Search results for: alkyne-azide click chemistry (CuAAC)

Authors: Shalaka Kadam, Dinesh Apte, Sagar Mainkar

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The life cycle of products is becoming shorter and shorter due to increased competition in market, shorter product development time and increased product diversity. Short life cycles are normal in retail industry, style business, entertainment media, and telecom and semiconductor industry. The subject of accurate forecasting for demand of short lifecycle products is of special enthusiasm for many researchers and organizations. Due to short life cycle of products the amount of historical data that is available for forecasting is very minimal or even absent when new or modified products are launched in market. The companies dealing with such products want to increase the accuracy in demand forecasting so that they can utilize the full potential of the market at the same time do not oversupply. This provides the challenge to develop a forecasting model that can forecast accurately while handling large variations in data and consider the complex relationships between various parameters of data. Many statistical models have been proposed in literature for forecasting time series data. Traditional time series forecasting models do not work well for short life cycles due to lack of historical data. Also artificial neural networks (ANN) models are very time consuming to perform forecasting. We have studied the existing models that are used for forecasting and their limitations. This work proposes an effective and powerful forecasting approach for short life cycle time series forecasting. We have proposed an approach which takes into consideration different scenarios related to data availability for short lifecycle products. We then suggest a methodology which combines statistical analysis with structured judgement. Also the defined approach can be applied across domains. We then describe the method of creating a profile from analogous products. This profile can then be used for forecasting products with historical data of analogous products. We have designed an application which combines data, analytics and domain knowledge using point-and-click technology. The forecasting results generated are compared using MAPE, MSE and RMSE error scores. Conclusion: Based on the results it is observed that no one approach is sufficient for short life-cycle forecasting and we need to combine two or more approaches for achieving the desired accuracy.

Keywords: forecast, short life cycle product, structured judgement, time series

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Authors: Suzanne Giasson, Alberto Guerron

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Stimuli-responsive polymer coatings can be used as functional elements in nanotechnologies, such as valves in microfluidic devices, as membranes in biomedical engineering, as substrates for the culture of biological tissues or in developing nanomaterials for targeted therapies in different diseases. However, such coatings usually suffer from major shortcomings, such as a lack of selectivity and poor environmental stability. The study will present multi-responsive hierarchical and hybrid polymer-based coatings aiming to overcome some of these limitations. Hierarchical polymer coatings, consisting of two-dimensional arrays of thermo-responsive cationic PNIPAM-based microgels and surface-functionalized with non-responsive or pH-responsive polymers, were covalently grafted to substrates to tune the surface chemistry and the elasticity of the surface independently using different stimuli. The characteristic dimensions (i.e., layer thickness) and surface properties (i.e., adhesion, friction) of the microgel coatings were assessed using the Surface Forces Apparatus. The ability to independently control the swelling and surface properties using temperature and pH as triggers were investigated for microgels in aqueous suspension and microgels immobilized on substrates. Polymer chain grafting did not impede the ability of cationic PNIPAM microgels to undergo a volume phase transition above the VPTT, either in suspension or immobilized on a substrate. Due to the presence of amino groups throughout the entirety of the microgel polymer network, the swelling behavior was also pH dependent. However, the thermo-responsive swelling was more significant than the pH-triggered one. The microgels functionalized with PEG exhibited the most promising behavior. Indeed, the thermo-triggered swelling of microgel-co-PEG did not give rise to changes in the microgel surface properties (i.e., surface potential and adhesion) within a wide range of pH values. It was possible for the immobilized microgel-co-PEG to undergo a volume transition (swelling/shrinking) with no change in adhesion, suggesting that the surface of the thermal-responsive microgels remains rather hydrophilic above the VPTT. This work confirms the possibility of tuning the swelling behavior of microgels without changing the adhesive properties. Responsive surfaces whose swelling properties can be reversibly and externally altered over space and time regardless of the surface chemistry are very innovative and will enable revolutionary advances in technologies, particularly in biomedical surface engineering and microfluidics, where advanced assembly of functional components is increasingly required.

Keywords: responsive materials, polymers, surfaces, cell culture

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Authors: Allen A. Espinosa, Larkins A. Trinidad

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The present study investigated collegiate students’ problem solving strategies and misconceptions in solving stoichiometric problems and later on formulate a teaching framework from the result of the study. The study found out that the most prominent strategies among students are the mole method and the proportionality method, which are both algorithmic by nature. Misconception was also noted as some students rely on Avogadro’s number in converting between moles. It is suggested therefore that the teaching of stoichiometry should not be confined to demonstration. Students should be involved in the process of thinking of ways to solve the problem.

Keywords: stoichiometry, Svogadro’s number, mole method, proportionality method

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Authors: Alice D. Dioquino, Olivia N. Buzon, Emilio F. Aguinaldo, Ruel Avila, Erwin R. Callo, Cristy Ocampo, Malvin R. Tabajen, Marla C. Papango, Marilou M. Ubina, Josephine Tondo, Cromwell L. Valeriano

