Search results for: supramolecular chemistry

Authors: Sylvain Caillol

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Uncertainty in terms of price and availability of petroleum, in addition to global political and institutional tendencies toward the principles of sustainable development, urge chemical industry to a sustainable chemistry and particularly the use of renewable resources in order to synthesize biobased chemicals and products. We propose a platform approach for the synthesis of various building blocks from cardanol in one or two-steps syntheses. Cardanol, which is a natural phenol, is issued from Cashew Nutshell Liquid (CNSL), a non-edible renewable resource, co-produced from cashew industry in large commercial volumes. Cardanol is particularly interesting to replace fossil aromatic groups in polymers and materials. Our team studied various routes for the synthesis of cardanol-derived biobased building blocks used after that in polymer syntheses. For example, we used phenolation to dimerize/oligomerize cardanol to propose increase functionality of cardanol. Thio-ene was used to synthesize new reactive amines. Epoxidation and (meth)acrylation were also used to insert oxirane or (meth)acrylate groups in order to synthesize polymers and materials.

Keywords: cardanol, cashew nutshell liquid, epoxy, vinyl ester, latex, emulsion

Procedia PDF Downloads 176

Authors: Mohamed Amine Ferhat, Mohamed Nadjib Bouhatem, Farid Chemat

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One of the principal aims of sustainable and green processing development remains the dissemination and teaching of green chemistry to both developed and developing nations. This paper describes one attempt to show that “north-south” collaborations yield innovative sustainable and green technologies which give major benefits for both nations. In this paper we present early results from a solvent free microwave extraction (SFME) of essential oils using fresh orange peel, a byproduct in the production of orange juice. SFME is performed at atmospheric pressure without added any solvent or water. SFME increases essential oil yield and eliminate wastewater treatment. The procedure is appropriate for the teaching laboratory, and allows the students to learn extraction, chromatographic and spectroscopic analysis skills, and are expose to dramatic visual example of rapid, sustainable and green extraction of essential oil, and are introduced to commercially successful sustainable and green chemical processing with microwave energy.

Keywords: essential oil, extraction, green processing, microwave

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Authors: Mei Xuan Tan, Gim-Yang Maggie Pee, Mei Chee Tan

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Academic performance, in the form of scoring high grades in enrolled subjects, is not the only significant trait in achieving success. Engineering graduates with experience in working on hands-on projects in a team setting are highly sought after in industry upon graduation. Such projects are typically real world problems that require the integration and application of knowledge and skills from several disciplines. In a traditional university setting, subjects are taught in a silo manner with no cross participation from other departments or disciplines. This may lead to knowledge compartmentalization and students are unable to understand and connect the relevance and applicability of the subject. University instructors thus see this integration across disciplines as a challenging task as they aim to better prepare students in understanding and solving problems for work or future studies. To improve students’ academic performance and to cultivate various skills such as critical thinking, there has been a gradual uptake in the use of an active learning approach in introductory science and engineering courses, where lecturing is traditionally the main mode of instruction. This study aims to discuss the implementation and experience of a hands-on, interdisciplinary project that involves all the four core subjects taught during the term at the Singapore University of Technology Design (SUTD). At SUTD, an interdisciplinary design activity, named 2D, is integrated into the curriculum to help students reinforce the concepts learnt. A student enrolled in SUTD experiences his or her first 2D in Term 1. This activity. which spans over one week in Week 10 of Term 1, highlights the application of chemistry, physics, mathematics, humanities, arts and social sciences (HASS) in designing an engineering product solution. The activity theme for Term 1 2D revolved around “work and play”. Students, in teams of 4 or 5, used a scaled-down model of a chemical launcher to launch a projectile across the room. It involved the use of a small chemical combustion reaction between ethanol (a highly volatile fuel) and oxygen. This reaction generated a sudden and large increase in gas pressure built up in a closed chamber, resulting in rapid gas expansion and ejection of the projectile out of the launcher. Students discussed and explored the meaning of play in their lives in HASS class while the engineering aspects of a combustion system to launch an object using underlying principles of energy conversion and projectile motion were revisited during the chemistry and physics classes, respectively. Numerical solutions on the distance travelled by the projectile launched by the chemical launcher, taking into account drag forces, was developed during the mathematics classes. At the end of the activity, students developed skills in report writing, data collection and analysis. Specific to this 2D activity, students gained an understanding and appreciation on the application and interdisciplinary nature of science, engineering and HASS. More importantly, students were exposed to design and problem solving, where human interaction and discussion are important yet challenging in a team setting.

