Search results for: atomic spectra

Authors: Zhaoxu Lu, Yufeng Ma, Linying Gao, Li Wang, Mei Qiang

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Mercury (Hg) is a well-recognized environmental pollutant known by its toxicity of development and neurotoxicity, which may result in adverse health outcomes. However, the mechanisms underlying the teratogenic effects of Hg are not well understood. Imprinting genes are emerging regulators for fetal development subject to environmental pollutants impacts. In this study, we examined the association between paternal preconception Hg exposures and the alteration of DNA methylation of imprinting genes in human sperm DNA. A total of 618 men aged from 22 to 59 was recruited from the Reproductive Medicine Clinic of Maternal and Child Care Service Center and the Urologic Surgery Clinic of Shanxi Academy of Medical Sciences during April 2015 and March 2016. Demographic information was collected using questionnaires. Urinary Hg concentrations were measured using a fully-automatic double-channel hydride generation atomic fluorescence spectrometer. And methylation status in the DMRs of imprinting genes H19, Meg3 and Peg3 of sperm DNA were examined by bisulfite pyrosequencing in 243 participants. Spearman’s rank and multivariate regression analysis were used for correlation analysis between sperm DNA methylation status of imprinting genes and urinary Hg levels. The median concentration of Hg for participants overall was 9.09μg/l (IQR: 5.54 - 12.52μg/l; range = 0 - 71.35μg/l); no significant difference was found in median concentrations of Hg among various demographic groups (p > 0.05). The proportion of samples that a beyond intoxication criterion (10μg/l) for urinary Hg was 42.6%. Spearman’s rank correlation analysis indicates a negative correlation between urinary Hg concentrations and average DNA methylation levels in the DMRs of imprinted genes H19 (rs=﹣0.330, p = 0.000). However, there was no such a correlation found in genes of Peg3 and Meg3. Further, we analyzed of correlation between methylation level at each CpG site of H19 and Hg level, the results showed that three out of 7 CpG sites on H19 DMR, namely CpG2 (rs =﹣0.138, p = 0.031), CpG4 (rs =﹣0.369, p = 0.000) and CpG6 (rs=﹣0.228, p = 0.000), demonstrated a significant negative correlation between methylation levels and the levels of urinary Hg. After adjusting age, smoking, drinking, intake of aquatic products and education by multivariate regression analysis, the results have shown a similar correlation. In summary, mercury nonoccupational environmental exposure in reproductive-aged men associated with altered DNA methylation outcomes at DMR of imprinting gene H19 in sperm, implicating the susceptibility of the developing sperm for environmental insults.

Keywords: epigenetics, genomic imprinting gene, DNA methylation, mercury, transgenerational effects, sperm

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Authors: Nur Azha Putra Abdul Azim, Denise Cheong, S. Nivedita

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Currently, there are no nuclear power reactors among the Association of Southeast Asian Nations (ASEAN) member states (AMS) but there are seven operational nuclear research reactors, and Indonesia is about to construct the region’s first experimental power reactor by the end of the decade. If successful, the experimental power reactor will lay the foundation for the country’s and region’s first nuclear power plant. Despite projecting confidence during the period of nuclear power renaissance in the region in the last decade, none of the AMS has committed to a political decision on the use of nuclear energy and this is largely due to the Fukushima nuclear power accident in 2011. Of the ten AMS, Vietnam, Indonesia and Malaysia have demonstrated the most progress in developing nuclear energy based on the nuclear power infrastructure development assessments made by the International Atomic Energy Agency. Of these three states, Vietnam came closest to building its first nuclear power plant but decided to delay construction further due to safety and security concerns. Meanwhile, Vietnam along with Indonesia and Malaysia continue with their nuclear power infrastructure development and the remaining SEA states, with the exception of Brunei and Singapore, continue to build their expertise and capacity for nuclear power energy. At the current rate of progress, Indonesia is expected to make a national decision on the use of nuclear power by 2023 while Malaysia, the Philippines, and Thailand have included the use of nuclear power in their mid to long-term power development plans. Vietnam remains open to nuclear power but has not placed a timeline. The medium to short-term power development projection in the region suggests that the use of nuclear energy in the region is a matter of 'when' rather than 'if'. In lieu of the prospects for nuclear energy in Southeast Asia (SEA), this presentation will review the literature on ASEAN radiological emergency and preparedness response (EPR) plans and examine ASEAN’s disaster management and emergency framework. Through a combination of institutional mapping and stakeholder analysis methods, which we examine in the context of the international EPR, and nuclear safety and security regimes, we will identify the issues and challenges in developing a regional radiological EPR framework in the SEA. We will conclude with the observation that ASEAN faces serious structural, institutional and governance challenges due to the AMS inherent political structures and history of interstate conflicts, and propose that ASEAN should either enlarge the existing scope of its disaster management and response framework or that its radiological EPR framework should exist as a separate entity.

Keywords: nuclear power, nuclear accident, ASEAN, Southeast Asia

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Authors: Carmela Monterroso, Marc Romero-Estonllo, Carlos Pascual, Beatriz Rodríguez-Garrido

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The mobilization of heavy metals from polluted soils causes their transfer to natural waters, with consequences for ecosystems and human health. Phytostabilization techniques are applied to reduce this mobility, through the establishment of a vegetal cover and the application of soil amendments. In this work, the capacity of different organic amendments to improve water quality and reduce the mobility of metals in mine-tailings was evaluated. A field pilot test was carried out with leaching columns installed on an old Cu mine ore (NW of Spain) which forms part of the PhytoSUDOE network of phytomanaged contaminated field sites (PhytoSUDOE/ Phy2SUDOE Projects (SOE1/P5/E0189 and SOE4/P5/E1021)). Ten columns (1 meter high by 25 cm in diameter) were packed with untreated mine tailings (control) or those treated with organic amendments. Applied amendments were based on different combinations of municipal wastes, bark chippings, biomass fly ash, and nanoparticles like aluminum oxides or ferrihydrite-type iron oxides. During the packing of the columns, rhizon-samplers were installed at different heights (10, 20, and 50 cm) from the top, and pore water samples were obtained by suction. Additionally, in each column, a bottom leachate sample was collected through a valve installed at the bottom of the column. After packing, the columns were sown with grasses. Water samples were analyzed for: pH and redox potential, using combined electrodes; salinity by conductivity meter: bicarbonate by titration, sulfate, nitrate, and chloride, by ion chromatography (Dionex 2000); phosphate by colorimetry with ammonium molybdate/ascorbic acid; Ca, Mg, Fe, Al, Mn, Zn, Cu, Cd, and Pb by flame atomic absorption/emission spectrometry (Perkin Elmer). Porewater and leachate from the control columns (packed with unamended mine tailings) were extremely acidic and had a high concentration of Al, Fe, and Cu. In these columns, no plant development was observed. The application of organic amendments improved soil conditions, which allowed the establishment of a dense cover of grasses in the rest of the columns. The combined effect of soil amendment and plant growth had a positive impact on water quality and reduced mobility of aluminum and heavy metals.

Keywords: leaching, organic amendments, phytostabilization, polluted soils

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Authors: Astrid Tannert, Anuradha Ramoji, Christina Ebert, Frederike Gladigau, Lorena Tuchscherr, Jürgen Popp, Ute Neugebauer

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Staphylococcus aureus is a facultative intracellular pathogen, which by entering host cells may evade immunologic host response as well as antimicrobial treatment. In that way, S. aureus can cause persistent intracellular infections which are difficult to treat. Depending on the strain, S. aureus may persist at different intracellular locations like the phagolysosome. The first barrier invading pathogens from the blood stream that they have to cross are the endothelial cells lining the inner surface of blood and lymphatic vessels. Upon proceeding from an acute to a chronic infection, intracellular pathogens undergo certain biochemical and structural changes including a deceleration of metabolic processes to adopt for long-term intracellular survival and the development of a special phenotype designated as small colony variant. In this study, the endothelial cell line Ea.hy 926 was used as a model for acute and chronic S. aureus infection. To this end, Ea.hy 926 cells were cultured on QIAscout™ Microraft Arrays, a special graded cell culture substrate that contains around 12,000 microrafts of 200 µm edge length. After attachment to the substrate, the endothelial cells were infected with GFP-expressing S. aureus for 3 weeks. The acute infection and the development of persistent bacteria was followed by confocal laser scanning microscopy, scanning the whole Microraft Array for the presence and for detailed determination of the intracellular location of fluorescent intracellular bacteria every second day. After three weeks of infection representative microrafts containing infected cells, cells with protruded infections and cells that did never show any infection were isolated and fixed for Raman micro-spectroscopic investigation. For comparison, also microrafts with acute infection were isolated. The acquired Raman spectra are correlated with the fluorescence microscopic images to give hints about a) the molecular alterations in endothelial cells during acute and chronic infection compared to non-infected cells, and b) metabolic and structural changes within the pathogen when entering a mode of persistence within host cells. We thank Dr. Ruth Kläver from QIAGEN GmbH for her support regarding QIAscout technology. Financial support by the BMBF via the CSCC (FKZ 01EO1502) and from the DFG via the Jena Biophotonic and Imaging Laboratory (JBIL, FKZ PO 633/29-1, BA 1601/10-1) is highly acknowledged.

