Search results for: crystal column

Authors: Martina Santobuono, Wing Sze Chan, Elettra D'Amico, Henriette Selck

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Chemicals in modern society are fundamental in many different aspects of daily human life. We use a wide range of substances, including polychlorinated compounds, pesticides, plasticizers, and pharmaceuticals, to name a few. These compounds are excessively produced, and this has led to their introduction to the environment and food resources. Municipal and industrial effluents, landfills, and agricultural runoffs are a few examples of sources of chemical pollution. Many of these compounds, such as pharmaceuticals, have been proven to mimic or alter the performance of the hormone system, thus disrupting its normal function and altering the behavior and reproductive capability of non-target organisms. Antidepressants are pharmaceuticals commonly detected in the environment, usually in the range of ng L⁻¹ and µg L⁻¹. Since they are designed to have a biological effect at low concentrations, they might pose a risk to the native species, especially if exposure lasts for long periods. Hydrophobic antidepressants, like the selective serotonin reuptake inhibitor (SSRI) Sertraline, can sorb to the particles in the water column and eventually accumulate in the sediment compartment. Thus, deposit-feeding organisms may be at particular risk of exposure. The polychaete Capitella teleta is widespread in estuarine organically enriched sediments, being a key deposit-feeder involved in geochemistry processes happening in sediments. Since antidepressants are neurotoxic chemicals and endocrine disruptors, the aim of this work was to test if sediment-associated Sertraline impacts burrowing- and feeding behavior as well as reproduction capability in Capitella teleta in a chronic exposure set-up, which could better mimic what happens in the environment. 7 days old juveniles were selected and exposed to different concentrations of Sertraline for an entire generation until the mature stage was reached. This work was able to show that some concentrations of Sertraline altered growth and the time of first reproduction in Capitella teleta juveniles, potentially disrupting the population’s capability of survival. Acknowledgments: This Ph.D. position is part of the CHRONIC project “Chronic exposure scenarios driving environmental risks of Chemicals”, which is an Innovative Training Network (ITN) funded by the European Union’s Horizon 2020 research and innovation program under the Marie Sklodowska-Curie Actions (MSCA).

Keywords: antidepressants, Capitella teleta, chronic exposure, endocrine disruption, sublethal endpoints, neurotoxicity

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Authors: A. Mulry, C. Kealey, D. B. Brady

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Planktonic bacteria can form biofilms which are microbial aggregates embedded within a matrix of extracellular polymeric substances (EPS). They can be found attached to abiotic or biotic surfaces. Biofilms are responsible for oral diseases such as dental caries, gingivitis and the progression of periodontal disease. Biofilms can resist 500 to 1000 times the concentration of biocides and antibiotics used to kill planktonic bacteria. Biofilm development on oral surfaces involves four stages, initial attachment, early development, maturation and dispersal of planktonic cells. The Minimum Inhibitory Concentration (MIC) was determined using a range of saturated and unsaturated fatty acids using the resazurin assay, followed by serial dilution and spot plating on BHI agar plates to establish the Minimum Bactericidal Concentration (MBC). Log reduction of bacteria was also evaluated for each fatty acid. The Minimum Biofilm Inhibition Concentration (MBIC) was determined using crystal violet assay in 96 well plates on forming and pre-formed S. mutans biofilms using BHI supplemented with 1% sucrose. Saturated medium-chain fatty acids Octanoic (C8.0), Decanoic (C10.0) and Undecanoic acid (C11.0) do not display strong antibiofilm properties; however, Lauric (C12.0) and Myristic (C14.0) display moderate antibiofilm properties with 97.83% and 97.5% biofilm inhibition with 1000 µM respectively. Monounsaturated, Oleic acid (C18.1) and polyunsaturated large chain fatty acids, Linoleic acid (C18.2) display potent antibiofilm properties with biofilm inhibition of 99.73% at 125 µM and 100% at 65.5 µM, respectively. Long-chain polyunsaturated Omega-3 fatty acids α-Linoleic (C18.3), Eicosapentaenoic Acid (EPA) (C20.5), Docosahexaenoic Acid (DHA) (C22.6) have displayed strong antibiofilm efficacy from concentrations ranging from 31.25-250µg/ml. DHA is the most promising antibiofilm agent with an MBIC of 99.73% with 15.625µg/ml. This may be due to the presence of six double bonds and the structural orientation of the fatty acid. To conclude, fatty acids displaying the most antimicrobial activity appear to be medium or long-chain unsaturated fatty acids containing one or more double bonds. Most promising agents include Omega-3-fatty acids Linoleic, α-Linoleic, EPA and DHA, as well as Omega-9 fatty acid Oleic acid. These results indicate that fatty acids have the potential to be used as antimicrobials and antibiofilm agents against S. mutans. Future work involves further screening of the most potent fatty acids against a range of bacteria, including Gram-positive and Gram-negative oral pathogens. Future work will involve incorporating the most effective fatty acids onto dental implant devices to prevent biofilm formation.

Keywords: antibiofilm, biofilm, fatty acids, S. mutans

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Authors: Kazi Rizvan, Yamin Rekhu

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Due to high competitiveness in industries throughout the world, every industry is trying hard to utilize all their resources to keep their productivity as high as possible. Many tools have been being used to ensure smoother flow of an operation, to balance tasks, to maintain proper schedules for tasks, to maintain proper sequence for tasks, to reduce unproductive time. All of these tools are used to augment productivity within an industry. Kanban board is one of them and of the many important tools of lean production system. Kanban Board is a visual depiction of the status of tasks. Kanban board shows the actual status of the tasks. It conveys the progress and issues of tasks as well. Using Kanban Board, tasks can be distributed among workers and operation targets can be visually represented to them. In this paper, an example of Kanban board from the aspects of Brothers Furniture Limited was taken and how the Kanban board system was implemented, how the board was designed and how it was made easily perceivable for the less literate or illiterate workers. The Kanban board was designed for the packing section of Brothers Furniture Limited. It was implemented for the purpose of representing the tasks flow to the workers and to mitigate the time that was wasted while the workers remained wondering about what task they should start after they finish one. Kanban board subsumed seven columns and there was a column for comments where if any problem occurred during working on the tasks. Kanban board was helpful for the workers as the board showed the urgency of the tasks. It was also helpful for the store section as they could understand which products and how much of them could be delivered to store at any certain time. Kanban board had all the information centralized which is why the work-flow got paced up and idle time was minimized. Regardless of many workers being illiterate or less literate, Kanban board was still explicable for the workers as the Kanban cards were colored. Since the significance of colors can be conveniently interpretable to them, colored cards helped a great deal in that matter. Hence, the illiterate or less literate workers didn’t have to spend time wondering about the significance of the cards. Even when the workers weren’t told the significance of the colored cards, they could grow a feeling about their meaning as colors can trigger anyone’s mind to perceive the situation. As a result, the board elucidated the workers about what board required them to do, when to do and what to do next. Kanban board alleviated excessive time between tasks by setting day-plan for targeted tasks and it also reduced time during tasks as the workers were acknowledged of forthcoming tasks for a day. Being very specific to the tasks, Kanban board helped the workers become more focused on their tasks helped them do their job with more perfection. As a result, The Kanban board helped achieve a 8.75% increase in productivity than the productivity before the Kanban board was implemented.

Keywords: color, Kanban Board, Lean Tool, literacy, packing, productivity

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Authors: Wael M. Rabeh, Cesar Carrasco-Lopez, Juliana C. Ferreira, Pance Naumov

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Bioluminescence, the emission of light from a biological process, is found in various living organisms including bacteria, fireflies, beetles, fungus and different marine organisms. Luciferase is an enzyme that catalyzes a two steps oxidation of luciferin in the presence of Mg2+ and ATP to produce oxyluciferin and releases energy in the form of light. The luciferase assay is used in biological research and clinical applications for in vivo imaging, cell proliferation, and protein folding and secretion analysis. The luciferase enzyme consists of two domains, a large N-terminal domain (1-436 residues) that is connected to a small C-terminal domain (440-544) by a flexible loop that functions as a hinge for opening and closing the active site. The two domains are separated by a large cleft housing the active site that closes after binding the substrates, luciferin and ATP. Even though all insect luciferases catalyze the same chemical reaction and share 50% to 90% sequence homology and high structural similarity, they emit light of different colors from green at 560nm to red at 640 nm. Currently, the majority of the structural and biochemical studies have been conducted on green-emitting firefly luciferases. To address the color emission mechanism, we expressed and purified two luciferase enzymes with blue-shifted green and red emission from indigenous Brazilian species Amydetes fanestratus and Phrixothrix, respectively. The two enzymes naturally emit light of different colors and they are an excellent system to study the color-emission mechanism of luciferases, as the current proposed mechanisms are based on mutagenesis studies. Using a vapor-diffusion method and a high-throughput approach, we crystallized and solved the crystal structure of both enzymes, at 1.7 Å and 3.1 Å resolution respectively, using X-ray crystallography. The free enzyme adopted two open conformations in the crystallographic unit cell that are different from the previously characterized firefly luciferase. The blue-shifted green luciferase crystalized as a monomer similar to other luciferases reported in literature, while the red luciferases crystalized as an octamer and was also purified as an octomer in solution. The octomer conformation is the first of its kind for any insect’s luciferase, which might be relate to the red color emission. Structurally designed mutations confirmed the importance of the transition between the open and close conformations in the fine-tuning of the color and the characterization of other interesting mutants is underway.