Keywords: active learning, collaborative learning, first year undergraduate, interdisciplinary, STEAM

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Authors: E. L. Albuquerque, U. L. Fulco, G. S. Ourique

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The focus of this work is on the numerical investigation of the charge transport properties of the de novo-designed alpha3 polypeptide, as well as in its variants, all of them probed by gene engineering. The theoretical framework makes use of a tight-binding model Hamiltonian, together with ab-initio calculations within quantum chemistry simulation. The alpha3 polypeptide is a 21-residue with three repeats of the seven-residue amino acid sequence Leu-Glu-Thr-Leu-Ala-Lys-Ala, forming an alpha–helical bundle structure. Its variants are obtained by Ala→Gln substitution at the e (5th) and g (7th) position, respectively, of the alpha3 polypeptide amino acid sequence. Using transmission electron microscopy and atomic force microscopy, it was observed that the alpha3 polypeptide and one of its variant do have the ability to form fibrous assemblies, while the other does not. Our main aim is to investigate whether or not the biased alpha3 polypeptide and its variants can be also identified by quantum charge transport measurements through current-voltage (IxV) curves as a pattern to characterize their fibrous assemblies. It was observed that each peptide has a characteristic current pattern, which may be distinguished by charge transport measurements, suggesting that it might be a useful tool for the development of biosensors.

Keywords: charge transport properties, electronic transmittance, current-voltage characteristics, biological sensor

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Authors: S. Holly, R. Schnitzer, P. Haslberger, D. Zügner

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The development of new filler consumables necessitates a high effort regarding samples and experiments to achieve the required mechanical properties and chemistry. In the scope of the development of a metal-cored wire with the target tensile strength of 1150 MPa and acceptable impact toughness, thermodynamic and kinetic calculations via MatCalc were used to reduce the experimental work and the resources required. Micro alloying elements were used to reach the high strength as an alternative approach compared to the conventional solid solution hardening. In order to understand the influence of different micro alloying elements in more detail, the influence of different elements on the precipitation behavior in the weld metal was evaluated. Investigations of the microstructure were made via atom probe and EBSD to understand the effect of micro alloying elements. The calculated results are in accordance with the results obtained by experiments and can be explained by the microstructural investigations. On the example of aluminium, the approach is exemplified and clarifies the efficient way of development.

Keywords: alloy development, high strength steel, MatCalc, metal-cored wire

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Authors: Heba M. Mohamed

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Owing to scientific and public concern about health and environment and seeking for a better quality of life; “Green”, “Environmentally” and “Eco” friendly practices have been presented and implemented in different research areas. Subsequently, researchers’ attention is drawn in the direction of greening the analytical methodologies and taking the Green Analytical Chemistry principles (GAC) into consideration. It is of high importance to appraise the environmental impact of each of the implemented green approaches. Compared to the other traditional green metrics (E-factor, Atom economy and the process profile), the eco scale is the optimum choice to assess the environmental impact of the analytical procedures used for pharmaceuticals analysis. For analytical methodologies, Eco-Scale is calculated by allotting penalty points to any factor of the used analytical procedure which disagree and not match with the model green analysis, where the perfect green analysis has its Eco-Scale value of 100. In this work, calculation and comparison of the Eco-Scale for some of the reported green analytical methods was done, to accentuate their greening potentials. Where the different scores can reveal how green the method is, compared to the ideal value. The study emphasizes that greenness measurement is not only about the waste quantity determination but also dictates a holistic scheme, considering all factors.

Keywords: eco scale, green analysis, environmentally friendly, pharmaceuticals analysis

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Authors: Rouighi Mustapha, Bouzid Laghaa Souad, Rouighi Tahar

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Due to rain Shortage and the increase of population in the last years, wells excavation and groundwater use for different purposes had been increased without any planning. This is a great challenge for our country. Moreover, this scarcity of water resources in this region is unfortunately combined with rapid fresh water resources quality deterioration, due to salinity and contamination processes. Therefore, it is necessary to conduct the studies about groundwater quality in Algeria. In this work consists in the identification of the factors which influence the water quality parameters in Laghouat region by using statistical analysis Principal Component Analysis (PCA), Hierarchical Cluster Analysis (HCA) and geographic information system (GIS) in an attempt to discriminate the sources of the variation of water quality variations. The results of PCA technique indicate that variables responsible for water quality composition are mainly related to soluble salts variables; natural processes and the nature of the rock which modifies significantly the water chemistry. Inferred from the positive correlation between K+ and NO3-, NO3- is believed to be human induced rather than naturally originated. In this study, the multivariate statistical analysis and GIS allows the hydrogeologist to have supplementary tools in the characterization and evaluating of aquifers.

Keywords: cluster, analysis, GIS, groundwater, laghouat, quality

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Authors: E. G. Zaki, M. A. Migahed, A. M. Al-Sabagh, E. A. Khamis

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Inhibition effect of four novel nonionic surfactants based on sulphonamide, of linear alkyl benzene sulphonic acid (LABS), was reacted with 1 mole triethylenetetramine, tetraethylenepentamine then Ethoxylation of amide X 65 type carbon steel in oil wells formation water under H2S environment was investigated by electrochemical measurements. Scanning electron microscopy (SEM) and energy dispersion X-ray (EDX) were used to characterize the steel surface. The results showed that these surfactants act as a corrosion inhibitor in and their inhibition efficiencies depend on the ethylene oxide content in the system. The obtained results showed that the percentage inhibition efficiency (η%) was increased by increasing the inhibitor concentration until the critical micelle concentration (CMC) reached The quantum chemistry calculations were carried out to study the molecular geometry and electronic structure of obtained derivatives. The energy gap between the highest occupied molecular orbital and lowest unoccupied molecular orbital has been calculated using the theoretical computations to reflect the chemical reactivity and kinetic stability of compounds.