Keywords: correlative image analysis, intracellular infection, pathogen-host adaption, Raman micro-spectroscopy

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Authors: Avelyno D'Costa, S. K. Shyama, M. K. Praveen Kumar

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The coast of Goa, India receives constant anthropogenic stress through its major rivers which carry mining rejects of iron and manganese ores from upstream mining sites and petroleum hydrocarbons from shipping and harbor-related activities which put the aquatic fauna such as bivalves at risk. The present study reports the pollution status of the Goan coast by the above xenobiotics employing genotoxicity studies. This is further supplemented by the quantification of total petroleum hydrocarbons (TPHs) and various trace metals (iron, manganese, copper, cadmium, and lead) in gills of the estuarine clam, Meretrix ovum as well as from the surrounding water and sediment, over a two-year sampling period, from January 2013 to December 2014. Bivalves were collected from a probable unpolluted site at Palolem and a probable polluted site at Vasco, based upon the anthropogenic activities at these sites. Genotoxicity was assessed in the gill cells using the comet assay and micronucleus test. The quantity of TPHs and trace metals present in gill tissue, water and sediments were analyzed using spectrofluorometry and atomic absorption spectrophotometry (AAS), respectively. The statistical significance of data was analyzed employing Student’s t-test. The relationship between DNA damage and pollutant concentrations was evaluated using multiple regression analysis. Significant DNA damage was observed in the bivalves collected from Vasco which is a region of high industrial activity. Concentrations of TPHs and trace metals (iron, manganese, and cadmium) were also found to be significantly high in gills of the bivalves collected from Vasco compared to those collected from Palolem. Further, the concentrations of these pollutants were also found to be significantly high in the water and sediments at Vasco compared to that of Palolem. This may be due to the lack of industrial activity at Palolem. A high positive correlation was observed between the pollutant levels and DNA damage in the bivalves collected from Vasco suggesting the genotoxic nature of these pollutants. Further, M. ovum can be used as a bioindicator species for monitoring the level of pollution of the estuarine/coastal regions by TPHs and trace metals.

Keywords: comet assay, metals, micronucleus test, total petroleum Hydrocarbons

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Authors: Sharib Ahmed, Mansoor Rafi, Kamran Ali Awan, Faraz Khaskhali, Amir Maqbool, Altaf Hashmi

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Medical linear accelerators (LINAC’s) used in radiotherapy treatments produce undesired neutrons when they are operated at energies above 8 MeV, both in electron and photon configuration. Neutrons are produced by high-energy photons and electrons through electronuclear (e, n) a photonuclear giant dipole resonance (GDR) reactions. These reactions occurs when incoming photon or electron incident through the various materials of target, flattening filter, collimators, and other shielding components in LINAC’s structure. These neutrons may reach directly to the patient, or they may interact with the surrounding materials until they become thermalized. A work has been set up to study the effect of different parameter on the production of neutron around the room by photonuclear reactions induced by photons above ~8 MeV. One of the commercial available neutron detector (Ludlum Model 42-31H Neutron Detector) is used for the detection of thermal and fast neutrons (0.025 eV to approximately 12 MeV) inside and outside of the treatment room. Measurements were performed for different field sizes at 100 cm source to surface distance (SSD) of detector, at different distances from the isocenter and at the place of primary and secondary walls. Other measurements were performed at door and treatment console for the potential radiation safety concerns of the therapists who must walk in and out of the room for the treatments. Exposures have taken place from Elekta Synergy® linear accelerators for two different energies (10 MV and 18 MV) for a given 200 MU’s and dose rate of 600 MU per minute. Results indicates that neutron doses at 100 cm SSD depend on accelerator characteristics means jaw settings as jaws are made of high atomic number material so provides significant interaction of photons to produce neutrons, while doses at the place of larger distance from isocenter are strongly influenced by the treatment room geometry and backscattering from the walls cause a greater doses as compare to dose at 100 cm distance from isocenter. In the treatment room the ambient dose equivalent due to photons produced during decay of activation nuclei varies from 4.22 mSv.h−1 to 13.2 mSv.h−1 (at isocenter),6.21 mSv.h−1 to 29.2 mSv.h−1 (primary wall) and 8.73 mSv.h−1 to 37.2 mSv.h−1 (secondary wall) for 10 and 18 MV respectively. The ambient dose equivalent for neutrons at door is 5 μSv.h−1 to 2 μSv.h−1 while at treatment console room it is 2 μSv.h−1 to 0 μSv.h−1 for 10 and 18 MV respectively which shows that a 2 m thick and 5m longer concrete maze provides sufficient shielding for neutron at door as well as at treatment console for 10 and 18 MV photons.

Keywords: equivalent doses, neutron contamination, neutron detector, photon energy

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Authors: Nishanth Venugopal Menon, Chuah Yon Jin, Samantha Phey, Wu Yingnan, Zhang Ying, Vincent Chan, Kang Yuejun

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Cell Migration is a vital phenomenon that the cells undergo in various physiological processes like wound healing, disease progression, embryogenesis, etc. Cell migration depends primarily on the chemical and physical cues available in the cellular environment. The chemical cue involves the chemokines secreted and gradients generated in the environment while physical cues indicate the impact of matrix properties like nanotopography and stiffness on the cells. Mesenchymal Stem Cells (MSCs) have been shown to have a role wound healing in vivo and its migration to the site of the wound has been shown to have a therapeutic effect. In the field of stem cell based tissue regeneration of bones and cartilage, one approach has been to introduce scaffold laden with MSCs into the site of injury to enable tissue regeneration. In this work, we have studied the combinatorial impact of the substrate physical properties on MSC migration. A microfluidic in vitro model was created to perform the migration studies. The microfluidic model used is a three compartment device consisting of two cell seeding compartments and one migration compartment. Four different PDMS substrates with varying substrate roughness, stiffness and hydrophobicity were created. Its surface roughness and stiffness was measured using Atomic Force Microscopy (AFM) while its hydrphobicity was measured from the water contact angle using an optical tensiometer. These PDMS substrates are sealed to the microfluidic chip following which the MSCs are seeded and the cell migration is studied over the period of a week. Cell migration was quantified using fluorescence imaging of the cytoskeleton (F-actin) to find out the area covered by the cells inside the migration compartment. The impact of adhesion proteins on cell migration was also quantified using a real-time polymerase chain reaction (qRT PCR). These results suggested that the optimal substrate for cell migration would be one with an intermediate level of roughness, stiffness and hydrophobicity. A higher or lower value of these properties affected cell migration negatively. These observations have helped us in understanding that different substrate properties need to be considered in tandem, especially while designing scaffolds for tissue regeneration as cell migration is normally impacted by the combinatorial impact of the matrix. These observations may lead us to scaffold optimization in future tissue regeneration applications.

Keywords: cell migration, microfluidics, in vitro model, stem cell migration, scaffold, substrate properties

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Authors: Amir Shariffar, Haider Salman, Tanveer Siddique, Omar Manasreh

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According to the recent studies on metal-oxide memristors, researchers tend to improve the stability, endurance, and uniformity of resistive switching (RS) behavior in memristors. Specifically, the main challenge is to prevent abrupt ruptures in the memristor’s filament during the RS process. To address this problem, we are proposing a low-cost hybrid structure of metal oxide quantum dots (QDs) and thin films to control the formation of filaments in memristors. We aim to use metal oxide quantum dots because of their unique electronic properties and quantum confinement, which may improve the resistive switching behavior. QDs have discrete energy spectra due to electron confinement in three-dimensional space. Because of Coulomb repulsion between electrons, only a few free electrons are contained in a quantum dot. This fact might guide the growth direction for the conducting filaments in the metal oxide memristor. As a result, it is expected that QDs can improve the endurance and uniformity of RS behavior in memristors. Moreover, we use a hybrid structure of intrinsic n-type quantum dots and p-type thin films to introduce a potential barrier at the junction that can smooth the transition between high and low resistance states. A bottom-up approach is used for fabricating the proposed memristor using different types of metal-oxide QDs and thin films. We synthesize QDs including, zinc oxide, molybdenum trioxide, and nickel oxide combined with spin-coated thin films of titanium dioxide, copper oxide, and hafnium dioxide. We employ fluorine-doped tin oxide (FTO) coated glass as the substrate for deposition and bottom electrode. Then, the active layer composed of one type of quantum dots, and the opposite type of thin films is spin-coated onto the FTO. Lastly, circular gold electrodes are deposited with a shadow mask by using electron-beam (e-beam) evaporation at room temperature. The fabricated devices are characterized using a probe station with a semiconductor parameter analyzer. The current-voltage (I-V) characterization is analyzed for each device to determine the conduction mechanism. We evaluate the memristor’s performance in terms of stability, endurance, and retention time to identify the optimal memristive structure. Finally, we assess the proposed hypothesis before we proceed to the optimization process for fabricating the memristor.