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The main purpose of this study was to develop, evaluate and validate courseware on Selected Topics in Mathematics, Science, and the English Language. Specifically, it aimed to: 1. Identify the appropriate Instructional Systems Design (ISD) model in the development of the courseware material; 2. Assess the courseware material according to its: a. Content Characteristics; b. Instructional Characteristics; and c. Technical Characteristics 3. Find out if there is a significant difference in the performance of students before and after using the tutorial CAI. This research is developmental as well as a one group pretest-posttest design. The study had two phases. Phase I includes the needs analysis, writing of lessons and storyboard by the respective experts in each field. Phase II includes the digitization or the actual development of the courseware by the faculty of the ICT department. In this phase it adapted an instructional systems design (ISD) model which is the ADDIE model. ADDIE stands for Analysis, Design, Development, Implementation and Evaluation. Formative evaluation was conducted simultaneously with the different phases to detect and remedy any bugs in the courseware along the areas of content, instructional and technical characteristics. The expected output are the digitized lessons in Algebra, Biology, Chemistry, Physics and Communication Arts in English. Students and some IT experts validated the CAI material using the Evaluation Form by Wong & Wong. They validated the CAI materials as Highly Acceptable with an overall mean rating of 4.527and standard deviation of 0 which means that they were one in the ratings they have given the CAI materials. A mean gain was recorded and computing the t-test for dependent samples it showed that there were significant differences in the mean achievement of the students before and after the treatment (using CAI). The identified ISD model used in the development of the tutorial courseware was the ADDIE model. The quantitative analyses of data based on ratings given by the respondents’ shows that the tutorial courseware possess the characteristics and or qualities of a very good computer-based courseware. The ratings given by the different evaluators with regard to content, instructional, and technical aspects of the Tutorial Courseware are in conformity towards being excellent. Students performed better in mathematics, biology chemistry, physics and the English Communication Arts after they were exposed to the tutorial courseware.

Keywords: CAI, tutorial courseware, Instructional Systems Design (ISD) Model, education

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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: K. W. Lee, C. M. Choi, H. C. Tsang, W. K. Fong, Y. K. Cheng, L. Y. Chan, C. K. Yuen, P. W. Lau, Y. L. To, K. C. Chow

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QR (Quick Response) Code is a matrix barcode. It enables users to open websites, photos and other information with mobile devices by just snapping the code. In usual Long Term Oxygen Therapy arrangement, piles of LTOT related information like leaflets from different oxygen service providers are given to patients to choose an appropriate plan according to their needs. If these printed materials are transformed into electronic format (QR Code), it would be more environmentally-friendly. More importantly, electronic materials including LTOT equipment operation and dyspnoea relieving techniques also empower patients in long-term disease management. The objective to this study is to investigate the effect of QR code in patient education on new LTOT users. This study was carried out in medical wards of North District Hospital. Adult patients and relatives who followed commands, were able to use smartphones with internet services and required LTOT arrangement on hospital discharge were recruited. In LTOT arrangement, apart from the usual LTOT education booklets which included patients’ personal information (e.g. oxygen titration and six-minute walk test results etc.), extra leaflets consisted of 1. QR codes of LTOT plans from different oxygen service providers, 2. Education materials of dyspnoea management and 3. Instructions on LTOT equipment operation were given. Upon completion of LTOT arrangement, a questionnaire about the use of QR code on patient education was filled in by patients or relatives. A total of 10 new LTOT users were recruited from November 2017 to January 2018. Initially, 70% of them did not know anything about the QR code, but all of them understood its operation after a simple demonstration. 70% of them agreed that it was convenient to use (20% strongly agree, 40% agree, 10% somewhat agree). 80% of them agreed that QR code could facilitate the retrieval of more LTOT related information (10% strongly agree, 70% agree) while 90% agreed that we should continue delivering QR code leaflets to new LTOT users in the future (30% strongly agree, 40% agree, 20% somewhat agree). It is proven that QR code is a convenient and environmentally-friendly tool to deliver information. It is also relatively easy to be introduced to new users. It has received welcoming feedbacks from current users.

Keywords: long-term oxygen therapy, physiotherapy, patient education, QR code

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Authors: R. Ouafi, F. Ouafi

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We study the problem of cutting a rectangular material entity into smaller sub-entities of trapezoidal forms with minimum waste of the material. This problem will be denoted TCP (Trapezoidal Cutting Problem). The TCP has many applications in manufacturing processes of various industries: pipe line design (petro chemistry), the design of airfoil (aeronautical) or cuts of the components of textile products. We introduce an orthogonal build to provide the optimal horizontal and vertical homogeneous strips. In this paper we develop a general heuristic search based upon orthogonal build. By solving two one-dimensional knapsack problems, we combine the horizontal and vertical homogeneous strips to give a non orthogonal cutting pattern.

Keywords: combinatorial optimization, cutting problem, heuristic

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Authors: N. Amraoui, D. Hammoutene

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We have performed a theoretical study using dispersion-corrected Density Functional Methods to evaluate a variety of artificial nucleobases as candidates for metal-mediated Hoogsteen-type base pairs. We focus on A-M-T Hoogsteen-type base pair with M=Co(II), Ru(I), Ni(I). All calculations are performed using (ADF 09) program. Metal-mediated Hoogsteen-type base pairs are studied as drug candidates, their geometry optimizations are performed at ZORA/TZ2P/BLYP-D level. The molecular geometries and different energies as total energies, coordination energies, Pauli interactions, orbital interactions and electrostatic energies are determined.