Keywords: corrosion, surfactants, steel surface, quantum

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Authors: Mohamad Saab, Sidi Souvi

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In a major nuclear accident, the released fission products (FPs) and the structural materials are likely to influence the transport of iodine in the reactor coolant system (RCS) of a pressurized water reactor (PWR). So far, the thermodynamic data on cesium and silver species used to estimate the magnitude of FP release show some discrepancies, data are scarce and not reliable. For this reason, it is crucial to review the thermodynamic values related to cesium and silver materials. To this end, we have used state-of-the-art quantum chemical methods to compute the formation enthalpies and entropies of AgHMoO₄, CsHMoO₄, and AgCsMoO₄ in the gas phase. Different quantum chemical methods have been investigated (DFT and CCSD(T)) in order to predict the geometrical parameters and the energetics including the correlation energy. The geometries were optimized with TPSSh-5%HF method, followed by a single point calculation of the total electronic energies using the CCSD(T) wave function method. We thus propose with a final uncertainty of about 2 kJmol⁻¹ standard enthalpies of formation of AgHMoO₄, CsHMoO₄, and AgCsMoO₄.

Keywords: nuclear accident, ASTEC code, thermochemical database, quantum chemical methods

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Authors: Sevil Kaynar Turkoglu, Jinde Zhang, Jo Ann Ratto, Hanna Dodiuk, Samuel Kenig, Joey Mead

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Superhydrophilic, crack-free thin film coatings based on silica nanoparticles were fabricated by dip-coating method. Both thermodynamic and dynamic effects on the wetting properties of the thin films were investigated by modifying the coating formulation via changing the particle-to-binder ratio and weight % of silica in solution. The formulated coatings were characterized by a number of analyses. Water contact angle (WCA) measurements were conducted for all coatings to characterize the surface wetting properties. Scanning electron microscope (SEM) images were taken to examine the morphology of the coating surface. Atomic force microscopy (AFM) analysis was done to study surface topography. The presence of hydrophilic functional groups and nano-scale roughness were found to be responsible for the superhydrophilic behavior of the films. In addition, surface chemistry, compared to surface roughness, was found to be a primary factor affecting the wetting properties of the thin film coatings.

Keywords: poly (acrylic acid), silica nanoparticles, superhydrophilic coatings, surface wetting

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Authors: Regina M. Chiechio, Rémi Leguevél, Helene Solhi, Marie Madeleine Gueguen, Stephanie Dutertre, Xavier, Jean-Pierre Bazureau, Olivier Mignen, Pascale Even-Hernandez, Paolo Musumeci, Maria Jose Lo Faro, Valerie Marchi

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Thanks to their ultra-small size, high electron density, and low toxicity, gold nanoclusters (Au NCs) have unique photoelectrochemical and luminescence properties that make them very interesting for diagnosis bio-imaging and theranostics. These applications require control of their delivery and interaction with cells; for this reason, the surface chemistry of Au NCs is essential to determine their interaction with the targeted biological objects. Here we demonstrate their ability as markers of pancreatic tumor cells. By functionalizing the surface of the NCs with a recognition peptite (U11), the nanostructures are able to preferentially bind to pancreatic cancer cells via a receptor (uPAR) overexpressed by these cells. Furthermore, the NCs can mark even the nucleus without the need of fixing the cells. These nanostructures can therefore be used as a non-toxic, multivalent luminescent platform, capable of selectively recognizing tumor cells for bioimaging, drug delivery, and radiosensitization.

Keywords: gold nanoclusters, luminescence, biomarkers, pancreatic cancer, biomedical applications, bioimaging, fluorescent probes, drug delivery

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Authors: Samiul Islam Hazarika, Domngam Boje, Ananta Kumar Atta

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It is well familiar that solvents play a significant role in modern chemistry. Solvents can change the reactivity and physicochemical properties of molecules in a solution. Keeping this in mind, we have designed and synthesized a mono-triazolyl-linked pyrenyl-appended xylofuranose derivative for the detection of metal ions with changing solvent systems. The incorporation of a sugar backbone in the sensor increases the water solubility and biocompatibility. The experimental study revealed that the xylofuranose-based fluorescence probe did not exhibit any specific selectivity towards metal ions in acetonitrile (CH₃CN) solvent. Whereas, we revealed that triazole-linked pyrenyl-appended xylofuranose-based fluorescent sensor would exhibit high selectivity and sensitivity towards Au³⁺ ions in CH₃CN-H₂O (1/1, v/v) system. This observation might be explained by the viscosity and polarity differences of CH₃CN and CH₃CN-H₂O solvent systems. The formation of the sensor-Au³⁺ complex was also established by high-resolution mass spectrometry (HRMS) data of the complex.