Keywords: memristor, quantum dot, resistive switching, thin film

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Authors: Andrei Bejan, Luminita Marin, Dalila Belei

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Phenothiazine with electron-rich nitrogen and sulfur heteroatoms has a high electron-donating ability which promotes a good conjugation and therefore low band-gap with consequences upon charge carrier mobility improving and shifting of light emission in visible domain. Moreover, its non-planar butterfly conformation inhibits molecular aggregation and thus preserves quite well the fluorescence quantum yield in solid state compared to solution. Therefore phenothiazine and its derivatives are promising hole transport materials for use in organic electronic and optoelectronic devices as light emitting diodes, photovoltaic cells, integrated circuit sensors or driving circuits for large area display devices. The objective of this paper was to obtain a series of new phenothiazine derivatives by introduction of different electron withdrawing substituents as formyl, carboxyl and cyanoacryl units in order to create a push pull system which has potential to improve the electronic and optical properties. Bromine atom was used as electrono-donor moiety to extend furthermore the existing conjugation. The understudy compounds were structural characterized by FTIR and 1H-NMR spectroscopy and single crystal X-ray diffraction. Besides, the single crystal X-ray diffraction brought information regarding the supramolecular architecture of the compounds. Photophysical properties were monitored by UV-vis and photoluminescence spectroscopy, while the electrochemical behavior was established by cyclic voltammetry. The absorption maxima of the studied compounds vary in a large range (322-455 nm), reflecting the different electronic delocalization degree, depending by the substituent nature. In a similar manner, the emission spectra reveal different color of emitted light, a red shift being evident for the groups with higher electron withdrawing ability. The emitted light is pure and saturated for the compounds containing strong withdrawing formyl or cyanoacryl units and reach the highest quantum yield of 71% for the compound containing bromine and cyanoacrilic units. Electrochemical study show reversible oxidative and reduction processes for all the compounds and a close correlation of the HOMO-LUMO band gap with substituent nature. All these findings suggest the obtained compounds as promising materials for optoelectronic devices.

Keywords: electrochemical properties, phenothiazine derivatives, photoluminescence, quantum yield

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Authors: M. Ekiert, T. Uhl, A. Mlyniec

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Tendons are the biological soft tissue structures composed of collagen, proteoglycan, glycoproteins, water and cells of extracellular matrix (ECM). Tendons, which primary function is to transfer force generated by the muscles to the bones causing joints movement, are exposed to many micro and macro damages. In fact, tendons and ligaments trauma are one of the most numerous injuries of human musculoskeletal system, causing for many people (particularly for athletes and physically active people), recurring disorders, chronic pain or even inability of movement. The number of tendons reconstruction and transplantation procedures is increasing every year. Therefore, studies on soft tissues storage conditions (influencing i.e. tissue aging) seem to be an extremely important issue. In this study, an atomic-scale investigation on the kinetics of decomposition of two selected tendon components – collagen type I (which forms a 60-85% of a tendon dry mass) and elastin protein (which combine with ECM creates elastic fibers of connective tissues) is presented. A molecular model of collagen and elastin was developed based on crystal structure of triple-helical collagen-like 1QSU peptide and P15502 human elastin protein, respectively. Each model employed 4 linear strands collagen/elastin strands per unit cell, distributed in 2x2 matrix arrangement, placed in simulation box filled with water molecules. A decomposition phenomena was simulated with molecular dynamics (MD) method using ReaxFF force field and periodic boundary conditions. A set of NVT-MD runs was performed for 1000K temperature range in order to obtained temperature-depended rate of production of decomposition by-products. Based on calculated reaction rates activation energies and pre-exponential factors, required to formulate Arrhenius equations describing kinetics of decomposition of tested soft tissue components, were calculated. Moreover, by adjusting a model developed for collagen, system scalability and correct implementation of the periodic boundary conditions were evaluated. An obtained results provide a deeper insight into decomposition of selected tendon components. A developed methodology may also be easily transferred to other connective tissue elements and therefore might be used for further studies on soft tissues aging.

Keywords: decomposition, molecular dynamics, soft tissue, tendons

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Authors: A. G. Pershina, P. S. Postnikov, M. E. Trusova, D. O. Burlakova, A. E. Sazonov

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Invention of magnetic-fluorescent nanocomposites is a rapidly developing area of research. The magnetic-fluorescent nanocomposite attractiveness is connected with the ability of simultaneous management and control of such nanocomposites by two independent methods based on different physical principles. These nanocomposites are applied for the solution of various essential scientific and experimental biomedical problems. The aim of this research is development of principle approach to nanobiohybrid structures with magnetic and fluorescent properties design. The surface of carbon-coated iron nanoparticles (Fe@C) were covalently modified by 4-carboxy benzenediazonium tosylate. Recombinant fluorescent protein TagGFP2 (Eurogen) was obtained in E. coli (Rosetta DE3) by standard laboratory techniques. Immobilization of TagGFP2 on the nanoparticles surface was provided by the carbodiimide activation. The amount of COOH-groups on the nanoparticle surface was estimated by elemental analysis (Elementar Vario Macro) and TGA-analysis (SDT Q600, TA Instruments. Obtained nanocomposites were analyzed by FTIR spectroscopy (Nicolet Thermo 5700) and fluorescence microscopy (AxioImager M1, Carl Zeiss). Amount of the protein immobilized on the modified nanoparticle surface was determined by fluorimetry (Cary Eclipse) and spectrophotometry (Unico 2800) with the help of preliminary obtained calibration plots. In the FTIR spectra of modified nanoparticles the adsorption band of –COOH group around 1700 cm-1 and bands in the region of 450-850 cm-1 caused by bending vibrations of benzene ring were observed. The calculated quantity of active groups on the surface was equal to 0,1 mmol/g of material. The carbodiimide activation of COOH-groups on nanoparticles surface results to covalent immobilization of TagGFP2 fluorescent protein (0.2 nmol/mg). The success of immobilization was proved by FTIR spectroscopy. Protein characteristic adsorption bands in the region of 1500-1600 cm-1 (amide I) were presented in the FTIR spectrum of nanocomposite. The fluorescence microscopy analysis shows that Fe@C-TagGFP2 nanocomposite possesses fluorescence properties. This fact confirms that TagGFP2 protein retains its conformation due to immobilization on nanoparticles surface. Magnetic-fluorescent nanocomposite was obtained as a result of unique design solution implementation – the fluorescent protein molecules were fixed to the surface of superparamagnetic carbon-coated iron nanoparticles using original diazonium salts.

Keywords: carbon-coated iron nanoparticles, diazonium salts, fluorescent protein, immobilization

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Authors: H. M. Alfrihidi, H.A. Albarakaty

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Flattening filter-free (FFF) photon beam radiotherapy has increased in the last decade, which is enabled by advancements in treatment planning systems and radiation delivery techniques like multi-leave collimators. FFF beams have higher dose rates, which reduces treatment time. On the other hand, FFF beams have a higher surface dose, which is due to the loss of beam hardening effect caused by the presence of the flatting filter (FF). The possibility of improving FFF beam quality using filters from low-z materials such as steel and aluminium (Al) was investigated using Monte Carlo (MC) simulations. The attenuation coefficient of low-z materials for low-energy photons is higher than that of high-energy photons, which leads to the hardening of the FFF beam and, consequently, a reduction in the surface dose. BEAMnrc user code, based on Electron Gamma Shower (EGSnrc) MC code, is used to simulate the beam of a 6 MV True-Beam linac. A phase-space (phosphor) file provided by Varian Medical Systems was used as a radiation source in the simulation. This phosphor file was scored just above the jaws at 27.88 cm from the target. The linac from the jaw downward was constructed, and radiation passing was simulated and scored at 100 cm from the target. To study the effect of low-z filters, steel and Al filters with a thickness of 1 cm were added below the jaws, and the phosphor file was scored at 100 cm from the target. For comparison, the FF beam was simulated using a similar setup. (BEAM Data Processor (BEAMdp) is used to analyse the energy spectrum in the phosphorus files. Then, the dose distribution resulting from these beams was simulated in a homogeneous water phantom using DOSXYZnrc. The dose profile was evaluated according to the surface dose, the lateral dose distribution, and the percentage depth dose (PDD). The energy spectra of the beams show that the FFF beam is softer than the FF beam. The energy peaks for the FFF and FF beams are 0.525 MeV and 1.52 MeV, respectively. The FFF beam's energy peak becomes 1.1 MeV using a steel filter, while the Al filter does not affect the peak position. Steel and Al's filters reduced the surface dose by 5% and 1.7%, respectively. The dose at a depth of 10 cm (D10) rises by around 2% and 0.5% due to using a steel and Al filter, respectively. On the other hand, steel and Al filters reduce the dose rate of the FFF beam by 34% and 14%, respectively. However, their effect on the dose rate is less than that of the tungsten FF, which reduces the dose rate by about 60%. In conclusion, filters from low-z material decrease the surface dose and increase the D10 dose, allowing for a high-dose delivery to deep tumors with a low skin dose. Although using these filters affects the dose rate, this effect is much lower than the effect of the FF.