Keywords: bioluminescence, enzymology, structural biology, x-ray crystallography

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Authors: Muhammad Yasir Tarar

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Background: Intraarticular steroid injections are an effective option in alleviating the symptoms of conditions like osteoarthritis, rheumatoid arthritis, crystal arthropathy, and rotator cuff tendinopathy. Most of these injections are conducted in the elderly who are on polypharmacy, including anticoagulants at times. Up to 6% of patients aged 80-84 years have been reported to be taking Warfarin. The literature availability on safety quotient for patients undergoing intraarticular injections on Warfarin is scarce. It has remained debatable over the years which approach is safe for these patients. Continuing warfarin has a theoretical bleeding risk, and stopping it can lead to even severe life-threatening thromboembolic events in high-risk patients. Objectives: To evaluate the risk of bleeding complications in patients on warfarin undergoing intraarticular injections or arthrocentesis. Study Design & Methods: A literature search of MEDLINE (1946 to present), EMBASE (1974 to present), and Cochrane CENTRAL (1988 to present) databases were conducted using any combination of the keywords, Injection, Knee, Shoulder, Joint, Intraarticular, arthrocentesis, Warfarin, and Anticoagulation in November 2020 for articles published in any language with no publication year limit. The study inclusion criteria included reporting on the rate of bleeding complications following injection of the knee or shoulder in patients on warfarin treatment. Randomized control trials and prospective and retrospective study designs were included. An electronic standardized Performa for data extraction was made. The Preferred Reporting Items for Systematic Review and Meta-Analyses (PRISMA) the methodology was used. The articles were appraised using the methodological index for nonrandomized studies. The Cochrane Risk of Bias Tool used to assess the risk of bias in included RCTs and the MINORS tool for assessment of bias in observational studies. Results: The search of databases resulted in a total of 852 articles. Relevant articles as per the inclusion criteria were shortlisted, 7 articles deemed suitable to be include. A total of 1033 joints sample size was undertaken with specified knee and shoulder joints of a total of 820. Only 6 joints had bleeding complications, 5 early bleeding at the time of injection or aspiration, and one late bleeding complication with INR of 5, additionally, 2 patients complained of bruising, 3 of pain, and 1 managed for infection. Conclusions: The results of the metanalysis show that it is relatively safe to perform intraarticular injections in patients on Warfarin regardless of the INR range.

Keywords: arthrocentesis, warfarin, bleeding, injection

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Authors: Lina Lauciene, Vaida Andruleviciute, Ingrida Sinkeviciene, Mindaugas Malakauskas, Loreta Serniene

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Dairy product manufacturers constantly are looking for new markets for their production. And in most cases, the problem of product compliance with the composition requirements of foreign products is highlighted. This is especially true of the composition of milk fat in dairy products. It is well known that there are many factors such as feeding ratio, season, cow breed, stage of lactation that affect the fatty acid composition in milk. However, there is less evidence on the impact of the technological process on the composition of fatty acids in raw milk and products made from it. In this study the influence of the technological process on fat composition in 82% fat butter, 15% fat curd, 3.6% fat yogurt and 2.5% fat UHT milk was determined. The samples were collected at each stage of production, starting with raw milk and ending with the final product in the Lithuanian milk-processing company. Fatty acids methyl esters were quantified using a GC (Clarus 680, Perkin Elmer) equipped with flame ionization detector (FID) and a capillary column SP-2560, 100 m x 0.25 mm id x 0.20 µm. Fatty acids peaks were identified using Supelco® 37 Component FAME Mix. The concentration of each fatty acid was expressed in percent of the total fatty acid amount. In the case of UHT milk production, it was compared raw milk, cream, milk mixture, and UHT milk but significant differences were not estimated between these stages. Analyzing stages of the yogurt production (raw milk, pasteurized milk, and milk with a starter culture and yogurt), no significant changes were detected between stages as well. A slight difference was observed with C4:0 - a percentage of this fatty acid was less (p=0.053) in the final stage than in milk with the starter culture. During butter production, the composition of fatty acids in raw cream, buttermilk, and butter did not change significantly. Only C14:0 decreased in the butter then compared to buttermilk. The curd fatty acid analysis showed the increase of C6:0, C8:0, C10:0, C11:0, C12:0 C14:0 and C17:0 at the final stage when compared to raw milk, cream, milk mixture, and whey. Meantime the increase of C18:1n9c (in comparison with milk mixture and curd) and C18:2n6c (in comparison with raw milk, milk mixture, and curd) was estimated in cream. The results of this study suggest that the technological process did not affect the composition of fatty acids in UHT milk, yogurt, butter, and curd but had the impact on the concentration of individual fatty acids. In general, all of the fatty acids from the raw milk were converted into the final product, only some of them slightly changed the concentration. Therefore, in order to ensure an appropriate composition of certain fatty acids in the final product, producers must carefully choose the raw milk. Acknowledgment: This research was funded by Lithuanian Ministry of Agriculture (No. MT-17-13).

Keywords: dairy products, fat composition, fatty acids, technological process

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Authors: Ramin Hosseinnezhad, Iurii Vozniak, Andrzej Galeski

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Shear-induced crystallization, originated from orientation of chains along the flow direction, is an inevitable part of most polymer processing technologies. It plays a dominant role in determining the final product properties and is affected by many factors such as shear rate, cooling rate, total strain, etc. Investigation of the shear-induced crystallization process become of great importance for preparation of nanocomposite, which requires crystallization of nanofibrous sheared inclusions at higher temperatures. Thus, the effects of shear time, shear rate, and also thermal condition of cooling on crystallization of two aliphatic-aromatic copolyesters have been investigated. This was performed using Linkam optical shearing system (CSS450) for both Ecoflex® F Blend C1200 produced by BASF and synthesized copolyester of butylene terephthalate and a mixture of butylene esters: adipate, succinate, and glutarate, (PBASGT), containing 60% of aromatic comonomer. Crystallization kinetics of these biodegradable copolyesters was studied at two different conditions of shearing. First, sample with a thickness of 60µm was heated to 60˚C above its melting point and subsequently subjected to different shear rates (100–800 sec-1) while cooling with specific rates. Second, the same type of sample was cooled down when shearing at constant temperature was finished. The intensity of transmitted depolarized light, recorded by a camera attached to the optical microscope, was used as a measure to follow the crystallization. Temperature dependencies of conversion degree of samples during cooling were collected and used to determine the half-temperature (Th), at which 50% conversion degree was reached. Shearing ecoflex films for 45 seconds with a shear rate of 100 sec-1 resulted in significant increase of Th from 56˚C to 70˚C. Moreover, the temperature range for the transition of molten samples to crystallized state decreased from 42˚C to 20˚C. Comparatively low shift of 10˚C in Th towards higher temperature was observed for PBASGT films at shear rate of 600 sec-1 for 45 seconds. However, insufficient melt flow strength and non-laminar flow due to Taylor vortices was a hindrance to reach more elevated Th at very high shear rates (600–800 sec-1). The shift in Th was smaller for the samples sheared at a constant temperature and subsequently cooled down. This may be attributed to the longer time gap between cessation of shearing and the onset of crystallization. The longer this time gap, the more possibility for crystal nucleus to re-melt at temperatures above Tm and for polymer chains to recoil and relax. It is found that the crystallization temperature, crystallization induction time and spherulite growth of aliphatic-aromatic copolyesters are dramatically influenced by both the cooling rate and the shear imposed during the process.