Keywords: triazole, furanose, fluorometric, solvent dependent

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Authors: Salah Jellali, Nusiba Suliman, Yassine Charabi, Jamal Al-Sabahi, Ahmed Al Raeesi, Malik Al-Wardy, Mejdi Jeguirim

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Huge amounts of agricultural biomasses are worldwide produced. At the same time, large quantities of phosphorus are annually discharged into water bodies with possible serious effects onto the environment quality. The main objective of this work is to turn a local Omani biomass (date palm fronds wastes: DPFW) into an effective material for phosphorus recovery from aqueous and the reuse of this P-loaded material in agriculture as ecofriendly amendment. For this aim, the raw DPFW were firstly impregnated with 1 M salt separated solutions of CaCl₂, MgCl₂, FeCl₃, AlCl₃, and a mixture of MgCl₂/AlCl₃ for 24 h, and then pyrolyzed under N2 flow at 500 °C for 2 hours by using an adapted tubular furnace (Carbolite, UK). The synthetized biochars were deeply characterized through specific analyses concerning their morphology, structure, texture, and surface chemistry. These analyses included the use of a scanning electron microscope (SEM) coupled with an energy-dispersive X-Ray spectrometer (EDS), X-Ray diffraction (XRD), Fourier Transform Infrared (FTIR), sorption micrometrics, and X-ray Fluorescence (XRF) apparatus. Then, their efficiency in recovering phosphorus was investigated in batch mode for various contact times (1 min to 3 h), aqueous pH values (from 3 to 11), initial phosphorus concentrations (10-100 mg/L), presence of anions (nitrates, sulfates, and chlorides). In a second step, dynamic assays, by using laboratory columns (height of 30 cm and diameter of 3 cm), were performed in order to investigate the recovery of phosphorus by the modified biochar with a mixture of Mg/Al. The effect of the initial P concentration (25-100 mg/L), the bed depth height (3 to 8 g), and the flow rate (10-30 mL/min) was assessed. Experimental results showed that the biochars physico-chemical properties were very dependent on the type of the used modifying salt. The main affected parameters concerned the specific surface area, microporosity area, and the surface chemistry (pH of zero-point charge and available functional groups). These characteristics have significantly affected the phosphorus recovery efficiency from aqueous solutions. Indeed, the P removal efficiency in batch mode varies from about 5 mg/g for the Fe-modified biochar to more than 13 mg/g for the biochar functionalized with Mg/Al layered double hydroxides. Moreover, the P recovery seems to be a time dependent process and significantly affected by the pH of the aqueous media and the presence of foreign anions due to competition phenomenon. The laboratory column study of phosphorus recovery by the biochar functionalized with Mg/Al layered double hydroxides showed that this process is affected by the used phosphorus concentration, the flow rate, and especially the column bed depth height. Indeed, the phosphorus recovered amount increased from about 4.9 to more than 9.3 mg/g used biochar mass of 3 and 8 g, respectively. This work proved that salt-modified palm fronds-derived biochars could be considered as attractive and promising materials for phosphorus recovery from aqueous solutions even under dynamic conditions. The valorization of these P-loaded-modified biochars as eco-friendly amendment for agricultural soils is necessary will promote sustainability and circular economy concepts in the management of both liquid and solid wastes.

Keywords: date palm wastes, Mg/Al double-layered hydroxides functionalized biochars, phosphorus, recovery, sustainability, circular economy

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Authors: Rama Bhattacharyya, S. N. Ojha, Umesh K. Singh

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Anthropogenic control on groundwater chemistry has emerged as a critical concern now-a-days, especially in the industrial areas. In view of this, a comprehensive study on the distribution of the heavy metal in the groundwater was conducted to investigate the impact of urbanization in the aquatic media. Water samples either from well or borehole from Fourty different sites in and around, Durgapur, West Bengal were collected for this purpose. The samples were analyzed using Inductively Coupled Plasma Mass Spectrometry (ICP-MS) for Calcium (Ca), Cobalt (Co), Chromium (Cr), Copper (Cu), Iron (Fe), Potassium (K), Magnesium (Mg), Manganese (Mn), Sodium (Na), Nickel (Ni), Lead (Pb), Zinc (Zn) content and the levels were compared with WHO specified maximum contaminant level as well as permissible limits given by the Bureau of Indian Standards (BIS). The result obtained from the present study indicates a significant risk to the population of this important emerging ‘smart city’ of eastern India. Because of the toxicity of these metals and the fact that for many tube-wells, dug-wells and bore-wells are the only sources of the water supply for a major fraction of the population in this environment. In this study, an attempt has been made to develop metal contamination risk map.