Keywords: flattening filter free, monte carlo, radiotherapy, surface dose

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Authors: Satam Alotibi, Haya A. Al-Sunaidi, Almaymunah M. AlRoibah, Zahraa H. Al-Omaran, Mohammed Alyami, Fatehia S. Alhakami, Abdellah Kaiba, Mazen Alshaaer, Talal F. Qahtan

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This research study presents a novel approach to harnessing the potential of natural geopolymer in conjunction with TiO₂ nanoparticles (TiO₂ NPs) for the development of highly efficient photocatalytic materials for water decontamination. The study begins with the formulation of a geopolymer paste derived from natural sources, which is subsequently applied as a coating on glass substrates and allowed to air-dry at room temperature. The result is a series of geopolymer-coated glass films, serving as the foundation for further experimentation. To enhance the photocatalytic capabilities of these films, a critical step involves immersing them in a suspension of TiO₂ nanoparticles (TiO₂ NPs) in water for varying durations. This immersion process yields geopolymer-loaded TiO₂ NPs films with varying concentrations, setting the stage for comprehensive characterization and analysis. A range of advanced analytical techniques, including UV-Vis spectroscopy, Fourier-transform infrared spectroscopy (FTIR), Raman spectroscopy, scanning electron microscopy (SEM), X-ray photoelectron spectroscopy (XPS), and atomic force microscopy (AFM), were meticulously employed to assess the structural, morphological, and chemical properties of the geopolymer-based TiO₂ films. These analyses provided invaluable insights into the materials' composition and surface characteristics. The culmination of this research effort sees the geopolymer-based TiO₂ films being repurposed as immobilized photocatalytic reactors for water decontamination under natural sunlight irradiation. Remarkably, the results revealed exceptional photocatalytic performance that exceeded the capabilities of conventional TiO₂-based photocatalysts. This breakthrough underscores the significant potential of natural geopolymer as a versatile and highly effective matrix for enhancing the photocatalytic efficiency of TiO₂ nanoparticles in water treatment applications. In summary, this study represents a significant advancement in the quest for sustainable and efficient photocatalytic materials for environmental remediation. By harnessing the synergistic effects of natural geopolymer and TiO₂ nanoparticles, these geopolymer-based films exhibit outstanding promise in addressing water decontamination challenges and contribute to the development of eco-friendly solutions for a cleaner and healthier environment.

Keywords: geopolymer, TiO2 nanoparticles, photocatalytic materials, water decontamination, sustainable remediation

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Authors: Huixia Shi, Can Hu, Jun Zhu, Hongling Guo, Haiyan Li, Hongyan Du

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The identification of human body fluids during forensic investigations is a critical step to determine key details, and present strong evidence to testify criminal in a case. With the popularity of DNA and improved detection technology, the potential question must be revolved that whether the suspect’s DNA derived from saliva or semen, menstrual or peripheral blood, how to identify the red substance or aged blood traces on the spot is blood; How to determine who contribute the right one in mixed stains. In recent years, molecular approaches have been developing increasingly on mRNA, miRNA, DNA methylation and microbial markers, but appear expensive, time-consuming, and destructive disadvantages. Physicochemical methods are utilized frequently such us scanning electron microscopy/energy spectroscopy and X-ray fluorescence and so on, but results only showing one or two characteristics of body fluid itself and that out of working in unknown or mixed body fluid stains. This paper focuses on using chemistry methods Raman spectroscopy and matrix-assisted laser desorption/ionization time-of-flight mass spectrometry to discriminate species of peripheral blood, menstrual blood, semen, saliva, vaginal secretions, urine or sweat. Firstly, non-destructive, confirmatory, convenient and fast Raman spectroscopy method combined with more accurate matrix-assisted laser desorption/ionization time-of-flight mass spectrometry method can totally distinguish one from other body fluids. Secondly, 11 spectral signatures and specific metabolic molecules have been obtained by analysis results after 70 samples detected. Thirdly, Raman results showed peripheral and menstrual blood, saliva and vaginal have highly similar spectroscopic features. Advanced statistical analysis of the multiple Raman spectra must be requested to classify one to another. On the other hand, it seems that the lactic acid can differentiate peripheral and menstrual blood detected by matrix-assisted laser desorption/ionization time-of-flight mass spectrometry, but that is not a specific metabolic molecule, more sensitivity ones will be analyzed in a forward study. These results demonstrate the great potential of the developed chemistry methods for forensic applications, although more work is needed for method validation.

Keywords: body fluids, identification, Raman spectroscopy, matrix-assisted laser desorption/ionization time-of-flight mass spectrometry

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Authors: Tassia Batista Pessato, Francielli Pires Ribeiro Morais, Fernanda Guimaraes Drummond Silva, Flavia Maria Netto

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Proteins and phenolic compounds can interact mainly by hydrophobic interactions. Those interactions may lead to structural changes in both molecules, which in turn could affect positively or negatively their functional and nutritional properties. Here, the structural changes of whey proteins (WPI) due to interaction with caffeic acid (CA) were investigated by intrinsic and extrinsic fluorescence. The effects of protein-phenolic compounds interactions on the total phenolic content and antioxidant activity were also assessed. The WPI-CA complexes were obtained by mixture of WPI and CA stock solutions in deionized water. The complexation was carried out at room temperature during 60 min, using 0.1 M NaOH to adjust pH at 7.0. The WPI concentration was fixed at 5 mg/mL, whereas the CA concentration varied in order to obtain four different WPI:CA molar relations (1:1; 2:1; 5:1; 10:1). WPI and phenolic solutions were used as controls. Intrinsic fluorescence spectra of the complexes (mainly due to Trp fluorescence emission) were obtained at λex = 280 nm and the emission intensities were measured from 290 to 500 nm. Extrinsic fluorescence was obtained as the measure of protein surface hydrophobicity (S0) using ANS as a fluorescence probe. Total phenolic content was determined by Folin-Ciocalteau and the antioxidant activity by FRAP and ORAC methods. Increasing concentrations of CA resulted in decreasing of WPI intrinsic fluorescence. The emission band of WPI red shifted from 332 to 354 nm as the phenolic concentration increased, which is related to the exposure of Trp residue to the more hydrophilic environment and unfolding of protein structure. In general, the complexes presented lower S0 values than WPI, suggesting that CA hindered ANS binding to hydrophobic sites of WPI. The total phenolic content in the complexes was lower than the sum of two compounds isolated. WPI showed negligible AA measured by FRAP. However, as the relative concentration of CA increased in the complexes, the FRAP values enhanced, indicating that AA measure by this technique comes mainly from CA. In contrast, the WPI ORAC value (82.3 ± 1.5 µM TE/g) suggest that its AA is related to the capacity of H+ transfer. The complexes exhibited no important improvement of AA measured by ORAC in relation to the isolated components, suggesting complexation partially suppressed AA of the compounds. The results hereby presented indicate that interaction of WPI and CA occurred, and this interaction caused a structural change in the proteins. The complexation can either hide or expose antioxidant sites of both components. In conclusion, although the CA can undergo an AA suppression due to the interaction with proteins, the AA of WPI could be enhanced due to protein unfolding and exposure of antioxidant sites.

Keywords: bioactive properties, milk proteins, phenolic acids, protein-phenolic compounds complexation

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Authors: Khodzhaberdi Allaberdiev