Keywords: chemistry, biology, density functional method, orbital interactions

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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: Ivan Ashif Ardhana, Intan Mahanani

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Chemistry education tends to change from triplet representation among macroscopic, microscopic, and symbolic to tetrahedron shape. This change set the aspect of human element on the top of learning. Meaning that students are expected to solve the problems involving the ethic, morality, and humanity through the class. Ability to solve the problems connecting either theories or applications is called scientific literacy which have been implemented in curriculum 2013 implicitly. Scientific literacy has an aspect of nature science and critical thinking. Both can be integrated to learning using scientific approach and scientific inquiry. Unfortunately, students’ ability of scientific literacy in Indonesia is far from expectation. A survey from PISA had proven it. Scientific literacy of Indonesian students is always at bottom five position from 2002 till 2012. Improving a scientific literacy needs many efforts against them. Developing an instructional material based on scientific approach is one kind of that efforts. Instructional material contains both aspect of nature of science and critical thinking which is instructed explicitly to improve the students’ understanding about science. Developing goal is to produce a prototype and an instructional material using scientific approach whose chapter is chemical bonding and intermolecular forces for high school students grade ten. As usual, the material is subjected to get either quantitative mark or suggestion through validation process using validation sheet instrument. Development model is adapted from 4D model containing four steps. They are define, design, develop, and disseminate. Nevertheless, development of instructional material had only done until third step. The final step wasn’t done because of time, cost, and energy limitations. Developed instructional material had been validated by four validators. They are coming from chemistry lecture and high school’s teacher which two at each. The result of this development research shown the average of quantitative mark of students’ book is 92.75% with very proper in criteria. Given at same validation process, teacher’s guiding book got the average mark by 96.98%, similar criteria with students’ book. Qualitative mark including both comments and suggestions resulted from validation process were used as consideration for the revision. The result concluded us how the instructional materials using scientific approach to explicit nature of science and critical thinking on the topic of chemical bonding and intermolecular forces are very proper if they are used at learning activity.

Keywords: critical thinking, instructional material, nature of science, scientific literacy

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Authors: Chro Kawyan

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Endothelin-1 (ET-1), the principal individual from the newfound mammalian endothelin group of organically dynamic peptides, was initially distinguished as a 21 buildup powerful vasoconstrictor peptide in vascular endothelial cells. However, it has since been demonstrated to have a wide range of pharmacological activities in tissues both inside and outside the cardiovascular system. Additionally, peptides that have a striking resemblance to ET-1 have been identified as the primary toxic component of snake venom. In addition, late examinations have proposed that warm blooded creatures, including people, produce three unmistakable individuals from this peptide family, ET-1, ET-2 and ET-J, which might have various profiles of organic action and may follow up on particular subtypes of endothelin receptor. Masashi Yanagisawa and Tomoh Masaki survey the ongoing status of the organic chemistry and sub-atomic science of endothelin.

Keywords: thelin, microbiology, molecular biology, cell

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Authors: Anders Schou Simonsen, Kim Sorensen, Thomas Condra

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Wet scrubbers are used for flue gas desulfurization by injecting water directly into the flue gas stream from a set of sprayers. The water droplets will flow freely inside the scrubber, and flow down along the scrubber walls as a thin wall film while reacting with the gas phase to remove SO₂. This complex multiphase phenomenon can be divided into three main contributions: the continuous gas phase, the liquid droplet phase, and the liquid wall film phase. This study proposes a complete model, where all three main contributions are taken into account and resolved using OpenFOAM for the continuous gas phase, and MATLAB for the liquid droplet and wall film phases. The 3D continuous gas phase is composed of five species: CO₂, H₂O, O₂, SO₂, and N₂, which are resolved along with momentum, energy, and turbulence. Source terms are present for four species, energy and momentum, which are affecting the steady-state solution. The liquid droplet phase experiences breakup, collisions, dynamics, internal chemistry, evaporation and condensation, species mass transfer, energy transfer and wall film interactions. Numerous sub-models have been implemented and coupled to realise the above-mentioned phenomena. The liquid wall film experiences impingement, acceleration, atomization, separation, internal chemistry, evaporation and condensation, species mass transfer, and energy transfer, which have all been resolved using numerous sub-models as well. The continuous gas phase has been coupled with the liquid phases using source terms by an approach, where the two software packages are couples using a link-structure. The complete CFD model has been verified using 16 experimental tests from an existing scrubber installation, where a gradient-based pattern search optimization algorithm has been used to tune numerous model parameters to match the experimental results. The CFD model needed to be fast for evaluation in order to apply this optimization routine, where approximately 1000 simulations were needed. The results show that the complex multiphase phenomena governing wet scrubbers can be resolved in a single model. The optimization routine was able to tune the model to accurately predict the performance of an existing installation. Furthermore, the study shows that a coupling between OpenFOAM and MATLAB is realizable, where the data and source term exchange increases the computational requirements by approximately 5%. This allows for exploiting the benefits of both software programs.

Keywords: desulfurization, discrete phase, scrubber, wall film

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Authors: Saeed Asiri

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The Novel Automated System (NAS) has the control system of the level of chlorine and acid (i.e. pH level) through a feedback in three forms of synchronous alerts. The feedback is in the form of an alert voice, a visible color, and a message on a digital screen. In addition, NAS contains a slide-in container in which chemicals are used to treat the problems of chlorine and acid levels independently. Moreover, NAS has a net in front of it to clean the pool on the surface of the water from leaves and wastes and so on which is controlled through a remote control. The material used is a lightweight aluminum with mechanical and electric parts integrated with each other. In fact, NAS is qualified to serve as an assistant security guard for swimming pools because it has the characteristics that make it unique and smart.