Keywords: induced crystallization, shear rate, aliphatic-aromatic copolyester, ecoflex

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Authors: Gopala Krishna Darbha

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Microplastics (MPs) are secondary fragments of large-sized plastic debris released into the environment and fall in the size range of less than 5 mm. Though reports indicate the abundance of MPs in both riverine and soil environments, their fate is still not completely understood due to the complexity of natural conditions. Mineral particles are ubiquitous in the rivers and may play a vital role in accumulating MPs to the riverbed, thus affecting the benthic life and posing a threat to the river's health. Apart, the chemistry (pH, ionic strength, humics) at the interface can be very prominent. The MPs can also act as potential vectors to transport other contaminants in the environment causing secondary water pollution. The present study focuses on understanding the interaction of MPs with weathering sequence of minerals (feldspar, kaolinite and gibbsite) under batch mode under relevant environmental and natural conditions. Simultaneously, we performed stability studies and transport (column) experiments to understand the mobility of MPs under varying soil solutions (SS) chemistry and the influence of contaminants (CuO nanoparticles). Results showed that the charge and morphology of the gibbsite played an significant role in sorption of NPs (108.1 mg/g) compared to feldspar (7.7 mg/g) and kaolinite (11.9 mg/g). The Fourier transform infrared spectroscopy data supports the complexation of NPs with gibbsite particles via hydrogen bonding. In case of feldspar and kaolinite, a weak interaction with NPs was observed which can be due to electrostatic repulsions and low surface area to volume ration of the mineral particles. The study highlights the enhanced mobility in presence of feldspar and kaolinite while gibbsite rich zones can cause entrapment of NPs accumulating in the riverbeds. In the case of soils, in the absence of MPs, a very high aggregation of CuO NPs observed in SS extracted from black, lateritic, and red soils, which can be correlated with ionic strength (IS) and type of ionic species. The sedimentation rate (Ksed(1/h)) for CuO NPs was >0.5 h−1 in the case of these SS. Interestingly, the stability and sedimentation behavior of CuO NPs varied significantly in the presence of MPs. The Ksed for CuO NPs decreased to half and found <0.25 h−1 in the presence of MPs in all SS. C/C0 values in breakthrough curves increased drastically (black < alluvial < laterite < red) in the presence of MPs. Results suggest that the release of MPs in the terrestrial ecosystem is a potential threat leading to increased mobility of metal nanoparticles in the environment.

Keywords: microplastics, minerals, sorption, soils

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Authors: Attila Kiss, Erzsébet Némedi, Zoltán Naár

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As natural prebiotic (non-digestible) carbohydrates stimulate the growth of colon microflora and contribute to maintain the health of the host, analytical studies aiming at revealing the chemical behavior of these beneficial food components came to the forefront of interest. Food processing (especially baking) may lead to a significant conversion of the parent compounds, hence it is of utmost importance to characterize the transformation patterns and the plausible decomposition products formed by thermal degradation. The relevance of this work is confirmed by the wide-spread use of these carbohydrates (fructo-oligosaccharides, cyclodextrins, raffinose and resistant starch) in the food industry. More and more functional foodstuffs are being developed based on prebiotics as bioactive components. 12 different types of oligosaccharides have been investigated in order to reveal their thermal degradation characteristics. Different carbohydrate derivatives (D-fructose and D-glucose oligomers and polymers) have been exposed to elevated temperatures (150 °C 170 °C, 190 °C, 210 °C, and 220 °C) for 10 min. An advanced HPLC method was developed and used to identify the decomposition products of carbohydrates formed as a consequence of thermal treatment. Gradient elution was applied with binary solvent elution (acetonitrile, water) through amine based carbohydrate column. Evaporative light scattering (ELS) proved to be suitable for the reliable detection of the UV/VIS inactive carbohydrate degradation products. These experimental conditions and applied advanced techniques made it possible to survey all the formed intermediers. Change in oligomer distribution was established in cases of all studied prebiotics throughout the thermal treatments. The obtained results indicate increased extent of chain degradation of the carbohydrate moiety at elevated temperatures. Prevalence of oligomers with shorter chain length and even the formation of monomer sugars (D-glucose and D-fructose) might be observed at higher temperatures. Unique oligomer distributions, which have not been described previously are revealed in the case of each studied, specific carbohydrate, which might result in various prebiotic activities. Resistant starches exhibited high stability when being thermal treated. The degradation process has been modeled by a plausible reaction mechanism, in which proton catalyzed degradation and chain cleavage take place.

Keywords: prebiotics, thermal degradation, fructo-oligosaccharide, HPLC, ELS detection

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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: Crystal Hoole

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Employee well-being has become an area of concern for top executives and organizations worldwide. In developing countries such as South Africa, and especially in the educational sector, employees have to deal with anxiety, stress, fear, student protests, political and economic turmoil and excessive work demands on a daily basis. Research has shown that workplaces with higher resilience and better well-being strategies also report higher productivity, increased innovation, better employee retention and better employee engagement. Many organisations offer standard employee assistance programs and once-off short interventions. However, most of these well-being initiatives are perceived as ineffective. Some of the criticism centers around a lack of holistic well-being approaches, no proof of the success of well-being initiatives, not being part of the organization’s strategies and a lack of genuine leadership support. This study attempts to illustrate how a holistic well-being intervention, over a period of 100 days, is far more effective in impacting organizational outcomes. A quasi-experimental design, with a pre-test and pro-test design with a randomization strategy, will be used. Measurements of organizational outcomes are taken at three-time points throughout the study, before, middle and after. The constructs that will be measured are employee engagement, psychological well-being, organizational culture and trust, and perceived stress. The well-being is imitative follows a salutogenesis approach and is aimed at building resilience through focusing on six focal areas, namely sleep, mindful eating, exercise, love, gratitude and appreciation, breath work and mindfulness, and finally, purpose. Certain organizational constructs, including employee engagement, psychological well-being, organizational culture and trust and perceived stress, will be measured at three-time points during the study, namely before, middle and after. A quasi-experimental, pre-test and post-test design will be applied, also using a randomization strategy to limit potential bias. Repeated measure ANCOVA will be used to determine whether any change occurred over the period of 100 days. The study will take place in a Higher Education institution in South Africa. The sample will consist of academic and administrative staff. Participants will be assigned to a test and control group. All participants will complete a survey measuring employee engagement, psychological well-being, organizational culture and trust, and perceived stress. Only the test group will undergo the well-being intervention. The study envisages contributing on several levels: Firstly, the study hopes to find a positive increase in the various well-being indicators of the participants who participated in the study and secondly to illustrate that a longer more holistic approach is successful in improving organisational success (as measured in the various organizational outcomes).

Keywords: wellbeing, resilience, organizational success, intervention

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Authors: Kulin Dave, Kapil Mohan

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Earthquakes are considered to be the most destructive rapid-onset disasters human beings are exposed to. The amount of loss it brings in is sufficient to take careful considerations for designing of structures and facilities. Seismic Hazard Analysis is one such tool which can be used for earthquake resistant design. Ground Response Analysis is one of the most crucial and decisive steps for seismic hazard analysis. Rapar district of Kutch, Gujarat falls in Zone 5 of earthquake zone map of India and thus has high seismicity because of which it is selected for analysis. In total 8 bore-log data were studied at different locations in and around Rapar district. Different soil engineering properties were analyzed and relevant empirical correlations were used to calculate maximum shear modulus (Gmax) and shear wave velocity (Vs) for the soil layers. The soil was modeled using Pressure-Dependent Modified Kodner Zelasko (MKZ) model and the reference curve used for fitting was Seed and Idriss (1970) for sand and Darendeli (2001) for clay. Both Equivalent linear (EL), as well as Non-linear (NL) ground response analysis, has been carried out with Masing Hysteretic Re/Unloading formulation for comparison. Commercially available DEEPSOIL v. 7.0 software is used for this analysis. In this study an attempt is made to quantify ground response regarding generated acceleration time-history at top of the soil column, Response spectra calculation at 5 % damping and Fourier amplitude spectrum calculation. Moreover, the variation of Peak Ground Acceleration (PGA), Maximum Displacement, Maximum Strain (in %), Maximum Stress Ratio, Mobilized Shear Stress with depth is also calculated. From the study, PGA values estimated in rocky strata are nearly same as bedrock motion and marginal amplification is observed in sandy silt and silty clays by both analyses. The NL analysis gives conservative results of maximum displacement as compared to EL analysis. Maximum strain predicted by both studies is very close to each other. And overall NL analysis is more efficient and realistic because it follows the actual hyperbolic stress-strain relationship, considers stiffness degradation and mobilizes stresses generated due to pore water pressure.