Keywords: heavy metals, ground water, maximum contamination level, ICP-MS

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Authors: Christiana Fwenji Zumyil, Toma Maina Antip

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Environmental Science subject is currently not an independent subject taught in secondary schools in Nigeria like Biology, Agricultural Science, Chemistry, Geography and other subjects that students take final exams (West Africa Examination Council, WAEC, National Examination Council, NEC, National Board for Technical Education, NABTED)., on it but its elements/topics/contents are integrated into the curriculum of the subjects mentioned, and because of that, it becomes difficult to know what should be taught and how it should be taught. Currently, it is still difficult to implement student-centered strategies in the classroom. Through this study, we sought to diagnose the difficulties, advantages and perceptions that Environmental Teachers experience when conceiving and implementing Science-Technology-Society (STS) strategies in SS2 classes at the Secondary Education level. Four semi-structured interviews were conducted with Secondary School Environmental Teachers. Despite the difficulties found, the advantages, the motivation and the involvement of the students that this teaching perspective enables to lead the teacher to continue developing and implementing STS strategies in the classroom.

Keywords: environment, science, technology, society, science-technology-society, science education, secondary teaching

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Authors: Manoj Kumar

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Ionization cross sections of molecules due to electron impact play an important role in chemical processes in various branches of applied physics, such as radiation chemistry, gas discharges, plasmas etching in semiconductors, planetary upper atmospheric physics, mass spectrometry, etc. In the present work, we have calculated the total ionization cross sections for Adenine (C₅H₅N₅), a biologically important molecule, by electron impact in the incident electron energy range from ionization threshold to 2 keV employing a well-known Jain-Khare semiempirical formulation based on Bethe and Möllor cross sections. In the non-availability of the experimental results, the present results are in good agreement qualitatively as well as quantitatively with available theoretical results. The present results drive our confidence for further investigation of complex bio-molecule with better accuracy. Notwithstanding, the present method can deduce reliable cross-sectional data for complex targets with adequate accuracy and may facilitate the acclimatization of calculated cross-sections into atomic molecular cross-section data sets for modeling codes and other applications.

Keywords: electron impact ionization cross-sections, oscillator strength, jain-khare semiempirical approach

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Authors: Sehrish Iftikhar, Ahmad Ali Shahid, Kiran Nawaz, Waheed Anwar

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Discovery and development of new compounds require intense studies in chemistry, biochemistry. Numerous experiments under laboratory-, greenhouse- and field conditions can be performed to select suitable candidates and to understand their full potential. Novel fungicides are fundamental to combat plant diseases. Fusarium solani is important plant pathogen. New broad spectrum foliar fungicides against complex II were designed in this study. Complex II, namely succinate dehydrogenase (SDH), or succinate quinone oxidoreductase (SQR) is a multi-subunit enzyme at the crossroads of TCA and ETC at the inner mitochondrial membrane. The need for new and innovative fungicides is driven by resistance management, regulatory hurdles and increasing customer expectations amongst others. Fungicidal activity was assessed for the effect on mycelial growth and spore germination of the fungi using fungicide amended media assay. In mycelial growth assay compounds C10 and C6 were highly active against all the isolates. The compounds C1 and C10 were found most potent in spore germination test. It fully proved that the SDHIs designed in this paper displayed as good inhibitory effects against Fusarium solani.

Keywords: Wilt, Fusarium, SDH, antifungal

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Authors: Sundaram Arulmozhiraja, Kanade Shimizu, Yuta Yamamoto, Satoshi Ichikawa, Maenaka Katsumi, Hiroaki Tokiwa

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Drug discovery is shifting from small molecule based drugs targeting local active site to middle molecules (MM) targeting large, flat, and groove-shaped binding sites, for example, protein-protein interface because at least half of all targets assumed to be involved in human disease have been classified as “difficult to drug” with traditional small molecules. Hence, MMs such as peptides, natural products, glycans, nucleic acids with various high potent bioactivities become important targets for drug discovery programs in the recent years as they could be used for ‘undruggable” intracellular targets. Cell membrane permeability is one of the key properties of pharmacodynamically active MM drug compounds and so evaluating this property for the potential MMs is crucial. Computational prediction for cell membrane permeability of molecules is very challenging; however, recent advancement in the molecular dynamics simulations help to solve this issue partially. It is expected that MMs with high membrane permeability will enable drug discovery research to expand its borders towards intracellular targets. Further to understand the chemistry behind the permeability of MMs, it is necessary to investigate their conformational changes during the permeation through membrane and for that their interactions with the membrane field should be studied reliably because these interactions involve various non-bonding interactions such as hydrogen bonding, -stacking, charge-transfer, polarization dispersion, and non-classical weak hydrogen bonding. Therefore, parameters-based classical mechanics calculations are hardly sufficient to investigate these interactions rather, quantum mechanical (QM) calculations are essential. Fragment molecular orbital (FMO) method could be used for such purpose as it performs ab initio QM calculations by dividing the system into fragments. The present work is aimed to study the cell permeability of middle molecules using molecular dynamics simulations and FMO-QM calculations. For this purpose, a natural compound syringolin and its analogues were considered in this study. Molecular simulations were performed using NAMD and Gromacs programs with CHARMM force field. FMO calculations were performed using the PAICS program at the correlated Resolution-of-Identity second-order Moller Plesset (RI-MP2) level with the cc-pVDZ basis set. The simulations clearly show that while syringolin could not permeate the membrane, its selected analogues go through the medium in nano second scale. These correlates well with the existing experimental evidences that these syringolin analogues are membrane-permeable compounds. Further analyses indicate that intramolecular -stacking interactions in the syringolin analogues influenced their permeability positively. These intramolecular interactions reduce the polarity of these analogues so that they could permeate the lipophilic cell membrane. Conclusively, the cell membrane permeability of various middle molecules with potent bioactivities is efficiently studied using molecular dynamics simulations. Insight of this behavior is thoroughly investigated using FMO-QM calculations. Results obtained in the present study indicate that non-bonding intramolecular interactions such as hydrogen-bonding and -stacking along with the conformational flexibility of MMs are essential for amicable membrane permeation. These results are interesting and are nice example for this theoretical calculation approach that could be used to study the permeability of other middle molecules. This work was supported by Japan Agency for Medical Research and Development (AMED) under Grant Number 18ae0101047.