Keywords: novel automated system, pool safety, maintenance, pH level, digital screen

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Authors: Zsolt Szucs, Viktor Kelemen, Son Le Thai, Magdolna Csavas, Erzsebet Roth, Gyula Batta, Annelies Stevaert, Evelien Vanderlinden, Aniko Borbas, Lieve Naesens, Pal Herczegh

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The approval of modern glycopeptide antibiotics such as dalbavancin and oritavancin which have excellent activity against Gram-positive bacteria, encouraged our research group to prepare semisynthetic compounds from several members of glycopeptides by various chemical methods. Derivatives from the aglycone of ristocetin, eremomycin, vancomycin and a pseudoaglycon of teicoplanin have been synthesized in a systematic manner. Interestingly, some of the aglycoristocetin derivatives displayed noteworthy anti-influenza activity. More recently our group has been focusing on the modifications of one of the pseudoaglycons of teicoplanin. The reaction of N-ethoxycarbonyl maleimide derivatives with the primary amino function, the copper-catalysed azide-alkyne click reaction and the sulfonylation of the N-terminus were utilized to obtain systematic series of compounds. All substituents provide a more lipophilic character to the new molecules compared to the parent antibiotics, which is known to be favourable for activity against resistant bacteria. Lipoglycopeptides are also known to have antiviral properties, which has been predominantly studied on HIV by others. The structure-activity relationship study of our compounds revealed the influence of a few structural elements on biological activity. In many cases, minimal changes in lipophilicity and structure produced great differences in efficacy and cytotoxicity. In vitro experiments showed that these compounds are not only active against glycopeptide resistant Gram-positive bacteria but in several cases they prevent the infection of cell cultures by different strains of influenza viruses. This is probably related to the inhibition of the viral entry into the host cell nucleus, of which the exact mechanism is unknown. In some instances, reasonably low concentrations were sufficient to observe this effect. Several derivatives were highly cytotoxic at the same time, but some of them displayed a good selectivity index. The antiviral properties of the compounds are not restricted to influenza viruses e.g., some of them showed good activity against Human Coronavirus 229E. This work could potentially lead to the development of antiviral drugs which possess the crucial structural motifs that are needed for antiviral activity, while missing those which contribute to the antibacterial effect.

Keywords: antiviral, glycopeptide, semisynthetic, teicoplanin

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Authors: Sarah Fahad Alajmi, Tamer Ezzat Youssef

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Here, we report a simple method for the direct conversion of 6-Nitro-1H-indole into N-substituted indoles via electrochemical dehydrogenative reaction with halogenated reagents under strongly basic conditions through N–R bond formation. The N-protected indoles have been prepared under moderate and scalable electrolytic conditions. The conduct of the reactions was performed in a simple divided cell under constant current without oxidizing reagents or transition-metal catalysts. The synthesized products have been characterized via UV/Vis spectrophotometry, 1H-NMR, and FTIR spectroscopy. A possible reaction mechanism is discussed based on the N-protective products. This methodology could be applied to the synthesis of various biologically active N-substituted indole derivatives.

Keywords: green chemistry, 1H-indole, heteroaromatic, organic electrosynthesis

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Authors: Feng Wang, Vladislav Vasilyev

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Ferrocene (Fe(C5H5)2, i.e., di-cyclopentadienyle iron (FeCp2) or Fc) is a unique example of ‘wrong but seminal’ in chemistry history. It has significant applications in a number of areas such as homogeneous catalysis, polymer chemistry, molecular sensing, and nonlinear optical materials. However, the ‘molecular carousel’ has been a ‘notoriously difficult example’ and subject to long debate for its conformation and properties. Ferrocene is a dynamic molecule. As a result, understanding of the dynamical properties of ferrocene is very important to understand the conformational properties of Fc. In the present study, molecular dynamic (MD) simulations are performed. In the simulation, we use 5 geometrical parameters to define the overall conformation of Fc and all the rest is a thermal noise. The five parameters are defined as: three parameters d---the distance between two Cp planes, α and δ to define the relative positions of the Cp planes, in which α is the angle of the Cp tilt and δ the angle the two Cp plane rotation like a carousel. Two parameters to position the Fe atom between two Cps, i.e., d1 for Fe-Cp1 and d2 for Fe-Cp2 distances. Our preliminary MD simulation discovered the five parameters behave differently. Distances of Fe to the Cp planes show that they are independent, practically identical without correlation. The relative position of two Cp rings, α, indicates that the two Cp planes are most likely not in a parallel position, rather, they tilt in a small angle α≠ 0°. The mean plane dihedral angle δ ≠ 0°. Moreover, δ is neither 0° nor 36°, indicating under those conditions, Fc is neither in a perfect eclipsed structure nor a perfect staggered structure. The simulations show that when the temperature is above 80K, the conformers are virtually in free rotations, A very interesting result from the MD simulation is the five C-Fe bond distances from the same Cp ring. They are surprisingly not identical but in three groups of 2, 2 and 1. We describe the pentagon formed by five carbon atoms as ‘turtle swimming’ for the motion of the Cp rings of Fc as shown in their dynamical animation video. The Fe- C(1) and Fe-C(2) which are identical as ‘the turtle back legs’, Fe-C(3) and Fe-C(4) which are also identical as turtle front paws’, and Fe-C(5) ---’the turtle head’. Such as ‘turtle swimming’ analog may be able to explain the single substituted derivatives of Fc. Again, the mean Fe-C distance obtained from MD simulation is larger than the quantum mechanically calculated Fe-C distances for eclipsed and staggered Fc, with larger deviation with respect to the eclipsed Fc than the staggered Fc. The same trend is obtained for the five Fe-C-H angles from same Cp ring of Fc. The simulated mean IR spectrum at 7K shows split spectral peaks at approximately 470 cm-1 and 488 cm-1, in excellent agreement with quantum mechanically calculated gas phase IR spectrum for eclipsed Fc. As the temperature increases over 80K, the clearly splitting IR spectrum become a very board single peak. Preliminary MD results will be presented.