Keywords: DEEPSOIL v 7.0, ground response analysis, pressure-dependent modified Kodner Zelasko model, MKZ model, response spectra, shear wave velocity

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Authors: Ram Mohan, Mahendran Samykano, Shyam Aravamudhan

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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: Belen Montero, Carmen Ramirez, Maite Rico, Rebeca Bouza, Irene Derungs

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Starch is a promising polymer for producing biocomposite materials because it is renewable, completely biodegradable and easily available at a low cost. Thermoplastic starches (TPS) can be obtained after the disruption and plasticization of native starch with a plasticizer. In this work, the solvent casting method was used to obtain TPS films from wheat starch plasticized with glycerol and reinforced with nanocellulose (CNC). X-ray diffraction analysis was used to follow the evolution of the crystallinity. The native wheat starch granules have shown a profile corresponding to A-type crystal structures typical for cereal starches. When TPS films are analyzed a high amorphous halo centered on 19º is obtained, indicating the plasticization process is completed. SEM imaging was made in order to analyse the morphology. The image from the raw wheat starch granules shows a bimodal granule size distribution with some granules in large round disk-shape forms (A-type) and the others as smaller spherical particles (B-type). The image from the neat TPS surface shows a continuous surface. No starch aggregates or swollen granules can be seen so, the plasticization process is complete. In the surfaces of reinforced TPS films aggregates are seen as the CNC concentration in the matrix increases. The CNC influence on the mechanical properties of TPS films has been studied by dynamic mechanical analysis. A direct relation exists between the storage modulus values, E’, and the CNC content in reinforced TPS films: higher is the content of nanocellulose in the composite, higher is the value of E’. This reinforcement effect can be explained by the appearance of a strong and crystalline nanoparticle-TPS interphase. Thermal stability of films was analysed by TGA. It has not observed any influence on the behaviour related to the thermal degradation of films with the incorporation of the CNC. Finally, the resistance to the water absorption films was analysed following the standard UNE-EN ISO 1998:483. The percentage of water absorbed by the samples at each time was calculated. The addition of 5 wt % of CNC to the TPS matrix leads to a significant improvement in the moisture resistance of the starch based material decreasing their diffusivity. It has been associated to the formation of a nanocrystal network that prevents swelling of the starch and therefore water absorption and to the high crystallinity of cellulose compared to starch. As a conclusion, the wheat film reinforced with 5 wt % of cellulose nanocrystals seems to be a good alternative for short-life applications into the packaging industry, because of its greatest rigidity, thermal stability and moisture sorption resistance.

Keywords: biocomposites, nanocellulose, starch, wheat

Procedia PDF Downloads 205

Authors: Nicolaas Unland, John Webb

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The acidification and mobilisation of metals during the oxidation of acid sulfate soils exposed during lake bed drying is an increasingly common phenomenon under climate scenarios with reduced rainfall. In order to assess the risk of generating high concentrations of acidity and dissolved metals, chromium suite analysis are fundamental, but sometimes limited in characterising the potential risks they pose. This study combines such fundamental test work, along with incubation tests and 1D modelling to investigate the risks associated with the drying of Third Reedy Lake in South East Australia. Core samples were collected from a variable depth of 0.5 m below the lake bed, at 19 locations across the lake’s footprint, using a boat platform. Samples were subjected to a chromium suite of analysis, including titratable actual acidity, chromium reducible sulfur and acid neutralising capacity. Concentrations of reduced sulfur up to 0.08 %S and net acidities up to 0.15 %S indicate that acid sulfate soils have formed on the lake bed during permanent inundation over the last century. A further sub-set of samples were prepared in 7 columns and subject to accelerated heating, drying and wetting over a period of 64 days in laboratory. Results from the incubation trial indicate that while pyrite oxidation proceeded, minimal change to soil pH or the acidity of leachate occurred, suggesting that the internal buffering capacity of lake bed sediments was sufficient to neutralise a large proportion of the acidity produced. A 1D mass balance model was developed to assess potential changes in lake water quality during drying based on the results of chromium suite and incubation tests. Results from the above test work and modelling suggest that acid sulfate soils pose a moderate to low risk to the Third Reedy Lake system. Further, the risks can be effectively managed during the initial stages of lake drying via flushing with available mildly alkaline water. The study finds that while test work such as chromium suite analysis are fundamental in characterizing acid sulfate soil environments, they can the overestimate risks associated with the soils. Subsequent incubation test work may more accurately characterise such soils and lead to better-informed management strategies.

Keywords: acid sulfate soil, incubation, management, model, risk

Procedia PDF Downloads 354

Authors: Jung-En Kuan, Whei-Fen Wu

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In this study, a symbiotic bacteria from yellow mealworm's (Tenebrio molitor) mid-gut was isolated with characteristics of growth on minimal-tributyrin medium. After a PCR-amplification of its 16s rDNA, the resultant nucleotide sequences were then analyzed by schemes of the phylogeny trees. Accordingly, it was designated as Pseudomonas nitroreducens D-01. Next, by searching the lipolytic enzymes in its protein data bank, one of those potential lipolytic α/β hydrolases was identified, again using PCR-amplification and nucleotide-sequencing methods. To construct an expression of this lipolytic gene in plasmids, the target-gene primers were then designed, carrying the C-terminal his-tag sequences. Using the vector pET21a, a recombinant lipolytic hydrolase D gene with his-tag nucleotides was successfully cloned into it, of which the lipolytic D gene is under a control of the T7 promoter. After transformation of the resultant plasmids into Eescherichia coli BL21 (DE3), an IPTG inducer was used for the induction of the recombinant proteins. The protein products were then purified by metal-ion affinity column, and the purified proteins were found capable of forming a clear zone on tributyrin agar plate. Shortly, its enzyme activities were determined by degradation of p-nitrophenyl ester(s), and the substantial yellow end-product, p-nitrophenol, was measured at O.D.405 nm. Specifically, this lipolytic enzyme efficiently targets p-nitrophenyl butyrate. As well, it shows the most reactive activities at 40°C, pH 8 in potassium phosphate buffer. In thermal stability assays, the activities of this enzyme dramatically drop when the temperature is above 50°C. In metal ion assays, MgCl₂ and NH₄Cl induce the enzyme activities while MnSO₄, NiSO₄, CaCl₂, ZnSO₄, CoCl₂, CuSO₄, FeSO₄, and FeCl₃ reduce its activities. Besides, NaCl has no effects on its enzyme activities. Most organic solvents decrease the activities of this enzyme, such as hexane, methanol, ethanol, acetone, isopropanol, chloroform, and ethyl acetate. However, its enzyme activities increase when DMSO exists. All the surfactants like Triton X-100, Tween 80, Tween 20, and Brij35 decrease its lipolytic activities. Using Lineweaver-Burk double reciprocal methods, the function of the enzyme kinetics were determined such as Km = 0.488 (mM), Vmax = 0.0644 (mM/min), and kcat = 3.01x10³ (s⁻¹), as well the total efficiency of kcat/Km is 6.17 x10³ (mM⁻¹/s⁻¹). Afterwards, based on the phylogenetic analyses, this lipolytic protein is classified to type IV lipase by its homologous conserved region in this lipase family.

Keywords: enzyme, esterase, lipotic hydrolase, type IV

Procedia PDF Downloads 130

Authors: Michalina Aniola, Andrzej Katrusiak

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4,4-Bipyridine is an important compound often used in chemical practice and more recently frequently applied for designing new metal organic framework (MoFs). Here we present a systematic high-pressure study of its hydrobromide salt. 4,4-Bipyridine hydrobromide monohydrate, 44biPyHBrH₂O, at ambient-pressure is orthorhombic, space group P212121 (phase a). Its hydrostatic compression shows that it is stable to 1.32 GPa at least. However, the recrystallization above 0.55 GPa reveals a new hidden b-phase (monoclinic, P21/c). Moreover, when the 44biPyHBrH2O is heated to high temperature the chemical reactions of this compound in methanol solution can be observed. High-pressure experiments were performed using a Merrill-Bassett diamond-anvil cell (DAC), modified by mounting the anvils directly on the steel supports, and X-ray diffraction measurements were carried out on a KUMA and Excalibur diffractometer equipped with an EOS CCD detector. At elevated pressure, the crystal of 44biPyHBrH₂O exhibits several striking and unexpected features. No signs of instability of phase a were detected to 1.32 GPa, while phase b becomes stable at above 0.55 GPa, as evidenced by its recrystallizations. Phases a and b of 44biPyHBrH2O are partly isostructural: their unit-cell dimensions and the arrangement of ions and water molecules are similar. In phase b the HOH-Br- chains double the frequency of their zigzag motifs, compared to phase a, and the 44biPyH+ cations change their conformation. Like in all monosalts of 44biPy determined so far, in phase a the pyridine rings are twisted by about 30 degrees about bond C4-C4 and in phase b they assume energy-unfavorable planar conformation. Another unusual feature of 44biPyHBrH2O is that all unit-cell parameters become longer on the transition from phase a to phase b. Thus the volume drop on the transition to high-pressure phase b totally depends on the shear strain of the lattice. Higher temperature triggers chemical reactions of 44biPyHBrH2O with methanol. When the saturated methanol solution compound precipitated at 0.1 GPa and temperature of 423 K was required to dissolve all the sample, the subsequent slow recrystallization at isochoric conditions resulted in disalt 4,4-bipyridinium dibromide. For the 44biPyHBrH2O sample sealed in the DAC at 0.35 GPa, then dissolved at isochoric conditions at 473 K and recrystallized by slow controlled cooling, a reaction of N,N-dimethylation took place. It is characteristic that in both high-pressure reactions of 44biPyHBrH₂O the unsolvated disalt products were formed and that free base 44biPy and H₂O remained in the solution. The observed reactions indicate that high pressure destabilized ambient-pressure salts and favors new products. Further studies on pressure-induced reactions are carried out in order to better understand the structural preferences induced by pressure.