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Aromaticity, one of the most important concepts in organic chemistry, has attracted considerable interest from both experimentalists and theoreticians. The geometry optimization of p-substituted o-(N-dialkyl)aminomethylphenols, o-DEAMPH XC₆ H₅CH ₂Y (X=p-OCH₃, CH₃, H, F, Cl, Br, COCH₃, COOCH₃, CHO, CN and NO₂, Y=o-N (C₂H₅)₂, o-DEAMPHs have been performed in the gas phase using the B3LYP/6-311+G(d,p) level. Aromaticities of the considered molecules were investigated using different indices included geometrical (HOMA and Bird), electronic (FLU, PDI and SA) magnetic (NICS(0), NICS(1) and NICS(1)zz indices. The linear dependencies were obtained between some aromaticity indices. The best correlation is observed between the Bird and PDI indices (R² =0.9240). However, not all types of indices or even different indices within the same type correlate well among each other. Surprisingly, for studied molecules in which geometrical and electronic cannot correctly give the aromaticity of ring, the magnetism based index successfully predicts the aromaticity of systems. 1H NMR spectra of compounds were obtained at B3LYP/6–311+G(d,p) level using the GIAO method. Excellent linear correlation (R²= 0.9996) between values the chemical shift of hydrogen atom obtained experimentally of 1H NMR and calculated using B3LYP/6–311+G(d,p) demonstrates a good assignment of the experimental values chemical shift to the calculated structures of o-DEAMPH. It is found that the best linear correlation with the Hammett substituent constants is observed for the NICS(1)zz index in comparison with the other indices: NICS(1)zz =-21.5552+1,1070 σp- (R²=0.9394). The presence intramolecular hydrogen bond in the studied molecules also revealed changes the aromatic character of substituted o-DEAMPHs. The HOMA index predicted for R=NO2 the reduction in the π-electron delocalization of 3.4% was about double that observed for p-nitrophenol. The influence intramolecular H-bonding on aromaticity of benzene ring in the ground state (S0) are described by equations between NICS(1)zz and H-bond energies: experimental, Eₑₓₚ, predicted IR spectroscopical, Eν and topological, EQTAIM with correlation coefficients R² =0.9666, R² =0.9028 and R² =0.8864, respectively. The NICS(1)zz index also correlates with usual descriptors of the hydrogen bond, while the other indices do not give any meaningful results. The influence of the intramolecular H-bonding formation on the aromaticity of some substituted o-DEAMPHs is criteria to consider the multidimensional character of aromaticity. The linear relationships as well as revealed between NICS(1)zz and both pyramidality nitrogen atom, ΣN(C₂H₅)₂ and dihedral angle, φ CAr – CAr -CCH₂ –N, to characterizing out-of-plane properties.These results demonstrated the nonplanar structure of o-DEAMPHs. Finally, when considering dependencies of NICS(1)zz, were excluded data for R=H, because the NICS(1) and NICS(1)zz values are the most negative for unsubstituted DEAMPH, indicating its highest aromaticity; that was not the case for NICS(0) index.

Keywords: aminomethylphenols, DFT, aromaticity, correlations

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Authors: Md. Fazlul Karim, Ashik Sharfaraz, Aysha Ferdoushi

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Background: Computational medicinal chemistry approaches are used for designing and identifying new drug-like molecules, predicting properties and pharmacological activities, and optimizing lead compounds in drug development. SIRT7, a nicotinamide adenine dinucleotide (NAD+)-dependent deacylase which regulates aging, is an emerging target for cancer therapy with mounting evidence that SIRT7 downregulation plays important roles in reversing cancer phenotypes and suppressing tumor growth. Activation or altered expression of SIRT7 is associated with the progression and invasion of various cancers, including liver, breast, gastric, prostate, and non-small cell lung cancer. Objectives: The goal of this work was to identify potent and selective bioactive candidate inhibitors of SIRT7 by in silico screening of small molecule compounds obtained from Nigella sativa (N. sativa). Methods: SIRT7 structure was retrieved from The Research Collaboratory for Structural Bioinformatics Protein Data Bank (RCSB PDB), and its active site was identified using CASTp and metaPocket. Molecular docking simulation was performed with PyRx 0.8 virtual screening software. Drug-likeness properties were tested using SwissADME and pkCSM. In silico toxicity was evaluated by Osiris Property Explorer. Bioactivity was predicted by Molinspiration software. Antitumor activity was screened for Prediction of Activity Spectra for Substances (PASS) using Way2Drug web server. Molecular dynamics (MD) simulation was carried out by Desmond v3.6 package. Results: A total of 159 bioactive compounds from the N. Sativa were screened against the SIRT7 enzyme. Five bioactive compounds: chrysin (CID:5281607), pinocembrin (CID:68071), nigellidine (CID:136828302), nigellicine (CID:11402337), and epicatechin (CID:72276) were identified as potent SIRT7 anti-cancer candidates after docking score evaluation and applying Lipinski's Rule of Five. Finally, MD simulation identified Chrysin as the top SIRT7 anti-cancer candidate molecule. Conclusion: Chrysin, which shows a potential inhibitory effect against SIRT7, can act as a possible anti-cancer drug candidate. This inhibitor warrants further evaluation to check its pharmacokinetics and pharmacodynamics properties both in vitro and in vivo.

Keywords: SIRT7, antitumor, molecular docking, molecular dynamics simulation

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Authors: Inês N. Peça , A. Bicho, Rui Gardner, M. Margarida Cardoso

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Inorganic/organic nanocomplexes offer tremendous scope for future biomedical applications, including imaging, disease diagnosis and drug delivery. The combination of Fe3O4 with biocompatible polymers to produce smart drug delivery systems for use in pharmaceutical formulation present a powerful tool to target anti-cancer drugs to specific tumor sites through the application of an external magnetic field. In the present study, we focused on the evaluation of the effect of the magnetic field application time on the rate of drug release from iron oxide polymeric nanoparticles. Doxorubicin, an anticancer drug, was selected as the model drug loaded into the nanoparticles. Nanoparticles composed of poly(d-lactide-co-glycolide (PLGA), a biocompatible polymer already approved by FDA, containing iron oxide nanoparticles (MNP) for magnetic targeting and doxorubicin (DOX) were synthesized by the o/w solvent extraction/evaporation method and characterized by scanning electron microscopy (SEM), by dynamic light scattering (DLS), by inductively coupled plasma-atomic emission spectrometry and by Fourier transformed infrared spectroscopy. The produced particles yielded smooth surfaces and spherical shapes exhibiting a size between 400 and 600 nm. The effect of the magnetic doxorubicin loaded PLGA nanoparticles produced on cell viability was investigated in mammalian CHO cell cultures. The results showed that unloaded magnetic PLGA nanoparticles were nontoxic while the magnetic particles without polymeric coating show a high level of toxicity. Concerning the therapeutic activity doxorubicin loaded magnetic particles cause a remarkable enhancement of the cell inhibition rates compared to their non-magnetic counterpart. In vitro drug release studies performed under a non-permanent magnetic field show that the application time and the on/off cycle duration have a great influence with respect to the final amount and to the rate of drug release. In order to determine the mechanism of drug release, the data obtained from the release curves were fitted to the semi-empirical equation of the the Korsmeyer-Peppas model that may be used to describe the Fickian and non-Fickian release behaviour. Doxorubicin release mechanism has shown to be governed mainly by Fickian diffusion. The results obtained show that the rate of drug release from the produced magnetic nanoparticles can be modulated through the magnetic field time application.

Keywords: drug delivery, magnetic nanoparticles, PLGA nanoparticles, controlled release rate

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Authors: K. V. Ramanaiah, R. Jagan, N. N. Murthy

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Trinuclear oxo-centered carboxylate-bridged iron complexes, [Fe3(µ3-O)(µ2-O2CR)L¬3]+/0 (where R = alkyl or aryl; L = H2O, ROH, Py, solvent) have attracted tremendous attention because of their interesting structural and magnetic properties, exhibit mixed-valent trapped and de-trapped states, and have bioinorganic relevance. The presence of a trinuclear iron binding center has been implicated in the formation of both bacterial and human iron storage protein, Ft. They are used as precursors for the synthesis of models for the active-site structures of non-heme proteins, hemerythrin (Hr), methane monooxygenase (MMO) and polyiron storage protein, ferritin (Ft). Used as important building blocks for the design and synthesis of supramolecules this can exhibit single molecular magnetism (SMM). Such studies have often employed simple and compact carboxylate ligands and the use of bulky carboxylates is scarce. In the present study, we employed two different type of sterically hindered carboxylates and synthesized a series of novel oxo-centered, carboxylate-bridged triiron complexes of general formula [Fe3(O)(O2CCPh3)6L3]X (L = H2O, 1; py, 2; 4-NMe2py, 3; X = ClO4; L = CH3CN, 4; X = FeCl4) and [Fe3(O)(O2C-anth)6L3]X (L = H2O, 5; X = ClO4; L = CH3OH, 6; X = Cl). Along with complex [Fe(OMe)2(O2CCPh3)]10, 7 was prepared by the self-assemble of anhydrous FeCl3, sodium triphenylacetate and sodium methoxide at ratio of 1:1:2 in CH3OH. The Electronic absorption spectra of these complexes 1-6, in CH2Cl2 display weak bands at near FTIR region (970-1135 nm, ε > 15M-1cm-1). For complex 7, one broad band centered at ~670nm and also an additional intense charge transfer (L→M or O→M) bands between 300 to 550nm observed for all the complexes. Paramagnetic 1H NMR is introduced as a good probe for the characterization of trinuclear oxo - cantered iron compounds in solution when the L ligand coordinated to iron varies as: H2O, py, 4-NMe2py, and CH3OH. The solution state magnetic moment values calculated by using Evans method for all the complexes and also solid state magnetic moment value of complex, 7 was calculated by VSM method, which is comparable with solution state value. These all magnetic moment values indicate there is a spin exchange process through oxo and carboxylate bridges in between two irons (d5). The ESI-mass data complement the data obtained from single crystal X-ray structure. Further purity of the compounds was confirmed by elemental analysis. Finally, structural determination of complexes 1, 3, 4, 5, 6 and 7 were unambiguously conformed by single crystal x-ray studies.