Keywords: ferrocene conformation, molecular dynamics simulation, conformer orientation, eclipsed and staggered ferrocene

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Authors: Madhat Abu Al-Naeem, Ismail Yusoff, Ng Tham Fatt, Yatimah Alias

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Groundwater in Gaza strip is increasingly being exposed to anthropic and natural factors that seriously impacted the groundwater quality. Physiochemical data of groundwater can offer important information on changes in groundwater quality that can be useful in improving water management tactics. An integrative hydrochemical and statistical techniques (Hierarchical cluster analysis (HCA) and factor analysis (FA)) have been applied on the existence ten physiochemical data of 84 samples collected in (2000/2001) using STATA, AquaChem, and Surfer softwares to: 1) Provide valuable insight into the salinization sources and the hydrochemical processes controlling the chemistry of groundwater. 2) Differentiate the influence of natural processes and man-made activities. The recorded large diversity in water facies with dominance Na-Cl type that reveals a highly saline aquifer impacted by multiple complex hydrochemical processes. Based on WHO standards, only (15.5%) of the wells were suitable for drinking. HCA yielded three clusters. Cluster 1 is the highest in salinity, mainly due to the impact of Eocene saline water invasion mixed with human inputs. Cluster 2 is the lowest in salinity also due to Eocene saline water invasion but mixed with recent rainfall recharge and limited carbonate dissolution and nitrate pollution. Cluster 3 is similar in salinity to Cluster 2, but with a high diversity of facies due to the impact of many sources of salinity as sea water invasion, carbonate dissolution and human inputs. Factor analysis yielded two factors accounting for 88% of the total variance. Factor 1 (59%) is a salinization factor demonstrating the mixing contribution of natural saline water with human inputs. Factor 2 measure the hardness and pollution which explained 29% of the total variance. The negative relationship between the NO3- and pH may reveal a denitrification process in a heavy polluted aquifer recharged by a limited oxygenated rainfall. Multivariate statistical analysis combined with hydrochemical analysis indicate that the main factors controlling groundwater chemistry were Eocene saline invasion, seawater invasion, sewage invasion and rainfall recharge and the main hydrochemical processes were base ion and reverse ion exchange processes with clay minerals (water rock interactions), nitrification, carbonate dissolution and a limited denitrification process.

Keywords: dendrogram and cluster analysis, water facies, Eocene saline invasion and sea water invasion, nitrification and denitrification

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Authors: Eliane G. Tótoli, Hérida Regina N. Salgado

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Daptomycin is an important antimicrobial agent used in clinical practice nowadays, since it is very active against some Gram-positive bacteria that are particularly challenges for the medicine, such as methicillin-resistant Staphylococcus aureus (MRSA) and vancomycin-resistant Enterococci (VRE). The importance of environmental preservation has receiving special attention since last years. Considering the evident need to protect the natural environment and the introduction of strict quality requirements regarding analytical procedures used in pharmaceutical analysis, the industries must seek environmentally friendly alternatives in relation to the analytical methods and other processes that they follow in their routine. In view of these factors, green analytical chemistry is prevalent and encouraged nowadays. In this context, infrared spectroscopy stands out. This is a method that does not use organic solvents and, although it is formally accepted for the identification of individual compounds, also allows the quantitation of substances. Considering that there are few green analytical methods described in literature for the analysis of daptomycin, the aim of this work was the development and validation of a green analytical method for the quantification of this drug in lyophilized powder for injectable solution, by Fourier-transform infrared spectroscopy (FT-IR). Method: Translucent potassium bromide pellets containing predetermined amounts of the drug were prepared and subjected to spectrophotometric analysis in the mid-infrared region. After obtaining the infrared spectrum and with the assistance of the IR Solution software, quantitative analysis was carried out in the spectral region between 1575 and 1700 cm-1, related to a carbonyl band of the daptomycin molecule, and this band had its height analyzed in terms of absorbance. The method was validated according to ICH guidelines regarding linearity, precision (repeatability and intermediate precision), accuracy and robustness. Results and discussion: The method showed to be linear (r = 0.9999), precise (RSD% < 2.0), accurate and robust, over a concentration range from 0.2 to 0.6 mg/pellet. In addition, this technique does not use organic solvents, which is one great advantage over the most common analytical methods. This fact contributes to minimize the generation of organic solvent waste by the industry and thereby reduces the impact of its activities on the environment. Conclusion: The validated method proved to be adequate to quantify daptomycin in lyophilized powder for injectable solution and can be used for its routine analysis in quality control. In addition, the proposed method is environmentally friendly, which is in line with the global trend.

Keywords: daptomycin, Fourier-transform infrared spectroscopy, green analytical chemistry, quality control, spectrometry in IR region

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Authors: Mads H. Clausen

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Plant cell walls are structurally complex and contain a larger number of diverse carbohydrate polymers. These plant fibers are a highly valuable bio-resource and the focus of food, energy and health research. We are interested in studying the interplay of plant cell wall carbohydrates with proteins such as enzymes, cell surface lectins and antibodies. However, detailed molecular level investigations of such interactions are hampered by the heterogeneity and diversity of the polymers of interest. To circumvent this, we target well-defined oligosaccharides with representative structures that can be used for characterizing protein-carbohydrate binding. The presentation will highlight chemical syntheses of plant cell wall oligosaccharides from our group and provide examples from studies of their interactions with proteins.

