most aggressive multidrug-resistant bacteria associated with human infections resulting in high mortality and morbidity. Thus, for an effective treatment, it is important to diagnose both the species of infecting bacteria and their susceptibility to antibiotics. Current used methods for diagnosing the bacterial susceptibility to antibiotics are time-consuming (about 24h following the first culture). Thus, there is a clear need for rapid methods to determine the bacterial susceptibility to antibiotics. Infrared spectroscopy is a well-known method that is known as sensitive and simple which is able to detect minor biomolecular changes in biological samples associated with developing abnormalities. The main goal of this study is to evaluate the potential of infrared spectroscopy in tandem with Random Forest and XGBoost machine learning algorithms to diagnose the susceptibility of Klebsiella pneumoniae to antibiotics within approximately 20 minutes following the first culture. In this study, 1190 Klebsiella pneumoniae isolates were obtained from different patients with urinary tract infections. The isolates were measured by the infrared spectrometer, and the spectra were analyzed by machine learning algorithms Random Forest and XGBoost to determine their susceptibility regarding nine specific antibiotics. Our results confirm that it was possible to classify the isolates into sensitive and resistant to specific antibiotics with a success rate range of 80%-85% for the different tested antibiotics. These results prove the promising potential of infrared spectroscopy as a powerful diagnostic method for determining the Klebsiella pneumoniae susceptibility to antibiotics.

Keywords: urinary tract infection (UTI), Klebsiella pneumoniae, bacterial susceptibility, infrared spectroscopy, machine learning

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Authors: Khadijat Ayanpeju Abdulsalam, Bolanle Mary Olawoye, Paul Babatunde Ayoola

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The potential of Baobab leaves is understudied and not yet fully documented. The purpose of this work is to highlight the important nutritional value and practical qualities of baobab leaves. In this research, proximate analysis was studied to determine the macronutrient quantitative analysis in baobab leaves. Studies were also conducted on other characteristics, such as moisture content, which is significant to the food business since it affects food quality, preservation, and resistance to deterioration. Dietary fiber, which was also studied, has important health benefits, such as lowering blood cholesterol levels by lowering low-density lipoprotein or "bad" cholesterol. It functions as an anti-obesity and anti-diabetic agent, lowering the likelihood of haemorrhoids developing. Additionally, increasing face bulk and short-chain fatty acid synthesis improves gastrointestinal health and overall wellness. Baobab leaves had a moisture content of 6.4%, fat of 16.1%, ash of 3.2%, protein of 18.7%, carbohydrate 57.2% and crude fiber of 4.1%. The minerals determined in the sample of baobab leaves are Ca, Fe, Mg, K, Na, P, and Zn with Potassium (347.6±0.70) as the most abundant mineral while Zn (9.31±0.60) is the least abundant. The functional properties studied include pH, gelation temperature, bulk density, water absorption capacity, oil absorption capacity, foaming property, emulsifying property, and stability and swelling capacity, which are 8.72, 29, 0.39, 138, 98.20, 0.80, 72.80, and 73.50 respectively. The Fourier Transform InfraRed absorption spectra show bands like C=O, C-Cl and N-H. Baobab leaves are edible, nutritious, and non-toxic, as the mineral contents are within the required range.

Keywords: dietary fibre, proximate analysis, macronutrients, minerals, baobab leaves, frequency range

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Authors: Maryam Ghamsari, Mitchell Nye-Wood, Kelvin Wang, Angela Juhasz, Michelle Colgrave, Don Otter, Jun Lu, Nazimah Hamid, Thao T. Le