Keywords: decanuclear, paramagnetic NMR, trinuclear, uv-visible

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Authors: Peter Clutterbuck, Terry Rowlands, Owen Seamons

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In this paper we describe one critical research program within a complex, ongoing multi-year project (2010 to 2014 inclusive) with the overall goal to improve the learning outcomes for first year undergraduate commerce/business students within an Information Systems (IS) subject with very large enrolment. The single research program described in this paper is the analysis of student attitudes and decision making in relation to the availability of formative assessment feedback via Web-based real time conferencing and document exchange software (Adobe Connect). The formative assessment feedback between teaching staff and students is in respect of an authentic problem-based, team-completed assignment. The analysis of student attitudes and decision making is investigated via both qualitative (firstly) and quantitative (secondly) application of the Theory of Planned Behavior (TPB) with a two statistically-significant and separate trial samples of the enrolled students. The initial qualitative TPB investigation revealed that perceived self-efficacy, improved time-management, and lecturer-student relationship building were the major factors in shaping an overall favorable student attitude to online feedback, whilst some students expressed valid concerns with perceived control limitations identified within the online feedback protocols. The subsequent quantitative TPB investigation then confirmed that attitude towards usage, subjective norms surrounding usage, and perceived behavioral control of usage were all significant in shaping student intention to use the online feedback protocol, with these three variables explaining 63 percent of the variance in the behavioral intention to use the online feedback protocol. The identification in this research of perceived behavioral control as a significant determinant in student usage of a specific technology component within a virtual learning environment (VLE) suggests that VLEs could now be viewed not as a single, atomic entity, but as a spectrum of technology offerings ranging from the mature and simple (e.g., email, Web downloads) to the cutting-edge and challenging (e.g., Web conferencing and real-time document exchange). That is, that all VLEs should not be considered the same. The results of this research suggest that tertiary students have the technological sophistication to assess a VLE in this more selective manner.

Keywords: formative assessment feedback, virtual learning environment, theory of planned behavior, perceived behavioral control

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Authors: Mehrnaz Mostafavi, Jalaledin Ghanavi

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This research investigates the production of nanoring structures through a chemical reduction approach, exploring gradual reduction processes assisted by reductant agents, leading to the formation of these specialized nanorings. The study focuses on the controlled reduction of metal atoms within these agents, crucial for shaping these nanoring structures over time. The paper commences by highlighting the wide-ranging applications of metal nanostructures across fields like Nanomedicine, Nanobiotechnology, and advanced spectroscopy methods such as Surface Enhanced Raman Spectroscopy (SERS) and Surface Enhanced Infrared Absorption Spectroscopy (SEIRA). Particularly, gold nanoparticles, especially in the nanoring configuration, have gained significant attention due to their distinctive properties, offering accessible spaces suitable for sensing and spectroscopic applications. The methodology involves utilizing human serum albumin as a reducing agent to create gold nanoparticles through a chemical reduction process. This process involves the transfer of electrons from albumin's carboxylic groups, converting them into carbonyl, while AuCl4− acquires electrons to form gold nanoparticles. Various characterization techniques like Ultraviolet–visible spectroscopy (UV-Vis), Atomic-force microscopy (AFM), and Transmission electron microscopy (TEM) were employed to examine and validate the creation and properties of the gold nanoparticles and nanorings. The findings suggest that precise and gradual reduction processes, in conjunction with optimal pH conditions, play a pivotal role in generating nanoring structures. Experiments manipulating optical properties revealed distinct responses in the visible and infrared spectrums, demonstrating the tunability of these nanorings. Detailed examinations of the morphology confirmed the formation of gold nanorings, elucidating their size, distribution, and structural characteristics. These nanorings, characterized by an empty volume enclosed by uniform walls, exhibit promising potential in the realms of Nanomedicine and Nanobiotechnology. In summary, this study presents a chemical synthesis approach using organic reducing agents to produce gold nanorings. The results underscore the significance of controlled and gradual reduction processes in crafting nanoring structures with unique optical traits, offering considerable value across diverse nanotechnological applications.

Keywords: nanoring structures, chemical reduction approach, gold nanoparticles, spectroscopy methods, nano medicine applications

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Authors: Natalia Alzate-Carvajal, Diego A. Acevedo-Guzman, Victor Meza-Laguna, Mario H. Farias, Luis A. Perez-Rey, Edgar Abarca-Morales, Victor A. Garcia-Ramirez, Vladimir A. Basiuk, Elena V. Basiuk

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Direct covalent functionalization of prefabricated free-standing graphene oxide paper (GOP) is considered as the only approach suitable for systematic tuning of thermal, mechanical and electronic characteristics of this important class of carbon nanomaterials. At the same time, the traditional liquid-phase functionalization protocols can compromise physical integrity of the paper-like material up to its total disintegration. To avoid such undesirable effects, we explored the possibility of employing an alternative, solvent-free strategy for facile and nondestructive functionalization of GOP with two representative aliphatic amines, 1-octadecylamine (ODA) and 1,12-diaminododecane (DAD), as well as with two aromatic amines, 1-aminopyrene (AP) and 1,5-diaminonaphthalene (DAN). The functionalization was performed under moderate heating at 150-180 °C in vacuum. Under such conditions, it proceeds through both amidation and epoxy ring opening reactions. Comparative characterization of pristine and amine-functionalized GOP mats was carried out by using Fourier-transform infrared, Raman, and X-ray photoelectron spectroscopy (XPS), thermogravimetric (TGA) and differential thermal analysis, scanning electron and atomic force microscopy (SEM and AFM, respectively). Besides that, we compared the stability in water, wettability, electrical conductivity and elastic (Young's) modulus of GOP mats before and after amine functionalization. The highest content of organic species was obtained in the case of GOP-ODA, followed by GOP-DAD, GOP-AP and GOP-DAN samples. The covalent functionalization increased mechanical and thermal stability of GOP, as well as its electrical conductivity. The magnitude of each effect depends on the particular chemical structure of amine employed, which allows for tuning a given GOP property. Morphological characterization by using SEM showed that, compared to pristine graphene oxide paper, amine-modified GOP mats become relatively ordered layered assemblies, in which individual GO sheets are organized in a near-parallel pattern. Financial support from the National Autonomous University of Mexico (grants DGAPA-IN101118 and IN200516) and from the National Council of Science and Technology of Mexico (CONACYT, grant 250655) is greatly appreciated. The authors also thank David A. Domínguez (CNyN of UNAM) for XPS measurements and Dr. Edgar Alvarez-Zauco (Faculty of Science of UNAM) for the opportunity to use TGA equipment.

Keywords: amines, covalent functionalization, gas-phase, graphene oxide paper

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Authors: Cedillo Ortiz Cesar Isaac, Marañón-Ruiz Virginia-Francisca, Lozano-Alvarez Juan Antonio, Jáuregui-Rincón Juan, Roger Chiu Zarate

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Introduction: The contamination of water with the azo-dye is a problem worldwide as although wastewater contaminate is treated in a municipal sewage system, still contain a considerable amount of dyes. In the present, there are different processes denominated tertiary method in which it is possible to lower the concentration of the dye. One of these methods is by adsorption onto various materials which can be organic or inorganic materials. The xanthan is a biomaterial as removal agents to decrease the dye content in aqueous solution. The Zimm-Bragg model described the experimental isotherms obtained when this biopolymer was used in the removal of textile dyes. Nevertheless, it was not established if a possible correlation between dye structure and removal efficiency exists. In this sense, the principal objective of this report is to propose a qualitative relationship between the structure of three azo-dyes (Congo Red (CR), Methyl Red (MR) and Methyl Orange (MO)) and their removal efficiency from aqueous environment when xanthan are used as dye sequestering agents. Methods: The dyes were subjected to different pH and ionic strength values to obtain the conditions of maximum dye removal. Afterward, these conditions were used to perform the adsorption isotherm as was reported in the previous study in our group. The Zimm-Bragg model was used to describe the experimental data and the parameters of nucleation (Ku) and cooperativity (U) were obtained by optimization using the R statistical software. The spectra from UV-Visible (aqueous solution), Infrared absorption and Raman spectroscopies (dry samples) were obtained from the biopolymer-dye complex. Results: The removal percent with xanthan in each dye are as follows: with CR had 99.98 % when the pH is 12 and ionic strength is 10.12, with MR had 84.79 % when the pH is 9.5 and ionic strength is 43 and finally the MO had 30 % in pH 4 and 72. It can be seen that when xanthan is used to remove the dyes, exists a lower dependence between structure and removal efficiency. This may be due to the different tendency to form aggregates of each dye. This aggregation capacity and the charge of each dye resulting from the pH and ionic strength values of aqueous solutions are key factors in the dye removal. The experimental isotherm of MR was only that adequately described by Zimm-Bragg model. Because with the CR had the 100 % of remove thus is very difficult obtain de experimental isotherm and finally MO had results fluctuating and therefore was impossible get the accurate data. Conclusions: The study of the removal of three dyes with xanthan as dye sequestering agents suggests that aggregation capacity of dyes and the charge resulting from structural characteristics such as molecular weight and functional groups have a relationship with the removal efficiency. Acknowledgements: We are gratefully acknowledged support for this project by Consejo Nacional de Ciencia y Tecnología, México (CONACyT, Grant No. 632694.)