Keywords: oligosaccharides, carbohydrate chemistry, plant cell walls, carbohydrate-acting enzymes

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Authors: Martin Juckel

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Probably no other field of inorganic chemistry has undergone such a rapid development in the past two decades than the low oxidation state chemistry of main group elements. This rapid development has only been possible by the development of new bulky ligands. In case of our research group, super-bulky monodentate amido ligands and β-diketiminate ligands have been used to a great success. We first synthesized the unprecedented magnesium(I) dimer [ᴹᵉˢNacnacMg]₂ (ᴹᵉˢNacnac = [(ᴹᵉˢNCMe)₂CH]-; Mes = mesityl, which has since been used both as reducing agent and also for the synthesis of new metal-magnesium bonds. In case of the zinc bromide precursor [L*ZnBr] (L*=(N(Ar*)(SiPri₃); (Ar* = C₆H₂{C(H)Ph₂}₂Me-2,6,4, the reduction with [ᴹᵉˢNacnacMg]₂ led to such a metal-magnesium bond. This [L*ZnMg(ᴹᵉˢNacnac)] compound can be seen as an ‘inorganic Grignard reagent’, which can be used to transfer the metal fragment onto other functional groups or other metal centers; just like the conventional Grignard reagent. By simple addition of (TBoN)GeCl (TBoN = N(SiMe₃){B(DipNCH)₂) to the aforesaid compound, we were able to transfer the amido-zinc fragment to the Ge center of the germylene starting material and to synthesize the first example of a germanium(II)-zinc bond: [:Ge(TBoN)(ZnL*)]. While these reactions typically led to complex product mixture, [:Ge(TBoN)(ZnL*)] could be isolated as dark blue crystals in a good yield. This new compound shows interesting reactivity towards small molecules, especially dihydrogen gas. This is of special interest as dihydrogen is one of the more difficult small molecules to activate, due to its strong (BDE = 108 kcal/mol) and non-polar bond. In this context, the interaction between H₂ σ-bond with the tetrelylene p-Orbital (LUMO), with concomitant donation of the tetrelylene lone pair (HOMO) into the H₂ σ* orbital are responsible for the activation of dihydrogen gas. Accordingly, the narrower the HOMO-LUMO gap of tertelylene, the more reactivity towards H₂ it typically is. The aim of a narrow HOMO-LUMO gap was reached by transferring electropositive substituents respectively metal substituents with relatively low Pauling electronegativity (zinc: 1.65) onto the Ge center (here: the zinc-amido fragment). In consideration of the unprecedented reactivity of [:Ge(TBoN)(ZnL*)], a computational examination of its frontier orbital energies was undertaken. The energy separation between the HOMO, which has significant Ge lone pair character, and the LUMO, which has predominantly Ge p-orbital character, is narrow (40.8 kcal/mol; cf.∆S-T= 24.8 kcal/mol), and comparable to the HOMO-LUMO gaps calculated for other literature known complexes). The calculated very narrow HOMO-LUMO gap for the [:Ge(TBoN)(ZnL*)] complex is consistent with its high reactivity, and is remarkable considering that it incorporates a π-basic amide ligand, which are known to raise the LUMO of germylenes considerably.

Keywords: activation of dihydrogen gas, narrow HOMO-LUMO gap, first germanium(II)-zinc bond, inorganic Grignard reagent

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Authors: B. Roopa Sri, Y Lakshmi Naidu

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Chemical Graph Theory (CGT) is the branch of mathematical chemistry in which molecules are modeled to study their physicochemical properties using molecular descriptors. Amongst these descriptors, topological indices play a vital role in predicting the properties by defining the graph topology of the molecule. Recently, the bond-additive topological index known as the Mostar index has been proposed. In this paper, we compute the Mostar-type indices of octane isomers and use the data obtained to perform QSPR analysis. Furthermore, we show the correlation between the Mostar type indices and the properties.

Keywords: chemical graph theory, mostar type indices, octane isomers, qspr analysis, topological index

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Authors: Sanju Vaidya, Aihua Li

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Vulnerability measures and topological indices are crucial in solving various problems such as the stability of the communication networks and development of mathematical models for chemical compounds. In 1947, Harry Wiener introduced a topological index related to molecular branching. Now there are more than 100 topological indices for graphs. For example, Hosoya polynomials (also called Wiener polynomials) were introduced to derive formulas for certain vulnerability measures and topological indices for various graphs. In this paper, we will find a relation between the Hosoya polynomials of any graph and its Mycielskian graph. Additionally, using this we will compute vulnerability measures, closeness and betweenness centrality, and extended Wiener indices. It is fascinating to see how Hosoya polynomials are useful in the two diverse fields, cybersecurity and chemistry.

Keywords: hosoya polynomial, mycielskian graph, graph vulnerability measure, topological index

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Authors: Guanyu Jiang, Donghai Xu, Huanteng Liu

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After the Fukushima-Daiichi accident, the development of accident tolerant fuel cladding materials to improve reactor safety has become a hot topic in the field of nuclear industry. ZrO₂ has a satisfactory neutron economy and can guarantee the fission chain reaction process, which enables it to be a promising coating for zirconium alloy cladding. Maintaining a good corrosion resistance in primary coolant loop during normal operations of Pressurized Water Reactors is a prerequisite for ZrO₂ as a protective coating on zirconium alloy cladding. Research on the corrosion performance of ZrO₂ coating in nuclear water chemistry is relatively scarce, and existing reports failed to provide an in-depth explanation for the failure causes of ZrO₂ coating. Herein, a detailed corrosion process of ZrO₂ coating in lithiated water at 360 °C and 18.5 MPa was proposed based on experimental research and molecular dynamics simulation. Lithiated water with different LiOH solutions in the present work was deaerated and had a dissolved oxygen concentration of < 10 ppb. The concentration of Li (as LiOH) was determined to be 2.3 ppm, 70 ppm, and 500 ppm, respectively. Corrosion tests were conducted in a static autoclave. Modeling and corresponding calculations were operated on Materials Studio software. The calculation of adsorption energy and dynamics parameters were undertaken by the Energy task and Dynamics task of the Forcite module, respectively. The protective effect and failure mechanism of ZrO₂ coating on Zry-4 under varied LiOH concentrations was further revealed by comparison with the coating corrosion performance in pure water (namely 0 ppm Li). ZrO₂ coating provided a favorable corrosion protection with the occurrence of localized corrosion at low LiOH concentrations. Factors influencing corrosion resistance mainly include pitting corrosion extension, enhanced Li+ permeation, short-circuit diffusion of O²⁻ and ZrO₂ phase transformation. In highly-concentrated LiOH solutions, intergranular corrosion, internal oxidation, and perforation resulted in coating failure. Zr ions were released to coating surface to form flocculent ZrO₂ and ZrO₂ clusters due to the strong diffusion and dissolution tendency of α-Zr in the Zry-4 substrate. Considering that primary water of Pressurized Water Reactors usually includes 2.3 ppm Li, the stability of ZrO₂ make itself a candidate fuel cladding coating material. Under unfavorable conditions with high Li concentrations, more boric acid should be added to alleviate caustic corrosion of ZrO₂ coating once it is used. This work can provide some references to understand the service behavior of nuclear coatings under variable water chemistry conditions and promote the in-pile application of ZrO₂ coating.