Keywords: conformation, high-pressure, negative area compressibility, polymorphism

Procedia PDF Downloads 243

Authors: Aime P. Lampad-Dela Pena, Rhodora V. Azanza, Cesar L. Villanoy, Ephrime B. Metillo, Aletta T. Yniguez

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Phytoplankton community changes in relation to environmental parameters were compared between and within, the three interconnected basins. Phytoplankton samples were collected from thirteen stations of Baler Bay and Casiguran Sound, Aurora last May 2013 by filtering 10 L buckets of surface water and 5 L Niskin samples at 20 meters and at 30 to 40 meters depths through a 20um sieve. Duplicate samples per station were preserved, counted, and identified up to genus level, in order to determine the horizontal and vertical spatial variation of different phytoplankton functional groups during the summer ebb and flood flow. Baler Bay, Outer and Inner Casiguran Sound had a total of 89 genera from four phytoplankton groups: Diatom (62), Dinoflagellate (25), Silicoflagellate (1) and Cyanobacteria (1). Non-toxic diatom Chaetoceros spp. bloom (averaged 2.0 x 105 to 2.73 x 106 cells L⁻¹) co-existed with Bacteriastrum spp. at surface waters in Inner and Outer Casiguran. Pseudonitzschia spp. (1.73 x 106 cells L⁻¹) bloomed at bottom waters of the innermost embayment near Casiguran mangrove estuary. Cyanobacteria Trichodesmium spp. significantly increased during ebb tide at the mid-water layers (20 meters depth) in the three basins (ranged from 6, 900 to 15, 125 filaments L⁻¹), forming another bloom. Gonyaulax spp. - dominated dinoflagellate did not significantly change with depth across the three basins. Overall, diatoms and dinoflagellates community assemblages significantly changed between sites (p < 0.001) while diatoms and cyanobacteria varied within Casiguran outer and inner sites (p < 0.001) only. Tidal fluctuations significantly affected dinoflagellates and diatom groups (p < 0.001) in inner and baler sites. Chlorophyll significantly varied between (KW, p < 0.001) and within each basins (KW, p < 0.05), no tidal influence, with the highest value at inner Casiguran and at deeper waters indicating deep chlorophyll maxima. Aurora’s distinct shelf morphology favoring counterclockwise circulation pattern, advective transport, and continuous stratification of the water column could basically affect the phytoplankton assemblages and water quality of Baler Bay and Casiguran inner and outer basins. Observed spatial phytoplankton community changes with multi-species diatom and cyanobacteria bloom at different water layers of the three inter-connected embayments would be vital for any environmental management initiatives in Aurora.

Keywords: aurora fronting Philippines Rise, intermonsoon, multi-species diatom bloom, spatial variability

Procedia PDF Downloads 143

Authors: Bunindro Nameirakpam, Sonia Sougrapakam, Shannon B. Olsson, Rajashekar Yallappa

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Natural sources for new pesticidal compounds hold promise in view of their eco-friendly nature, selectivity and mammalian safety. Despite a large number of plants that show insecticidal activity and diversity of natural chemistry with inherent eco-friendly nature, newer classes of insecticides have eluded discovery. Artemisia vulgaris, known as Mugwort, is a universal herb used for folk medicine and religious purposes throughout the ancient world. In India, the essential oils of Artemisia vulgaris are used for its insecticidal, anti parasiticidal and antimicrobial properties. Traditionally, the dried leaves of Artemisia vulgaris are used to repel insects as well as rats in and around the granaries in the North-East India. Artemisia vulgaris collected during November from different ecological sites were studied for the bio-pesticidal utility against the stored grain pests. The insecticidal activities were found in the crude extracts of n-hexane and methanol from the samples collected in Sikkim and Manipur respectively. Using silica gel column chromatography protocol, we have isolated one novel bioactive molecule from the aerial parts of Artemisia vulgaris L based on various physical-chemical and spectroscopic techniques (IR, 1H NMR, 13C NMR and mass). The novel bioactive molecule is highly toxic and very low concentration (4.35 µg/l) is needed to control the stored product insects. In additional experiment results clearly showed the involvement of sodium pumps inhibition in the insecticidal action of purified compound in the Sitophilus oryzae. The knockdown activity of the purified compound is concomitant with the in vivo inhibition of Na+/ K+- ATPase. Further, our study showed insignificant differences in the seed germination of control and the treated grains. The lack of adverse effect of the novel bioactive molecule on the seed germination is highly desirable for seed/grain protectant and showing the potential to be developed as possible natural fumigants for the control of stored grain pests. The novel bioactive molecule is selective insecticide with a high margin of safety to mammals and showed promise as novel biopesticide candidate for grain protection. It is believed that Bio-pesticides can serve as the most important pest management tools as far as global safety is concerned.

Keywords: Indian traditional plant, Artemisia vulgaris, bio-pesticides, Na+/ K+- ATPase, seed germination

Procedia PDF Downloads 191

Authors: Shakila N. Senarath, Dinesh Asanka, Janaka Wijayanayake

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The necessity of cosmetic products is arising to fulfill consumer needs of personality appearance and hygiene. A cosmetic product consists of various chemical ingredients which may help to keep the skin healthy or may lead to damages. Every chemical ingredient in a cosmetic product does not perform on every human. The most appropriate way to select a healthy cosmetic product is to identify the texture of the body first and select the most suitable product with safe ingredients. Therefore, the selection process of cosmetic products is complicated. Consumer surveys have shown most of the time, the selection process of cosmetic products is done in an improper way by consumers. From this study, a content-based system is suggested that recommends cosmetic products for the human factors. To such an extent, the skin type, gender and price range will be considered as human factors. The proposed system will be implemented by using Machine Learning. Consumer skin type, gender and price range will be taken as inputs to the system. The skin type of consumer will be derived by using the Baumann Skin Type Questionnaire, which is a value-based approach that includes several numbers of questions to derive the user’s skin type to one of the 16 skin types according to the Bauman Skin Type indicator (BSTI). Two datasets are collected for further research proceedings. The user data set was collected using a questionnaire given to the public. Those are the user dataset and the cosmetic dataset. Product details are included in the cosmetic dataset, which belongs to 5 different kinds of product categories (Moisturizer, Cleanser, Sun protector, Face Mask, Eye Cream). An alternate approach of TF-IDF (Term Frequency – Inverse Document Frequency) is applied to vectorize cosmetic ingredients in the generic cosmetic products dataset and user-preferred dataset. Using the IF-IPF vectors, each user-preferred products dataset and generic cosmetic products dataset can be represented as sparse vectors. The similarity between each user-preferred product and generic cosmetic product will be calculated using the cosine similarity method. For the recommendation process, a similarity matrix can be used. Higher the similarity, higher the match for consumer. Sorting a user column from similarity matrix in a descending order, the recommended products can be retrieved in ascending order. Even though results return a list of similar products, and since the user information has been gathered, such as gender and the price ranges for product purchasing, further optimization can be done by considering and giving weights for those parameters once after a set of recommended products for a user has been retrieved.