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Bee venom, a complex mixture of peptides, proteins, enzymes, and other bioactive compounds, has been widely studied for its therapeutic application. This study investigated the proteins present in New Zealand (NZ) honeybee venom (BV) using bottom-up proteomics. Two sample digestion techniques, in-solution digestion and filter-aided sample preparation (FASP), were employed to obtain the optimal method for protein digestion. Sequential Window Acquisition of All Theoretical Mass Spectra (SWATH–MS) analysis was conducted to quantify the protein compositions of NZ BV and investigate variations in collection years. Our results revealed high protein content (158.12 µg/mL), with the FASP method yielding a larger number of identified proteins (125) than in-solution digestion (95). SWATH–MS indicated melittin and phospholipase A2 as the most abundant proteins. Significant variations in protein compositions across samples from different years (2018, 2019, 2021) were observed, with implications for venom's bioactivity. In vitro testing demonstrated immunomodulatory and antioxidant activities, with a viable range for cell growth established at 1.5-5 µg/mL. The study underscores the value of proteomic tools in characterizing bioactive compounds in bee venom, paving the way for deeper exploration into their therapeutic potentials. Further research is needed to fractionate the venom and elucidate the mechanisms of action for the identified bioactive components.

Keywords: honeybee venom, proteomics, bioactivity, fractionation, swath-ms, melittin, phospholipase a2, new zealand, immunomodulatory, antioxidant

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Authors: Abbas Jafarizad, Duygu Ekinci

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In this work targeted drug delivery is proposed to decrease adverse effect of drugs with concomitant reduces in consumption and treatment outgoings. Nanoparticles (NPs) can be prepared from a variety of materials such as lipid, biodegradable polymer that prevent the drugs cytotoxicity in healthy cells, etc. One of the most important drugs used in chemotherapy is mitoxantrone (MTX) which prevents cell proliferation by inhibition of topoisomerase II and DNA repair; however, it is not selective and has some serious side effects. In this study, mentioned aim is achieved by using several nanocarriers like magnetite (Fe3O4) and their composites with magnetic graphene oxide (Fe3O4@GO). Also, cytotoxic potential of Fe3O4, Fe3O4-MTX, and Fe3O4@GO-MTX nanocomposite were evaluated on mesenchymal stem cells (MSCs). In this study, we reported the synthesis of monodisperse Fe3O4 NPs and Fe3O4@GO nanocomposite and their structures were investigated by using field emission scanning electron microscope (FESEM), Fourier transform infrared (FTIR) spectra, atomic force microscopy (AFM), Brauneur Emmet Teller (BET) isotherm and contact angle studies. Moreover, we used 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide (MTT) assay to evaluate cytotoxic effects of MTX, Fe3O4 NPs, Fe3O4-MTX and Fe3O4@GO-MTX nanocomposite on MSCs. The in-vitro MTT results indicated that all concentrations of MTX and Fe3O4@GO-MTX nanocomposites showed cytotoxic effects while all concentrations of Fe3O4 NPs and Fe3O4-MTX NPs did not show any cytotoxic effect on stem cells. The results from this study indicated that using Fe3O4 NPs as anticancer drug delivery systems could be a trustworthy method for cancer treatment. But for reaching excellent and accurate results, further investigation is necessary.

Keywords: mitoxantrone, magnetite, magnetic graphene oxide, MTT assay, mesenchymal stem cells

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Authors: Saeed Asiri, Yousuf Z. AL-Zahrani

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A new class of support structures, called periodic structures, is introduced in this paper as a viable means for isolating the vibration transmitted from the sea waves to offshore platform structures through its legs. A passive approach to reduce transmitted vibration generated by waves is presented. The approach utilizes the property of periodic structural components that creates stop and pass bands. The stop band regions can be tailored to correspond to regions of the frequency spectra that contain harmonics of the wave frequency, attenuating the response in those regions. A periodic structural component is comprised of a repeating array of cells, which are themselves an assembly of elements. The elements may have differing material properties as well as geometric variations. For the purpose of this research, only geometric and material variations are considered and each cell is assumed to be identical. A periodic leg is designed in order to reduce transmitted vibration of sea waves. The effectiveness of the periodicity on the vibration levels of platform will be demonstrated theoretically. The theory governing the operation of this class of periodic structures is introduced using the transfer matrix method. The unique filtering characteristics of periodic structures are demonstrated as functions of their design parameters for structures with geometrical and material discontinuities; and determine the propagation factor by using the spectral finite element analysis and the effectiveness of design on the leg structure by changing the ratio of step length and area interface between the materials is demonstrated in order to find the propagation factor and frequency response.