Keywords: ZrO₂ coating, Zry-4, corrosion behavior, failure mechanism, LiOH concentration

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Authors: Tareg M. Elsunaki, Suleiman A. Arafa, Mohamed A. Abd-Alla

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New interesting thermal stable polyesters containing 1-methyl-4-piperidone moiety in the main chain have been synthesized. These polyesters were synthesized by interfacial polycondensation technique of 3,5-bis(4-hydroxybenzylidene)-1-methyl-4-piperidone (I) and 3,5-bis(4-hydroxy-3-methoxy benzyli-dene)-1-methyl-4-piperidone (II) with terphthaloyl, isophthaloyl, 4,4'-diphenic, adipoyl and sebacoyl dichlorides. The yield and the values of the reduced viscosity of the produced polyesters were found to be affected by the type of an organic phase. In order to characterize these polymers, the necessary model compounds (A), (B) were prepared from (I), (II) respectively and benzoyl chloride. The structure of monomers (I), (II), model compounds and resulting polyesters were confirmed by IR, elemental analysis and 1HNMR spectroscopy. The various characteristic of the resulting polymers including solubility, thermal properties, viscosity and X-ray analysis were also studied.

Keywords: synthesis, characterization, new polyesters, chemistry

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Authors: Hassina Harkat, Samiha Taybe, Salima Loucif, Valérie Beneteau, Patrick Pale

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Indole and its derivatives have attracted great interest because of their importance in the synthetic organic and medicinal chemistry. They are widely used as anti hypertension, anti tubercular, anticancer activity, antiviral, Alzheimer's disease, antioxidant properties, and free radical induced lipid peroxidation. Many drugs and natural products contain indole moiety, such as the vinca alkaloids, fungal metabolites and marine natural products. Generally applicable synthetic methods for indole moiety involve ring closure to form the pyrrole. Indole derivatives can also be accessed by further functionalization of the indole nucleus. Therefore we report a mild and efficient protocol for the synthesis of analogues of indole catalyzed via zeolithe USY doped with CuI under solvent-free conditions.

Keywords: indole, zeolithe, USY-CuI, heterogeneous catalysis

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Authors: A. Abdelnasser, M. Kumral, B. Zoheir, P. Weihed, M. Budakoglu, L. Gumus

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Atud gold deposits located at the central part of the Egyptian Eastern Desert of Egypt. It represents the vein-type gold mineralization at the Arabian-Nubian Shield in North Africa. Furthermore, this Au mineralization was closely associated with intense hydrothermal alteration haloes along the NW-SE brittle-ductile shear zone at the mined area. This study reports new data about the mineral chemistry of the hydrothermal and metamorphic minerals as well as the geothermobarometry of the metamorphism and determines the paragenetic interrelationship between Au-bearing sulfides and gangue minerals in Atud gold mine by using the electron microprobe analyses (EMPA). These analyses revealed that the ore minerals associated with gold mineralization are arsenopyrite, pyrite, chalcopyrite, sphalerite, pyrrhotite, tetrahedrite and gersdorffite-cobaltite. Also, the gold is highly associated with arsenopyrite and As-bearing pyrite as well as sphalerite with an average ~70 wt.% Au (+26 wt.% Ag) whereas it occurred either as disseminated grains or along microfractures of arsenopyrite and pyrite in altered wallrocks and mineralized quartz veins. Arsenopyrite occurs as individual rhombic or prismatic zoned grains disseminated in the quartz veins and wallrock and is intergrown with euhedral arsenian pyrite (with ~2 atom % As). Pyrite is As-bearing pyrite that occurs as disseminated subhedral or anhedral zoned grains replacing by chalcopyrite in some samples. Inclusions of sphalerite and pyrrhotite are common in the large pyrite grains. Secondary minerals such as sericite, calcite, chlorite and albite are disseminated either in altered wallrocks or in quartz veins. Sericite is the main secondary and alteration mineral associated with Au-bearing sulfides and calcite. Electron microprobe data of the sericite show that its muscovite component is high in all analyzed flakes (XMs= an average 0.89) and the phengite content (Mg+Fe a.p.f.u.) varies from 0.10 to 0.55 and from 0.13 to 0.29 in wallrocks and mineralized veins respectively. Carbonate occurs either as thin veinlets or disseminated grains in the mineralized quartz vein and/or the wallrocks. It has higher amount of calcite (CaCO3) and low amount of MgCO3 as well as FeCO3 in the wallrocks relative to the quartz veins. Chlorite flakes are associated with arsenopyrite and their electron probe data revealed that they are generally Fe-rich composition (FeOt 20.64–20.10 wt.%) and their composition is clinochlore either pycnochlorite or ripidolite with Al (iv) = 2.30-2.36 pfu and 2.41-2.51 pfu and with narrow range of estimated formation temperatures are (289–295°C) and (301-312°C) for pycnochlorite and ripidolite respectively. Albite is accompanied with chlorite with an Ab content is high in all analyzed samples (Ab= 95.08-99.20).