Keywords: content-based filtering, cosmetics, machine learning, recommendation system

Procedia PDF Downloads 132

Authors: Soma Banerjee, Aamen Talukdar, Argha Mandal, Dipankar Chaudhuri

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Japanese Encephalitis is a major infectious disease with nearly half the world’s population living in areas where it is prevalent. Currently, treatment for it involves only supportive care and symptom management through vaccination. Due to the lack of antiviral drugs against Japanese Encephalitis Virus (JEV), the quest for such agents remains a priority. For these reasons, simulation studies of drug targets against JEV are important. Towards this purpose, docking experiments of the kinase inhibitors were done against the chosen target NS3 helicase as it is a nucleoside binding protein. Previous efforts regarding computational drug design against JEV revealed some lead molecules by virtual screening using public domain software. To be more specific and accurate regarding finding leads, in this study a proprietary software Schrödinger-GLIDE has been used. Druggability of the pockets in the NS3 helicase crystal structure was first calculated by SITEMAP. Then the sites were screened according to compatibility with ATP. The site which is most compatible with ATP was selected as target. Virtual screening was performed by acquiring ligands from databases: KinaseSARfari, KinaseKnowledgebase and Published inhibitor Set using GLIDE. The 25 ligands with best docking scores from each database were re-docked in XP mode. Protein structure alignment of NS3 was performed using VAST against MMDB, and similar human proteins were docked to all the best scoring ligands. The low scoring ligands were chosen for further studies and the high scoring ligands were screened. Seventy-three ligands were listed as the best scoring ones after performing HTVS. Protein structure alignment of NS3 revealed 3 human proteins with RMSD values lesser than 2Å. Docking results with these three proteins revealed the inhibitors that can interfere and inhibit human proteins. Those inhibitors were screened. Among the ones left, those with docking scores worse than a threshold value were also removed to get the final hits. Analysis of the docked complexes through 2D interaction diagrams revealed the amino acid residues that are essential for ligand binding within the active site. Interaction analysis will help to find a strongly interacting scaffold among the hits. This experiment yielded 21 hits with the best docking scores which could be investigated further for their drug like properties. Aside from getting suitable leads, specific NS3 helicase-inhibitor interactions were identified. Selection of Target modification strategies complementing docking methodologies which can result in choosing better lead compounds are in progress. Those enhanced leads can lead to better in vitro testing.

Keywords: antivirals, docking, glide, high-throughput virtual screening, Japanese encephalitis, ns3 helicase

Procedia PDF Downloads 228

Authors: Dong Zhao

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Even though the recent claim of room temperature superconductivity by LK-99 was confirmed an unsuccessful attempt, this work reawakened people’s century striving to get applicable superconductors with Tc of room temperature or higher and under ambient pressure. One of the efforts was focusing on exploring the thorium salts. This is because certain thorium compounds revealed an unusual property of having both high electrical conductivity and diamagnetism or the so-called “coexistence of high electrical conductivity and diamagnetism.” It is well known that this property of the coexistence of high electrical conductivity and diamagnetism is held by superconductors because of the electron pairings. Consequently, the likelihood for these thorium compounds to have superconducting properties becomes great. However, as a surprise, these thorium salts possess this property at room temperature and atmosphere pressure. This gives rise to solid evidence for these thorium compounds to be room-temperature superconductors without a need for external pressure. Among these thorium compound superconductors claimed in that work, thorium di-iodide (ThI₂) is a unique one and has received comprehensive discussion. ThI₂ was synthesized and structurally analyzed by the single crystal diffraction method in the 1960s. Its special property of coexistence of high electrical conductivity and diamagnetism was revealed. Because of this unique property, a special molecular configuration was sketched. Except for an ordinary oxidation of +2 for the thorium cation, the thorium’s oxidation state in ThI₂ is +4. According to the experimental results, ThI₂‘s actual molecular configuration was determined as an unusual one of [Th4+(e-)2](I-)2. This means that the ThI₂ salt’s cation is composed of a [Th4+(e-)2]2+ cation core. In other words, the cation of ThI₂ is constructed by combining an oxidation state +4 of the thorium atom and a pair of electrons or an electron lone pair located on the thorium atom. This combination of the thorium atom and the electron lone pair leads to an oxidation state +2 for the [Th4+(e-)2]2+ cation core. This special construction of the thorium cation is very distinctive, which is believed to be the factor that grants ThI₂ the room temperature superconductivity. Actually, the key for ThI₂ to become a room-temperature superconductor is this characteristic electron lone pair residing on the thorium atom along with the formation of a network constructed by the thorium atoms. This network specializes in a way that allows the electron lone pairs to hop over it and, thus, to generate the supercurrent. This work will discuss, in detail, the special electrical and magnetic properties of ThI₂ as well as its structural features at ambient conditions. The exploration of how the electron pairing in combination with the structurally specialized network works together to bring ThI₂ into a superconducting state. From the experimental results, strong evidence has definitely pointed out that the ThI₂ should be a superconductor, at least at room temperature and under atmosphere pressure.

Keywords: co-existence of high electrical conductivity and diamagnetism, electron lone pair, room temperature superconductor, special molecular configuration of thorium di-iodide ThI₂

Procedia PDF Downloads 53

Authors: Yakup Ulusu, Numan Eczacıoğlu, İsa Gökçe, Helen Waller, Jeremy H. Lakey

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Besides having the appropriate amino acid sequence to perform the function of proteins, it is important to have correct conformation after this sequence to process. To consist of this conformation depends on the amino acid sequence at the primary structure, hydrophobic interaction, chaperones and enzymes in charge of folding etc. Misfolded proteins are not functional and tend to be aggregated. Cysteine originating disulfide cross-links make stable this conformation of functional proteins. When two of the cysteine amino acids come side by side, disulfide bond is established that forms a cystine bridge. Due to this feature cysteine plays an important role on the formation of three-dimensional structure of many proteins. There are two cysteine amino acids (C44, C69) in the Tol-A-III protein. Unlike protein disulfide bonds from within his own, any non-specific cystine bridge causes a change in the three dimensional structure of the protein. Proteins can be expressed in various host cells as directly or fusion (chimeric). As a result of overproduction of the recombinant proteins, aggregation of insoluble proteins in the host cell can occur by forming a crystal structure called inclusion body. In general fusion proteins are produced for provide affinity tags to make proteins more soluble and production of some toxic proteins via fusion protein expression system like pTolT. Proteins can be modified by using a site-directed mutagenesis. By this way, creation of non-specific disulfide crosslinks can be prevented at fusion protein expression system via the present cysteine replaced by another amino acid such as serine, glycine or etc. To do this, we need; a DNA molecule that contains the gene that encodes for the target protein, required primers for mutation to be designed according to site directed mutagenesis reaction. This study was aimed to be replaced cysteine encoding codon TGT with serine encoding codon AGT. For this sense and reverse primers designed (given below) and used site-directed mutagenesis reaction. Several new copy of the template plasmid DNA has been formed with above mentioned mutagenic primers via polymerase chain reaction (PCR). PCR product consists of both the master template DNA (wild type) and the new DNA sequences containing mutations. Dpn-l endonuclease restriction enzyme which is specific for methylated DNA and cuts them to the elimination of the master template DNA. E. coli cells obtained after transformation were incubated LB medium with antibiotic. After purification of plasmid DNA from E. coli, the presence of the mutation was determined by DNA sequence analysis. Developed this new plasmid is called PtolT-δ.

Keywords: site directed mutagenesis, Escherichia coli, pTolT, protein expression

Procedia PDF Downloads 368

Authors: Sujata Sharma, Avinash Singh, Lovely Gautam, Pradeep Sharma, Mau Sinha, Asha Bhushan, Punit Kaur, Tej P. Singh

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Peptidyl-tRNA hydrolase (Pth) Pth is an essential bacterial enzyme that catalyzes the release of free tRNA and peptide moeities from peptidyl tRNAs during stalling of protein synthesis. In order to design inhibitors of Pth from Pseudomonas aeruginosa (PaPth), we have determined the structures of PaPth in its native state and in the bound states with two compounds, amino acylate-tRNA analogue (AAtA) and 5-azacytidine (AZAC). The peptidyl-tRNA hydrolase gene from Pseudomonas aeruginosa was amplified by Phusion High-Fidelity DNA Polymerase using forward and reverse primers, respectively. The E. coliBL21 (λDE3) strain was used for expression of the recombinant peptidyl-tRNA hydrolase from Pseudomonas aeruginosa. The protein was purified using a Ni-NTA superflow column. The crystallization experiments were carried out using hanging drop vapour diffusion method. The crystals diffracted to 1.50 Å resolution. The data were processed using HKL-2000. The polypeptide chain of PaPth consists of 194 amino acid residues from Met1 to Ala194. The centrally located β-structure is surrounded by α-helices from all sides except the side that has entrance to the substrate binding site. The structures of the complexes of PaPth with AAtA and AZAC showed the ligands bound to PaPth in the substrate binding cleft and interacted with protein atoms extensively. The residues that formed intermolecular hydrogen bonds with the atoms of AAtA included Asn12, His22, Asn70, Gly113, Asn116, Ser148, and Glu161 of the symmetry related molecule. The amino acids that were involved in hydrogen bonded interactions in case of AZAC included, His22, Gly113, Asn116, and Ser148. As indicated by fittings of two ligands and the number of interactions made by them with protein atoms, AAtA appears to be a more compatible with the structure of the substrate binding cleft. However, there is a further scope to achieve a better stacking than that of O-tyrosyl moiety because it is not still ideally stacked. These observations about the interactions between the protein and ligands have provided the information about the mode of binding of ligands, nature and number of interactions. This information may be useful for the design of tight inhibitors of Pth enzymes.