Keywords: vibrations, periodic structures, offshore, platforms, transfer matrix method

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Authors: Nicoleta Simona Vedeanu, Rares Stiufiuc, Dana Alina Magdas

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A detailed knowledge of the teeth structure is mandatory to understand and explain the defects and the dental pathology, but especially to take a correct decision regarding dental prophylaxis and treatment. The present work is an alternative study to the traditional investigation methods used in dentistry, a study based on the use of modern, sensitive physical methods to investigate human enamel and dentin. For the present study, several teeth collected from patients of different ages were used for structural and dietary investigation. The samples were investigated by Raman spectroscopy for the molecular structure analysis of dentin and enamel, atomic force microscopy (AFM) to view the dental topography at the micrometric size and mass spectrometry for isotopic ratios as a fingerprint of patients’ personal diet. The obtained Raman spectra and their interpretation are in good correlation with the literature and may give medical information by comparing affected dental structures with healthy ones. AFM technique gave us the possibility to study in details the dentin and enamel surface to collect information about dental hardness or dental structural changes. δ¹³C values obtained for the studied samples can be classified in C4 category specific to young people and children diet (sweets, cereals, juices, pastry). The methods used in this attempt furnished important information about dentin and enamel structure and dietary habits and each of the three proposed methods can be extended at a larger level in the study of the teeth structure.

Keywords: AFM, dentine, enamel, Raman spectroscopy

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Authors: Roman Medvedev, Andrey Yakshin, Konstantin Nikolaev, Sergey Yakunin, Fred Bijkerk

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Multilayer structures are used as spectroscopic elements in fluorescence analysis. These serve the purpose of analyzing soft x-ray emission spectra of materials upon excitation by x-rays or electrons. The analysis then allows quantitative determination of the x-ray emitting elements in the materials. Shorter wavelength range for this application, below 2.5nm, can be covered by using short period multilayers, with a period of 2.5 nm and lower. Thus the detrimental effect on the reflectivity of morphological roughness between materials of the multilayers becomes increasingly pronounced. Ion beam polishing was previously shown to be effective in reducing roughness in some multilayer systems with Si. In this work, we explored W/Si multilayers with the period of 2.5 nm. Si layers were polishing by Ar ions, employing low energy ions, 100 and 80 eV, with the etched Si thickness being in the range 0.1 to 0.5 nm. CuK X-ray diffuse scattering measurements revealed a significant reduction in the diffused scattering in the polished multilayers. However, Grazing Incidence CuK X-ray showed only a marginal reduction of the overall roughness of the systems. Still, measurements of the structures with Grazing Incidence Small Angle X-ray scattering indicated that the vertical correlation length of roughness was strongly reduced in the polished multilayers. These results together suggest that polishing results in the reduction of the vertical propagation of roughness from layer to layer, while only slightly affecting the overall roughness. This phenomenon can be explained by ion-induced surface roughening inherently present in the ion polishing methods. Alternatively, ion-induced densification of thin Si films should also be considered. Finally, the reflectivity of 40% at 0.84 nm at grazing incidence of 9 degrees has been obtained in this work for W/Si multilayers. Analysis of the obtained results is expected to lead to further progress in reflectance.

Keywords: interface roughness, ion polishing, multilayer structures, W/Si

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Authors: Rabia Ashfaq, Saeed Iqbal, Atiq ur Rehman, Irfanullah Khan

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An extensive series of radiopharmaceuticals have been explored in order to discover a better brain tumour diagnostic agent. Tc99m labelling with cysteine and its derivatives in liposomes shows effective tagging of about 70% to 80 %. Due to microscopic size it successfully crossed the brain barrier in 2 minutes which gradually decreases in 5 to 15 minutes. HMPAO labelled with Tc99m is another important radiopharmaceutical used to study brain perfusion but it comes with a flaw that it’s only functional during epilepsy. 1, 1 ECD is purely used in Tc99m ECD formulation; because it not only tends to cross the blood brain barrier but it can be metabolized which can be easily entrapped in human brain. Radio labelling of Cysteine with Tc99m at room temperature was performed which yielded no good results. Hence cysteine derivatives with salicylaldehyde were prepared that produced about 75 % yield for ligand. In order to perform it’s radio labelling a suitable solvent DMSO was selected and physical parameters were performed. Elemental analyser produced remarkably similar results for ligand as reported in literature. IR spectra of Ligand in DMSO concluded in the absence of SH stretch and presence of N-H vibration. Thermal analysis of the ligand further suggested its decomposition pattern with no distinct curve for a melting point. Radio labelling of ligand was performed which produced excellent results giving up to 88% labelling at pH 5.0. Clinical trials using Rabbit were performed after validating the products reproducibility. The radiopharmaceutical prepared was injected into the rabbit. Dynamic as well as static study was performed under the SPECT. It showed considerable uptake in the kidneys and liver considering it suitable for the Hypatobilliary study.