Keywords: adsorption, azo dyes, xanthan gum, Zimm Bragg theory

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Authors: Fatemeh Mohsennezhad

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Air pollution is one of major problems for environment. Providing healthy food and protecting water sources from pollution has been one of the concerns of human societies and decision-making centers so that protecting food from pollution, detecting sources of pollution and measuring them become important. Nutritive and political significance of grape in this area, extensive use of leaf and fruit of this plant and development of urban areas around grape gardens and construction of Tabriz – Miandoab road, which is the most important link between East and West Azarbaijan, led us to examine the impact of this road construction and urban environment pollutants such as lead chromium and cadmium on the quality of this valuable crop. First, the samples were taken from different adjacent places and medium distances from the road, each place being located exactly by Google earth and GPS. Digestion was done through burning dry material and hydrochloric acid and their ashes were analyzed by atomic absorption to determine (Pb, Cr, Cd) accumulations. In this experiments effects of 2 following factors were examined as a variable: Garden distance from the main road with levels 1: For 50 meters, 2: For 120-200 meters, 3: For above 800 meters, and plant organ with levels 1: For fruit, 2: For leaves. At the end, the results were processed by SPSS software. 3.54 ppm, the most lead quantity, was at sample No. 54 in fruits with 800 meters distance from the road and 1.00 ppm was the least lead quantity at sample No. 50 in fruits with 1000 meters from the road. In leaves, the most lead quantity was 19.16 ppm at sample No. 15 with 50 meters distance from the road and the least quantity was 1.41 ppm at sample No. 31 with 50 meters from the road. Pb uptake is significantly different at 50 meters and 200 meters distance. It means that Pb uptake near the main road is the highest. But this result is not true for others elements. Distance has not a meaningful effect on Cr uptake. The result of analysis of variation in distance and plant organ for Cd showed that between fruit and leaf, Cd uptake is significantly different. But distance and interaction between distance and plant organ is not meaningful. There is neither meaningful interaction between these elements uptakes in fruits nor in leaves. If leaves and fruits, assumed all together, showed a very meaningful integration between heavy metal accumulations. It means that each of these elements causes uptake others without considering special organs. In the tested area, it became clear that, from the accumulation of heavy metals perspective, there is no meaningful difference in existing distance between road and garden. There is a meaningful difference among heavy metals accumulation. In other words, increase ratio of one metal to another was different from the resulted differences shown in corresponding graphs. Interaction among elements and distance between garden and road was not meaningful.

Keywords: Vitis vinifera L., phytoremediation, heavy metals accumulation, lead, chromium, cadmium

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Authors: Sujatha Edla

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Introduction: New compounds and possible uses for the bioactive substances produced by freshwater cyanobacteria are constantly being discovered through research. Certain molecules are hazardous to the environment and human health, but others have potential applications in industry, biotechnology, and pharmaceuticals. These discoveries advance our knowledge of the varied functions these microbes perform in different ecosystems. Cyanobacterial silver nanoparticles (AgNPs) have special qualities and possible therapeutic advantages, which make them very promising for a range of medicinal uses. Aim: In our study; the attention was focused on the analysis and characterization of bioactive compounds extracted from freshwater cyanobacteria Planktothricoides raciorskii and its comparative study on Cyanobacteria-mediated silver nanoparticles synthesized by cell-free extract of Planktothricoides raciorskii. Material and Methods: A variety of bioactive secondary metabolites have been extracted, purified, and identified from cyanobacterial species using column chromatography, FTIR, and GC-MS/MS chromatography techniques and evaluated for antibacterial and cytotoxic studies, where the Cyanobacterial silver nanoparticles (CSNPs) were characterized by UV-Vis spectroscopy, scanning electron microscopy (SEM), transmission electron microscopy (TEM), and Fourier transform infrared (FTIR) analysis and were further tested for antibacterial and cytotoxic efficiency. Results: The synthesis of CSNPs was confirmed through visible color change and shift of peaks at 430–445 nm by UV-Vis spectroscopy. The size of CSNPs was between 22 and 34 nm and oval-shaped which were confirmed by SEM and TEM analyses. The FTIR spectra showed a new peak at the range of 3,400–3,460 cm−1 compared to the control, confirming the reduction of silver nitrate. The antibacterial activity of both crude bioactive compound extract and CSNPs showed remarkable activity with Zone of inhibition against E. coli with 9.5mm and 10.2mm, 13mm and 14.5mm against S. paratyphi, 9.2mm and 9.8mm zone of inhibition against K. pneumonia by both crude extract and CSNPs, respectively. The cytotoxicity as evaluated by extracts of Planktothricoides raciorskii against MCF7-Human Breast Adenocarcinoma cell line and HepG2- Human Hepatocellular Carcinoma cell line employing MTT assay gave IC50 value of 47.18ug/ml, 110.81ug/ml against MCF7cell line and HepG2 cell line, respectively. The cytotoxic evaluation of Planktothricoides raciorskii CSNPs against the MCF7cell line was 43.37 ug/ml and 20.88 ug/ml against the HepG2 cell line. Our ongoing research in this field aims to uncover the full therapeutic potential of cyanobacterial silver nanoparticles and address any associated challenges.

Keywords: cyanobacteria, silvernanoparticles, pharmaceuticals, bioactive compounds, cytotoxic

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Authors: M. Khorshed Alam, H. Takaba

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The catalytic properties of metal usually change by intermixturing with another metal in polymer electrolyte fuel cells. Pt-Ru alloy is one of the much-talked used alloy to enhance the CO oxidation. In this work, we have investigated the CO coverage on the Pt2Ru3 nanoparticle with different atomic conformation of Pt and Ru using a combination of material informatics with computational chemistry. Density functional theory (DFT) calculations used to describe the adsorption strength of CO and H with different conformation of Pt Ru ratio in the Pt2Ru3 slab surface. Then through the Monte Carlo (MC) simulations we examined the segregation behaviour of Pt as a function of surface atom ratio, subsurface atom ratio, particle size of the Pt2Ru3 nanoparticle. We have constructed a regression equation so as to reproduce the results of DFT only from the structural descriptors. Descriptors were selected for the regression equation; xa-b indicates the number of bonds between targeted atom a and neighboring atom b in the same layer (a,b = Pt or Ru). Terms of xa-H2 and xa-CO represent the number of atoms a binding H2 and CO molecules, respectively. xa-S is the number of atom a on the surface. xa-b- is the number of bonds between atom a and neighboring atom b located outside the layer. The surface segregation in the alloying nanoparticles is influenced by their component elements, composition, crystal lattice, shape, size, nature of the adsorbents and its pressure, temperature etc. Simulations were performed on different size (2.0 nm, 3.0 nm) of nanoparticle that were mixing of Pt and Ru atoms in different conformation considering of temperature range 333K. In addition to the Pt2Ru3 alloy we also considered pure Pt and Ru nanoparticle to make comparison of surface coverage by adsorbates (H2, CO). Hence, we assumed the pure and Pt-Ru alloy nanoparticles have an fcc crystal structures as well as a cubo-octahedron shape, which is bounded by (111) and (100) facets. Simulations were performed up to 50 million MC steps. From the results of MC, in the presence of gases (H2, CO), the surfaces are occupied by the gas molecules. In the equilibrium structure the coverage of H and CO as a function of the nature of surface atoms. In the initial structure, the Pt/Ru ratios on the surfaces for different cluster sizes were in range of 0.50 - 0.95. MC simulation was employed when the partial pressure of H2 (PH2) and CO (PCO) were 70 kPa and 100-500 ppm, respectively. The Pt/Ru ratios decrease as the increase in the CO concentration, without little exception only for small nanoparticle. The adsorption strength of CO on the Ru site is higher than the Pt site that would be one of the reason for decreasing the Pt/Ru ratio on the surface. Therefore, our study identifies that controlling the nanoparticle size, composition, conformation of alloying atoms, concentration and chemical potential of adsorbates have impact on the steadiness of nanoparticle alloys which ultimately and also overall catalytic performance during the operations.