Keywords: micro-analytical data, mineral chemistry, EMPA, Atud gold deposit, Egypt

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Authors: Ahmad B. Musamih, Ahmad A. Albloushi, Ahmed H. Alshemeili, Abdulaziz Y. Alfili, Ala A. Hussien

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This paper proposes a universal wireless battery charger design for portable electronic devices. As the number of portable electronics devices increases, the demand for more flexible and reliable charging techniques is becoming more urgent. A wireless battery charger differs from a traditional charger in the way the power transferred to the battery. In the latter, the power is transferred through electrical wires that connect the charger terminals to the battery terminals, while in the former; the power is transferred by induction without electrical connections. With a detection algorithm that detects the battery size and chemistry, the proposed charger will be able to accommodate a wide range of applications, and will allow a more flexible and reliable option to most of today’s portable electronics.

Keywords: efficiency, magnetically-coupled resonators, resonance frequency, wireless power transfer

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Authors: Annisa Ulfah Pristya, Andi Setiawan

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Electricity is the primary requirement today's world, including Indonesia. This is because electricity is a source of electrical energy that is flexible to use. Fossil energy sources are the major energy source that is used as a source of energy power plants. Unfortunately, this conversion process impacts on the depletion of fossil fuel reserves and causes an increase in the amount of CO2 in the atmosphere, disrupting health, ozone depletion, and the greenhouse effect. Solutions have been applied are solar cells, ocean wave power, the wind, water, and so forth. However, low efficiency and complicated treatment led to most people and industry in Indonesia still using fossil fuels. Referring to this Fuel Cell was developed. Fuel Cells are electrochemical technology that continuously converts chemical energy into electrical energy for the fuel and oxidizer are the efficiency is considerably higher than the previous natural source of electrical energy, which is 40-60%. However, Fuel Cells still have some weaknesses in terms of the use of an expensive platinum catalyst which is limited and not environmentally friendly. Because of it, required the simultaneous source of electrical energy and environmentally friendly. On the other hand, Indonesia is a rich country in marine sediments and organic content that is never exhausted. Stacking the organic component can be an alternative energy source continued development of fuel cell is A Microbial Fuel Cell. Microbial Fuel Cells (MFC) is a tool that uses bacteria to generate electricity from organic and non-organic compounds. MFC same tools as usual fuel cell composed of an anode, cathode and electrolyte. Its main advantage is the catalyst in the microbial fuel cell is a microorganism and working conditions carried out in neutral solution, low temperatures, and environmentally friendly than previous fuel cells (Chemistry Fuel Cell). However, when compared to Chemistry Fuel Cell, MFC only have an efficiency of 40%. Therefore, the authors provide a solution in the form of Nano-MFC (Nano Microbial Fuel Cell): Utilization of Carbon Nano Tube to Increase Efficiency of Microbial Fuel Cell Power as an Effective, Efficient and Environmentally Friendly Alternative Energy Source. Nano-MFC has the advantage of an effective, high efficiency, cheap and environmental friendly. Related stakeholders that helped are government ministers, especially Energy Minister, the Institute for Research, as well as the industry as a production executive facilitator. strategic steps undertaken to achieve that begin from conduct preliminary research, then lab scale testing, and dissemination and build cooperation with related parties (MOU), conduct last research and its applications in the field, then do the licensing and production of Nano-MFC on an industrial scale and publications to the public.

Keywords: CNT, efficiency, electric, microorganisms, sediment

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Authors: Amir Bahrami

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In the fields of chemical graph theory, molecular topology, and mathematical chemistry, a topological index or a descriptor index also known as a connectivity index is a type of a molecular descriptor that is calculated based on the molecular graph of a chemical compound. Topological indices are numerical parameters of a graph which characterize its topology and are usually graph invariant. Topological indices are used for example in the development of quantitative structure-activity relationships (QSARs) in which the biological activity or other properties of molecules are correlated with their chemical structure. In this paper some descriptor index (descriptor index) of single-walled carbon nanotubes, is determined.

Keywords: chemical graph theory, molecular topology, molecular descriptor, single-walled carbon nanotubes

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Authors: Mohamed Ayoub

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The structures and energetics of various isomeric hydrogen bonded dimers, such as (FH…OC, FH…CO), (FH…CNH, FH…NCH), (FH…N2O, FH…ON2), and (FH…NHCO, FH…OCNH) have been investigated using DFT B3LYP with aug-cc-pVTZ basis set and by natural bond orbital (NBO) analysis. For each isomeric pair we calculated: H-bond energy (ΔEB…H), charge-transfer (QCT), where B is atom bearing lone-pairs in CO, CNH, NCH, N2O, and NHCO, H-bond distances (RB…H), the elongation of HF bond (ΔRHF) and the red-shift of HF stretching frequency (ΔVHF). We conclude that the principle difference in the relative stability between each isomeric pair is attributed to distinctive interaction of carbon and oxygen lone pairs of CO, carbon and nitrogen lone-pairs of CNH and NCH, and nitrogen and oxygen lone pairs of N2O and NHCO into the unfilled antibond on HF (σ*HF).

Keywords: charge transfer, computational chemistry, isomeric hydrogen bond, natural bond orbital

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