Keywords: fragment molecular orbital theory, membrane permeability, middle molecules, molecular dynamics simulation

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Authors: Iram Batool, Aamer Saeed, Irfan Zia Qureshi, Ayesha Razzaq, Saima Kalsoom

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Heterocyclic compounds analogues and their derivatives have attracted strong interest in medicinal chemistry due to their biological and pharmacological properties. A series of new thiazolopyrimidine carboxylates were conveniently synthesized by one-pot three-component reaction of ethyl acetoacetate, 2-aminothiazole and benzaldehyde substituted with electron-donating and electron-withdrawing groups in order to find some more potent antidiabetic and antibacterial drugs. The structures of synthesized compounds were characterized by elemental analysis, IR, 1H NMR, 13C NMR spectroscopy. An in vitro antidiabetic effect was evaluated in adult male BALB/c mice and antibacterial activities were tested against Micrococcus luteus, Salmonella typhimurium, Bacillus subtilis, Bordetella bronchiseptica and Escherichia coli. Some of the tested compounds proved to possess good to excellent activities more than the reference drugs. An in silico molecular docking was also performed on synthesized compounds. The current study is expected to provide useful insights into the design of antidiabetic and antibacterial drugs and understanding the mechanism by which such drugs interact with RNA and diabetes target and exert their biochemical action.

Keywords: antidiabetic, antibacterial, MOE docking, thiazolopyrimidine

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Authors: Kasra Khorsand-Kazemi, Bianca Vizcaino, Mandeep Chhajer Jain, Maryam Moradpour

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This work presents an approach to characterize a non- contact microwave sensor using waveguides for different standard liquids such as ethanol, methanol and 2-propanol (Isopropyl Alcohol). Wideband waveguides operating between 12.4GHz to 18 GHz form the core of the sensing structure. Waveguides are sensitive to changes in conductivity of the sample under test (SUT), making them an ideal tool to characterize different polar liquids. As conductivity of the sample under test increase, the loss tangent of the material increase, thereby decreasing the S21 (dB) response of the waveguide. Among all the standard liquids measured, methanol exhibits the highest conductivity and 2-Propanol exhibits the lowest. The cutoff frequency measured for ethanol, 2-propanol, and methanol are 10.28 GHz, 10.32 GHz, and 10.38 GHz respectively. The measured results can be correlated with the loss tangent results of the standard liquid measured using the dielectric probe. This conclusively enables us to characterize different liquids using waveguides expanding the potential future applications in domains ranging from water quality management to bio-medical, chemistry and agriculture.

Keywords: Waveguides, , Microwave sensors, , Standard liquids characterization, Non-contact sensing

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Authors: Somayeh Khanjani, Hamideh Abolghasemi, Hadi Shirzad, Samaneh Nabavi

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At world market can be currently encountered a wide range of gemological objects that are incorrectly declared, treated, or it concerns completely different materials that try to copy precious objects more or less successfully. Counterfeiting of precious commodities is a problem faced by governments in most countries. Police have seized many counterfeit coins that looked like the real coins and because the feeling to the touch and the weight were very similar to those of real coins. Most people were fooled and believed that the counterfeit coins were real ones. These counterfeit coins may have been made by big criminal organizations. To elucidate the manufacturing process, not only the quantitative analysis of the coins but also the comparison of their morphological characteristics was necessary. Several modern techniques have been applied to prevent counterfeiting of coins. The objective of this study was to demonstrate the potential of X-ray Fluorescence (XRF) technique and the other analytical techniques for example SEM/EDX/WDX, FT-IR/ATR and Raman Spectroscopy. Using four elements (Cu, Ag, Au and Zn) and obtaining XRF for several samples, they could be discriminated. XRF technique and SEM/EDX/WDX are used for study of chemical composition. XRF analyzers provide a fast, accurate, nondestructive method to test the purity and chemistry of all precious metals. XRF is a very promising technique for rapid and non destructive counterfeit coins identification in forensic science.