Keywords: marcapto compounds, 99mTc - radiolabeling, salicylaldicysteine, thiozolidine

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Authors: Dhivya Arumugam, Kaliyappan Thananjeyan

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The monomer of (3-((4-(methacryloyloxy)phenylimino)methyl)-2-hydroxybenzoic acid) schiff base polymer was prepared by reacting methacryloyl chloride with imine compound derived from 3-formylsalisylic acid and 4- aminophenol. The monomer was polymerized in DMF at 70oC using benzoyl peroxide as free radical initiator. Polymer metal complex was obtained in DMF solution of polymer with aqueous solution of metal ions. The polymer and the polymer metal complex were characterized by elemental analysis and spectral studies. The elemental analysis data suggest that the metal to ligand ratio is 1:1 and hence, it acts as a binucleating compartmental ligand. The IR spectral data of these complexes suggest that the metals are coordinated through nitrogen of the imine group, the oxygen of carboxylate ion and the oxygen of the phenolic –OH group which also acts as the bridging ligand. The electronic spectra and magnetic moments of the polychelates shows that octahedral and square planar structure for Ni(II) and Cu(II) complexes respectively. X-ray diffraction studies revealed that polychelates are highly crystalline. The thermal and electrical properties, catalytic activity, structure property relationships are discussed. Further the synthesized polymer was used for metal uptake studies from waste water, which is one of the effective waste water treatment strategies. And also, the polymers and polychelates were investigated for antimicrobial activity with various microorganisms by using agar well diffusion method and the results have been discussed.

Keywords: acyclic compartmental ligands, binucleating ligand, 3-formylsalicylic acid, free radical polymerization, polluting ions, polychelate

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Authors: L. Mentar, O. Baka, M. R. Khelladi, A. Azizi

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Zinc oxide (ZnO), as a transparent semiconductor with a wide band gap of 3.4 eV and a large exciton binding energy of 60 meV at room temperature, is one of the most promising materials for a wide range of modern applications. With the development of film growth technologies and intense recent interest in nanotechnology, several varieties of ZnO nanostructured materials have been synthesized almost exclusively by thermal evaporation methods, particularly chemical vapor deposition (CVD), which generally require a high growth temperature above 550 °C. In contrast, wet chemistry techniques such as hydrothermal synthesis and electro-deposition are promising alternatives to synthesize ZnO nanostructures, especially at a significantly lower temperature (below 200°C). In this study, the electro-deposition method was used to produce zinc oxide (ZnO) nanostructures on fluorine-doped tin oxide (FTO)-coated conducting glass substrate from chloride bath. We present the influence of KCl concentrations on the electro-deposition process, morphological, structural and optical properties of ZnO nanostructures. The potentials of electro-deposition of ZnO were determined using the cyclic voltammetry. From the Mott-Schottky measurements, the flat-band potential and the donor density for the ZnO nanostructure are determined. Field emission scanning electron microscopy (FESEM) images showed different sizes and morphologies of the nanostructures which depends on the concentrations of Cl-. Very netted hexagonal grains are observed for the nanostructures deposited at 0.1M of KCl. X-ray diffraction (XRD) study confirms the Wurtzite phase of the ZnO nanostructures with a preferred oriented along (002) plane normal to the substrate surface. UV-Visible spectra showed a significant optical transmission (~80%), which decreased with low Cl-1 concentrations. The energy band gap values have been estimated to be between 3.52 and 3.80 eV.

Keywords: Cl-, electro-deposition, FESEM, Mott-Schottky, XRD, ZnO

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