Keywords: peptidyl tRNA hydrolase, Acinetobacter baumannii, Pth enzymes, O-tyrosyl

Procedia PDF Downloads 427

Authors: Taro Komori, Toshiki Gushi, Akihito Anzai, Taku Hirose, Kaoru Toko, Shinji Isogami, Takashi Suemasu

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Ferrimagnetic antiperovskite Mn₄₋ₓNiₓN thin film exhibits both small saturation magnetization and rather large perpendicular magnetic anisotropy (PMA) when x is small. Both of them are suitable features for application to current induced domain wall motion devices using spin transfer torque (STT). In this work, we successfully grew antiperovskite 30-nm-thick Mn₄₋ₓNiₓN epitaxial thin films on MgO(001) and STO(001) substrates by MBE in order to investigate their crystalline qualities and magnetic and magneto-transport properties. Crystalline qualities were investigated by X-ray diffraction (XRD). The magnetic properties were measured by vibrating sample magnetometer (VSM) at room temperature. Anomalous Hall effect was measured by physical properties measurement system. Both measurements were performed at room temperature. Temperature dependence of magnetization was measured by VSM-Superconducting quantum interference device. XRD patterns indicate epitaxial growth of Mn₄₋ₓNiₓN thin films on both substrates, ones on STO(001) especially have higher c-axis orientation thanks to greater lattice matching. According to VSM measurement, PMA was observed in Mn₄₋ₓNiₓN on MgO(001) when x ≤ 0.25 and on STO(001) when x ≤ 0.5, and MS decreased drastically with x. For example, MS of Mn₃.₉Ni₀.₁N on STO(001) was 47.4 emu/cm³. From the anomalous Hall resistivity (ρAH) of Mn₄₋ₓNiₓN thin films on STO(001) with the magnetic field perpendicular to the plane, we found out Mr/MS was about 1 when x ≤ 0.25, which suggests large magnetic domains in samples and suitable features for DW motion device application. In contrast, such square curves were not observed for Mn₄₋ₓNiₓN on MgO(001), which we attribute to difference in lattice matching. Furthermore, it’s notable that although the sign of ρAH was negative when x = 0 and 0.1, it reversed positive when x = 0.25 and 0.5. The similar reversal occurred for temperature dependence of magnetization. The magnetization of Mn₄₋ₓNiₓN on STO(001) increases with decreasing temperature when x = 0 and 0.1, while it decreases when x = 0.25. We considered that these reversals were caused by magnetic compensation which occurred in Mn₄₋ₓNiₓN between x = 0.1 and 0.25. We expect Mn atoms of Mn₄₋ₓNiₓN crystal have larger magnetic moments than Ni atoms do. The temperature dependence stated above can be explained if we assume that Ni atoms preferentially occupy the corner sites, and their magnetic moments have different temperature dependence from Mn atoms at the face-centered sites. At the compensation point, Mn₄₋ₓNiₓN is expected to show very efficient STT and ultrafast DW motion with small current density. What’s more, if angular momentum compensation is found, the efficiency will be best optimized. In order to prove the magnetic compensation, X-ray magnetic circular dichroism will be performed. Energy dispersive X-ray spectrometry is a candidate method to analyze the accurate composition ratio of samples.

Keywords: compensation, ferrimagnetism, Mn₄N, PMA

Procedia PDF Downloads 132

Authors: Armin Solemanifar, Arthur Wilkinson, Kinjalkumar Patel

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Carbon fibre (CF) - polymer laminate composites have very low densities (approximately 40% lower than aluminium), high strength and high stiffness but in terms of toughness properties they often require modifications. For example, adding rubbers or thermoplastics toughening agents are common ways of improving the interlaminar fracture toughness of initially brittle thermoset composite matrices. The main aim of this project was to toughen CF-epoxy resin laminate composites using hybrid CF-fabrics incorporating Innegra™ a commercial highly-oriented polypropylene (PP) fibre, in which more than 90% of its crystal orientation is parallel to the fibre axis. In this study, the damage tolerance of hybrid (carbon-Innegra, CI) composites was investigated. Laminate composites were produced by resin-infusion using: pure CF fabric; fabrics with different ratios of commingled CI, and two different types of pure Innegra fabrics (Innegra 1 and Innegra 2). Dynamic mechanical thermal analysis (DMTA) was used to measure the glass transition temperature (Tg) of the composite matrix and values of flexural storage modulus versus temperature. Mechanical testing included drop-weight impact, compression-after-impact (CAI), and interlaminar (short-beam) shear strength (ILSS). Ultrasonic C-Scan imaging was used to determine the impact damage area and scanning electron microscopy (SEM) to observe the fracture mechanisms that occur during failure of the composites. For all composites, 8 layers of fabrics were used with a quasi-isotropic sequence of [-45°, 0°, +45°, 90°]s. DMTA showed the Tg of all composites to be approximately same (123 ±3°C) and that flexural storage modulus (before the onset of Tg) was the highest for the pure CF composite while the lowest were for the Innegra 1 and 2 composites. Short-beam shear strength of the commingled composites was higher than other composites, while for Innegra 1 and 2 composites only inelastic deformation failure was observed during the short-beam test. During impact, the Innegra 1 composite withstood up to 40 J without any perforation while for the CF perforation occurred at 10 J. The rate of reduction in compression strength upon increasing the impact energy was lowest for the Innegra 1 and 2 composites, while CF showed the highest rate. On the other hand, the compressive strength of the CF composite was highest of all the composites at all impacted energy levels. The predominant failure modes for Innegra composites observed in cross-sections of fractured specimens were fibre pull-out, micro-buckling, and fibre plastic deformation; while fibre breakage and matrix delamination were a major failure observed in the commingled composites due to the more brittle behaviour of CF. Thus, Innegra fibres toughened the CF composites but only at the expense of reducing compressive strength.

Keywords: hybrid composite, thermoplastic fibre, compression strength, damage tolerance

Procedia PDF Downloads 290

Authors: M. Kowalik, J. Masternak, K. Kazimierczuk, O. V. Khavryuchenko, B. Kupcewicz, B. Barszcz

Abstract:

Recently, the growing interest of chemists in metal-organic coordination polymers (MOCPs) is primarily derived from their intriguing structures and potential applications in catalysis, gas storage, molecular sensing, ion exchanges, nonlinear optics, luminescence, etc. Currently, we are devoting considerable effort to finding the proper method of synthesizing new coordination polymers containing S- or N-heteroaromatic carboxylates as linkers and characterizing the obtained Pb(II) compounds according to their structural diversity, luminescence, and thermal properties. The choice of Pb(II) as the central ion of MOCPs was motivated by several reasons mentioned in the literature: i) a large ionic radius allowing for a wide range of coordination numbers, ii) the stereoactivity of the 6s2 lone electron pair leading to a hemidirected or holodirected geometry, iii) a flexible coordination environment, and iv) the possibility to form secondary bonds and unusual non-covalent interactions, such as classic hydrogen bonds and π···π stacking interactions, as well as nonconventional hydrogen bonds and rarely reported tetrel bonds, Pb(lone pair)···π interactions, C–H···Pb agostic-type interactions or hydrogen bonds, and chelate ring stacking interactions. Moreover, the construction of coordination polymers requires the selection of proper ligands acting as linkers, because we are looking for materials exhibiting different network topologies and fluorescence properties, which point to potential applications. The reaction of Pb(NO₃)₂ with 1H-pyrrole-2-carboxylic acid (2prCOOH) leads to the formation of a new four-nuclear Pb(II) polymer, [Pb4(2prCOO)₈(H₂O)]ₙ, which has been characterized by CHN, FT-IR, TG, PL and single-crystal X-ray diffraction methods. In view of the primary Pb–O bonds, Pb1 and Pb2 show hemidirected pentagonal pyramidal geometries, while Pb2 and Pb4 display hemidirected octahedral geometries. The topology of the strongest Pb–O bonds was determined as the (4·8²) fes topology. Taking the secondary Pb–O bonds into account, the coordination number of Pb centres increased, Pb1 exhibited a hemidirected monocapped pentagonal pyramidal geometry, Pb2 and Pb4 exhibited a holodirected tricapped trigonal prismatic geometry, and Pb3 exhibited a holodirected bicapped trigonal prismatic geometry. Moreover, the Pb(II) lone pair stereoactivity was confirmed by DFT calculations. The 2D structure was expanded into 3D by the existence of non-covalent O/C–H···π and Pb···π interactions, which was confirmed by the Hirshfeld surface analysis. The above mentioned interactions improve the rigidity of the structure and facilitate the charge and energy transfer between metal centres, making the polymer a promising luminescent compound.