Keywords: counterfeit coins, X-ray fluorescence, forensic, FT-IR

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Authors: Randy Price, Harbir Antil, Rainald Löhner, Fumiya Togashi

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Chemically reacting flows are common in engineering applications such as hypersonic flow, combustion, explosions, manufacturing process, and environmental assessments. The number of reactions in combustion simulations can exceed 100, making a large number of flow and combustion problems beyond the capabilities of current supercomputers. Motivated by this, deep neural networks (DNNs) will be introduced with the goal of eventually replacing the existing chemistry software packages with DNNs. The DNNs used in this paper are motivated by the Residual Neural Network (ResNet) architecture. In the continuum limit, ResNets become an optimization problem constrained by an ODE. Such a feature allows the use of ODE control techniques to enhance the DNNs. In this work, DNNs are constructed, which update the species un at the nᵗʰ timestep to uⁿ⁺¹ at the n+1ᵗʰ timestep. Parallel DNNs are trained for each species, taking in uⁿ as input and outputting one component of uⁿ⁺¹. These DNNs are applied to multiple species and reactions common in chemically reacting flows such as H₂-O₂ reactions. Experimental results show that the DNNs are able to accurately replicate the dynamics in various situations and in the presence of errors.

Keywords: chemical reacting flows, computational fluid dynamics, ODEs, residual neural networks, ResNets

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Authors: Sweta Iyer, Nemeshwaree Behary, Vincent Nierstrasz

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Various organisms involve bioluminescence for their particular biological function. The bio-based molecules responsible for bioluminescence vary from one species to another, research has been done to identify the chemistry and different mechanisms involved in light production in living organisms. The light emitting chemical systems such as firefly and bacterial luminous mostly involves enzyme-catalyzed reactions and is widely used for ATP measurement, bioluminescence imaging, environmental biosensors etc. Our strategy is to design bioluminescent textiles using such bioluminescent systems. Hence, a detailed literature work was carried out to study on how to mimic bioluminescence effect seen in nature. Reaction mechanisms in various bioluminescent living organisms were studied and the components or molecules responsible for luminescence were identified. However, the challenge is to obtain the same effect on textiles by immobilizing enzymes responsible for light creation. Another challenge is also to regenerate substrates involved in the reaction system to create a longer lasting illumination in bioluminescent textiles. Natural film-forming polymers were used to immobilize the reactive components including enzymes on textile materials to design a biomimetic luminescent textile.

Keywords: bioluminescence, biomimetic, immobilize, luminescent textile

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Authors: Prajakta Katti, Suryasarathi Bose, S. Kumar

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In this work, carboxyl functionalized multiwall carbon nanotubes (a-MWNTs) covalently grafted with hydroxylated functionalized poly (ether ether ketone), HPEEK, which is miscible with the pre-polymer (epoxy) through the esterification reaction. The functionalized MWNTs were systematically characterized using spectroscopic techniques. The epoxy composites containing a-MWNTs and HPEEK grafted multiwall carbon nanotubes (HPEEK-g-MWNTs) were formulated using mechanical stirring coupled with a bath sonicator to improve the dispersion property of the nanoparticles and were subsequently cured at 80 ̊C and post cured at 180 ̊C. With the addition of 0.5 wt% of HPEEK-g-MWNTs, an impressive 44% enhancement in the storage modulus, 22% increase in tensile strength and 38% increase in fracture toughness was observed with respect to neat epoxy. In addition to these mechanical properties, the epoxy composites displayed significant enhancement in the hardness without reducing thermal stability. These improved properties were attributed to the tailored interface between HPEEK-MWNTs and epoxy matrix.

Keywords: epoxy, MWNTs, HPEEK-g-MWNTs, tensile properties, nanoindentation, fracture toughness

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Authors: Sebastian Gerber, Julian Fesel, Christian Zimmer, Pauline Yzombard, Daniel Comparat, Michael Doser

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Molecular anions play a central role in a wide range of fields: from atmospheric and interstellar science, anionic superhalogens to the chemistry of highly correlated systems. However, up to now the synthesis of negative ions in a controlled manner at ultracold temperatures, relevant for the processes in which they are involved, is currently limited to a few Kelvin by supersonic beam expansion followed by resistive, buffer gas or electron cooling in cryogenic environments. We present a realistic scheme for laser cooling of C2- molecules to sub-Kelvin temperatures, which has so far only been achieved for a few neutral diatomic molecules. The generation of a pulsed source of C2- and subsequent laser cooling techniques of C2- molecules confined in a Penning trap are reviewed. Further, laser cooling of one anionic species would allow to sympathetically cool other molecular anions, electrons and antiprotons that are confined in the same trapping potential. In this presentation the status of the experiment and the feasibility of C2- sympathetic Doppler laser cooling, photo-detachment cooling and AC-Stark Sisyphus cooling will be reviewed.