Keywords: anode catalysts, fuel cells, material informatics, Monte Carlo

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Authors: Nidhi Sharotri, Dhiraj Sud

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Water pollution by pesticides constitutes a serious ecological problem due to their potential toxicity and bioaccumulation. The widespread use of pesticides in industry and agriculture along with their resistance to natural decomposition, biodegradation, chemical and photochemical degradation under typical environmental conditions has resulted in the emergence of these chemicals and their transformed products in natural water. Among AOP’s, heterogeneous photocatalysis using TiO2 as photocatalyst appears as the most emerging destructive technology for mineralization of the pollutant in aquatic streams. Among the various semiconductors (TiO2, ZnO, CdS, FeTiO3, MnTiO3, SrTiO2 and SnO2), TiO2 has proven to be the most efficient photocatalyst for environmental applications due to its biological and chemical inertness, high photo reactivity, non-toxicity, and photo stability. Semiconductor photocatalysts are characterized by an electronic band structure in which valence band and conduction band are separated by a band gap, i.e. a region of forbidden energy. Semiconductor based photocatalysts produces e-/h+ pairs which have been employed for degradation of organic pollutants. The present paper focuses on modification of TiO2 photocatalyst in order to shift its absorption edge towards longer wavelength to make it active under natural light. Semiconductor TiO2 photocatalysts was prepared by doping with anion (N), cation (Mn) and double doped (Mn, N) using greener approach. Titanium isopropoxide is used as titania precursor and ethanedithiol, hydroxyl amine hydrochloride, manganous chloride as sulphur, nitrogen and manganese precursors respectively. Synthesized doped TiO2 nanomaterials are characterized for surface morphology (SEM, TEM), crystallinity (XRD) and optical properties (absorption spectra and band gap). EPR data confirms the substitutional incorporation of Mn2+ in TiO2 lattice. The doping influences the phase transformation of rutile and anatase phase crystal and thereby the absorption spectrum changes were observed. The effect of variation of reaction parameters such as solvent, reaction time and calcination temperature on the yield, surface morphology and optical properties was also investigated. The TEM studies show the particle size of nanomaterials varies from 10-50 nm. The calculated band gap of nanomaterials varies from 2.30-2.60 eV. The photocatalytic degradation of organic pollutant organophosphate pesticide (Quinalphos) has been investigated by studying the changes in UV absorption spectrum and the promising results were obtained under visible light. The complete mineralization of quinalphos has occurred as no intermediates were recorded after 8 hrs of degradation confirmed from the HPLC studies.

Keywords: quinalphos, doped-TiO2, mineralization, EPR

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Authors: Ram Mohan, Mahendran Samykano, Shyam Aravamudhan

Abstract:

Metallic nanowires with sub-micron and hundreds of nanometer diameter have a diversity of applications in nano/micro-electromechanical systems (NEMS/MEMS). Characterizing the mechanical properties of such sub-micron and nano-scale metallic nanowires are tedious; require sophisticated and careful experimentation to be performed within high-powered microscopy systems (scanning electron microscope (SEM), atomic force microscope (AFM)). Also, needed are nanoscale devices for placing the nanowires; loading them with the intended conditions; obtaining the data for load–deflection during the deformation within the high-powered microscopy environment poses significant challenges. Even picking the grown nanowires and placing them correctly within a nanoscale loading device is not an easy task. Mechanical characterizations through experimental methods for such nanowires are still very limited. Various techniques at different levels of fidelity, resolution, and induced errors have been attempted by material science and nanomaterial researchers. The methods for determining the load, deflection within the nanoscale devices also pose a significant problem. The state of the art is thus still at its infancy. All these factors result and is seen in the wide differences in the characterization curves and the reported properties in the current literature. In this paper, we discuss and present our experimental method, results, and discussions of uniaxial tensile loading and the development of subsequent stress–strain characteristics curves for Nickel nanowires. Nickel nanowires in the diameter range of 220–270 nm were obtained in our laboratory via an electrodeposition method, which is a solution based, template method followed in our present work for growing 1-D Nickel nanowires. Process variables such as the presence of magnetic field, its intensity; and varying electrical current density during the electrodeposition process were found to influence the morphological and physical characteristics including crystal orientation, size of the grown nanowires1. To further understand the correlation and influence of electrodeposition process variables, associated formed structural features of our grown Nickel nanowires to their mechanical properties, careful experiments within scanning electron microscope (SEM) were conducted. Details of the uniaxial tensile characterization, testing methodology, nanoscale testing device, load–deflection characteristics, microscopy images of failure progression, and the subsequent stress–strain curves are discussed and presented.

Keywords: uniaxial tensile characterization, nanowires, electrodeposition, stress-strain, nickel

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Authors: S. E. Mohmad-Saberi, W. Song, N. Oliver, M. Adrian, T.C. Hsu, A. Darbyshire

Abstract:

Biodegradable polyurethane (PU) has emerged as a potential material to promote repair and regeneration of damaged/diseased tissues in heart valve regeneration due to its excellent biomechanical profile. Understanding the effects of sterilization on their properties is vital since they are more sensitive and more critical of porous structures compared to bulk ones. In this study, the effects of low concentration of hydrogen peroxide (H₂O₂) solution sterilization has been investigated to determine whether the procedure would be efficient and non-destructive to porous three-dimensional (3D) elastomeric nanocomposite, polyhedral oligomeric silsesquioxane-terminated poly (ethylene-diethylene glycol succinate-sebacate) urea-urethane (POSS-EDSS-PU) scaffold. All the samples were tested for sterility following sterilization using phosphate buffer saline (PBS) as control and 5 % v/v H₂O₂ solution. The samples were incubated in tryptic soy broth for the cultivation of microorganisms under agitation at 37˚C for 72 hours. The effects of the 5 % v/v H₂O₂ solution sterilization were evaluated in terms of morphology, chemical and mechanical properties using scanning electron microscopy (SEM), Fourier transform infrared (FTIR) and tensile tester apparatus. Toxicity effects of the 5 % v/v H₂O₂ solution decontamination were studied by in vitro cytotoxicity test, where the cellular responses of human dermal fibroblast (HDF) were examined. A clear, uncontaminated broth using 5 % v/v H₂O₂ solution method indicated efficient sterilization after 3 days, while the non-sterilized control shows clouding broth indicated contamination. The morphology of 3D POSS-EDSS-PU scaffold appeared to have similar morphology after sterilization with 5 % v/v H₂O₂ solution regarding of pore size and surface. FTIR results show that the sterilized samples and non-sterilized control share the same spectra pattern, confirming no significant alterations over the surface chemistry. For the mechanical properties of the H₂O₂ solution-treated scaffolds, the tensile strain was not significantly decreased, however, become significantly stiffer after the sterilization. No cytotoxic effects were observed after the 5 % v/v H₂O₂ solution sterilization as confirmed by cell viability assessed by Alamar Blue assay. The results suggest that low concentration of 5 % v/v hydrogen peroxide solution can be used as an alternative method for sterilizing biodegradable 3D porous scaffold with micro/nano-architecture without structural deformation. This study provides the understanding of the sterilization effects on biomechanical profile and cell proliferation of 3D POSS-EDSS-PU scaffolds.

Keywords: biodegradable, hydrogen peroxide solution, POSS-EDSS-PU, sterilization

Procedia PDF Downloads 153

Authors: Raj Kumar, Prem Felix Siril

Abstract:

The poor aqueous solubility of many pharmaceutical drugs and potential drug candidates is a big challenge in drug development. Nanoformulation of such candidates is one of the major solutions for the delivery of such drugs. We initially developed the evaporation assisted solvent-antisolvent interaction (EASAI) method. EASAI method is use full to prepared nanoparticles of poor water soluble drugs with spherical morphology and particles size below 100 nm. However, to further improve the effect formulation to reduce number of dose and side effect it is important to control the delivery of drugs. However, many drug delivery systems are available. Among the many nano-drug carrier systems, solid lipid nanoparticles (SLNs) have many advantages over the others such as high biocompatibility, stability, non-toxicity and ability to achieve controlled release of drugs and drug targeting. SLNs can be administered through all existing routes due to high biocompatibility of lipids. SLNs are usually composed of lipid, surfactant and drug were encapsulated in lipid matrix. A number of non-steroidal anti-inflammatory drugs (NSAIDs) have poor bioavailability resulting from their poor aqueous solubility. In the present work, SLNs loaded with NSAIDs such as Nabumetone (NBT), Ketoprofen (KP) and Ibuprofen (IBP) were successfully prepared using different lipids and surfactants. We studied and optimized experimental parameters using a number of lipids, surfactants and NSAIDs. The effect of different experimental parameters such as lipid to surfactant ratio, volume of water, temperature, drug concentration and sonication time on the particles size of SLNs during the preparation using hot-melt sonication was studied. It was found that particles size was directly proportional to drug concentration and inversely proportional to surfactant concentration, volume of water added and temperature of water. SLNs prepared at optimized condition were characterized thoroughly by using different techniques such as dynamic light scattering (DLS), field emission scanning electron microscopy (FESEM), transmission electron microscopy (TEM), atomic force microscopy (AFM), X-ray diffraction (XRD) and differential scanning calorimetry and Fourier transform infrared spectroscopy (FTIR). We successfully prepared the SLN of below 220 nm using different lipids and surfactants combination. The drugs KP, NBT and IBP showed 74%, 69% and 53% percentage of entrapment efficiency with drug loading of 2%, 7% and 6% respectively in SLNs of Campul GMS 50K and Gelucire 50/13. In-vitro drug release profile of drug loaded SLNs is shown that nearly 100% of drug was release in 6 h.

Keywords: nanoparticles, delivery, solid lipid nanoparticles, hot-melt sonication, poor water soluble drugs, solubility, bioavailability

Procedia PDF Downloads 304