Keywords: coordination polymers, fluorescence properties, lead(II), lone electron pair stereoactivity, non-covalent interactions

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Authors: Andrey A. Lipovskii, Alexey V. Redkov, Vyacheslav V. Rusan, Dmitry K. Tagantsev, Valentina V. Zhurikhina

Abstract:

The presented research is related to the development of recently proposed technique of the formation of composite materials, like optical glass-ceramics, with predetermined structure and properties of the crystalline component. The technique is based on the control of the size and concentration of the crystalline grains using the phenomenon of glass-ceramics decrystallization (vitrification) induced by ion-exchange. This phenomenon was discovered and explained in the beginning of the 2000s, while related theoretical description was given in 2016 only. In general, the developed theory enables one to model the process and optimize the conditions of ion-exchange processing of glass-ceramics, which provide given properties of crystalline component, in particular, profile of the average size of the crystalline grains. The optimization is possible if one knows two dimensionless parameters of the theoretical model. One of them (β) is the value which is directly related to the solubility of crystalline component of the glass-ceramics in the glass matrix, and another (γ) is equal to the ratio of characteristic times of ion-exchange diffusion and crystalline grain dissolution. The presented study is dedicated to the development of experimental technique and simulation which allow determining these parameters. It is shown that these parameters can be deduced from the data on the space distributions of diffusant concentrations and average size of crystalline grains in the glass-ceramics samples subjected to ion-exchange treatment. Measurements at least at two temperatures and two processing times at each temperature are necessary. The composite material used was a silica-based glass-ceramics with crystalline grains of Li2OSiO2. Cubical samples of the glass-ceramics (6x6x6 mm3) underwent the ion exchange process in NaNO3 salt melt at 520 oC (for 16 and 48 h), 540 oC (for 8 and 24 h), 560 oC (for 4 and 12 h), and 580 oC (for 2 and 8 h). The ion exchange processing resulted in the glass-ceramics vitrification in the subsurface layers where ion-exchange diffusion took place. Slabs about 1 mm thick were cut from the central part of the samples and their big facets were polished. These slabs were used to find profiles of diffusant concentrations and average size of the crystalline grains. The concentration profiles were determined from refractive index profiles measured with Max-Zender interferometer, and profiles of the average size of the crystalline grains were determined with micro-Raman spectroscopy. Numerical simulation were based on the developed theoretical model of the glass-ceramics decrystallization induced by ion exchange. The simulation of the processes was carried out for different values of β and γ parameters under all above-mentioned ion exchange conditions. As a result, the temperature dependences of the parameters, which provided a reliable coincidence of the simulation and experimental data, were found. This ensured the adequate modeling of the process of the glass-ceramics decrystallization in 520-580 oC temperature interval. Developed approach provides a powerful tool for fine tuning of the glass-ceramics structure, namely, concentration and average size of crystalline grains.

Keywords: diffusion, glass-ceramics, ion exchange, vitrification

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Authors: Manohar Salla, Mark S. Butler, Ruby Pelingon, Geraldine Kaeslin, Daniel E. Croker, Janet C. Reid, Jong Min Baek, Paul V. Bernhardt, Elizabeth M. J. Gillam, Matthew A. Cooper, Avril A. B. Robertson

Abstract:

MCC950 is a potent and selective inhibitor of the NOD-like receptor pyrin domain-containing protein 3 (NLRP3) inflammasome that shows early promise for treatment of inflammatory diseases. The identification of major metabolites of lead molecule is an important step during drug development process. It provides an information about the metabolically labile sites in the molecule and thereby helping medicinal chemists to design metabolically stable molecules. To identify major metabolites of MCC950, the compound was incubated with human liver microsomes and subsequent analysis by (+)- and (−)-QTOF-ESI-MS/MS revealed a major metabolite formed due to hydroxylation on 1,2,3,5,6,7-hexahydro-s-indacene moiety of MCC950. This major metabolite can lose two water molecules and three possible regioisomers were synthesized. Co-elution of major metabolite with each of the synthesized compounds using HPLC-ESI-SRM-MS/MS revealed the structure of the metabolite (±) N-((1-hydroxy-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoyl)-4-(2-hydroxypropan-2-yl)furan-2-sulfonamide. Subsequent synthesis of individual enantiomers and coelution in HPLC-ESI-SRM-MS/MS using a chiral column revealed the metabolite was R-(+)- N-((1-hydroxy-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoyl)-4-(2-hydroxypropan-2-yl)furan-2-sulfonamide. To study the possible cytochrome P450 enzyme(s) responsible for the formation of major metabolite, MCC950 was incubated with a panel of cytochrome P450 enzymes. The result indicated that CYP1A2, CYP2A6, CYP2B6, CYP2C9, CYP2C18, CYP2C19, CYP2J2 and CYP3A4 are most likely responsible for the formation of the major metabolite. The biological activity of the major metabolite and the other synthesized regioisomers was also investigated by screening for for NLRP3 inflammasome inhibitory activity and cytotoxicity. The major metabolite had 170-fold less inhibitory activity (IC50-1238 nM) than MCC950 (IC50-7.5 nM). Interestingly, one regioisomer had shown nanomolar inhibitory activity (IC50-232 nM). However, no evidence of cytotoxicity was observed with any of these synthesized compounds when tested in human embryonic kidney 293 cells (HEK293) and human liver hepatocellular carcinoma G2 cells (HepG2). These key findings give an insight into the SAR of the hexahydroindacene moiety of MCC950 and reveal a metabolic soft spot which could be blocked by chemical modification.

Keywords: Cytochrome P450, inflammasome, MCC950, metabolite, microsome, NLRP3

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Authors: Kim Katherine Castillo, Nelson John Datubatang, Terrence Phillip Dy, Norelie Hampac, Reichen Crismark Martinez, Nina Faith Pantinople, Jose Dante Santos II, Marchel Ann Santos, Sophia Abigail Santiago, Zyrill Xsar San Juan, Aira Mae Tagao, Crystal Kylla Viagedor

Abstract:

The Work Immersion Program was implemented to help students gain abundant work-related experiences while on-site; additionally, the program aims to help students improve their competencies and interpersonal skills as they are given the option to join the workforce if they ever choose to do so after senior high school. The work immersion experience posed diverse challenges for students, spanning personal, financial, engagement, environmental, and equipment-related domains. These included the need for assistance in time management, transportation expenses, and procurement of materials. Furthermore, students faced difficulties in independent task completion and encountered suboptimal work environments. Addressing these multifaceted obstacles is crucial to optimize the educational outcomes of work immersion programs. In addition to the challenges, several other issues have been identified, including the absence of standardized work immersion programs across schools and industries, the challenges in securing appropriate work immersion placements, the necessity for enhanced monitoring and evaluation of program effectiveness, and the limited availability of field programs aligned with students' chosen courses. Furthermore, there is a lack of comprehensive information regarding the attitudes of Senior High School students toward work immersion programs within their respective schools. This study aims to investigate the attitudes of senior high school students at Nazareth School of National University towards work immersion programs, with a focus on identifying factors that influence their perception and participation, including collegiality and expectations. By exploring the students' attitudes, the research endeavors to enhance the school's work immersion programs and contribute to the overall educational experience of the students. This study addresses challenges related to work immersion programs, focusing on six subtopics: Work Immersion, Work Immersion in the Philippines, Students' Attitudes, Factors Affecting Students' Attitudes, Effectiveness of Work Immersion for Senior High School Students, and Students' Perception and Willingness to Participate. Using a descriptive research design, the study examines the attitudes of senior high school students at Nazareth School of National University in Manila. Data was collected from 100 students, representing different academic strands, through a 35-item researcher-made survey. Descriptive statistics, including measures of central tendency and variability, will be used to analyze the data using JASP, providing valuable insights into the students' attitudes toward work immersion.

Keywords: attitudes, challenges, educational outcomes, work immersion programs

Procedia PDF Downloads 93