Keywords: antiprotons, anions, cooling of ions and molecules, Doppler cooling, photo-detachment, penning trap, Sisyphus cooling, sympathetic cooling

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Authors: R. Chanajaree, D. Luanwiset, K. Pongpratea

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Dye removal is an environmental concern because the textile industries have been increasing by world population and industrialization. Adsorption is the technique to find adsorbents to remove dyes from wastewater. This method is low-cost and effective for dye removal. This work tries to develop effective adsorbents using the computational approach because it will be able to predict the possibility of the adsorbents for specific dyes in terms of binding free energies. The computational approach is faster and cheaper than the experimental approach in case of finding the best adsorbents. All starting structures of dyes and adsorbents are optimized by quantum calculation. The complexes between dyes and adsorbents are generated by the docking method. The obtained binding free energies from docking are compared to binding free energies from the experimental data. The calculated energies can be ranked as same as the experimental results. In addition, this work also shows the possible orientation of the complexes. This work used two experimental groups of the complexes of the dyes and adsorbents. In the first group, there are chitosan (adsorbent) and two dyes (reactive red (RR) and direct sun yellow (DY)). In the second group, there are poly(1,2-epoxy-3-phenoxy) propane (PEPP), which is the adsorbent, and 2 dyes of bromocresol green (BCG) and alizarin yellow (AY).

Keywords: dyes removal, binding free energies, quantum calculation, docking

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Authors: Princess Stephanie P. Llanos, Rinlee Butch M. Cervera

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Lithium iron phosphate (LiFePO4) is a potential cathode material for lithium-ion batteries due to its promising characteristics. In this study, carbon-coated nanograined LiFePO4 is synthesized via wet chemistry method at a low temperature of 400 °C and investigated its performance as a cathode in Lithium battery. The X-ray diffraction pattern of the synthesized samples can be indexed to an orthorhombic LiFePO4 structure. Agglomerated particles that range from 200 nm to 300 nm are observed from scanning electron microscopy images. Transmission electron microscopy images confirm the crystalline structure of LiFePO4 and coating of amorphous carbon layer. Elemental mapping using Energy dispersive spectroscopy analysis revealed the homogeneous dispersion of Fe, P, O, and C elements. On the other hand, the electrochemical performances of the synthesized cathodes were investigated using cyclic voltammetry, galvanostatic charge/discharge tests with different C-rates, and cycling performances. Galvanostatic charge and discharge measurements revealed that the sample sintered at 400 °C for 3 hours with carbon coating demonstrated the highest capacity among the samples which reaches up to 160 mAhg⁻¹ at 0.1C rate.

Keywords: cathode, charge-discharge, electrochemical, lithium batteries

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Authors: Junkal Gutierrez, Hernane S. Barud, Sidney J. L. Ribeiro, Agnieszka Tercjak

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Nowadays the interest on green nanocomposites and on the development of more environmental friendly products has been increased. Bacterial cellulose has been recently investigated as an attractive environmentally friendly material for the preparation of low-cost nanocomposites. The formation of cellulose by laboratory bacterial cultures is an interesting and attractive biomimetic access to obtain pure cellulose with excellent properties. Additionally, properties as molar mass, molar mass distribution, and the supramolecular structure could be control using different bacterial strain, culture mediums and conditions, including the incorporation of different additives. This kind of cellulose is a natural nanomaterial, and therefore, it has a high surface-to-volume ratio which is highly advantageous in composites production. Such property combined with good biocompatibility, high tensile strength, and high crystallinity makes bacterial cellulose a potential material for applications in different fields. The aim of this investigation work was the fabrication of novel hybrid inorganic-organic composites based on bacterial cellulose, cultivated in our laboratory, as a template. This kind of biohybrid nanocomposites gathers together excellent properties of bacterial cellulose with the ones displayed by typical inorganic nanoparticles like optical, magnetic and electrical properties, luminescence, ionic conductivity and selectivity, as well as chemical or biochemical activity. In addition, the functionalization of cellulose with inorganic materials opens new pathways for the fabrication of novel multifunctional hybrid materials with promising properties for a wide range of applications namely electronic paper, flexible displays, solar cells, sensors, among others. In this work, different pathways for fabrication of multifunctional biohybrid nanopapers with tunable properties based on BC modified with amphiphilic poly(ethylene oxide-b-propylene oxide-b-ethylene oxide) (EPE) block copolymer, sol-gel synthesized nanoparticles (titanium, vanadium and a mixture of both oxides) and functionalized iron oxide nanoparticles will be presented. In situ (biosynthesized) and ex situ (at post-production level) approaches were successfully used to modify BC membranes. Bacterial cellulose based biocomposites modified with different EPE block copolymer contents were developed by in situ technique. Thus, BC growth conditions were manipulated to fabricate EPE/BC nanocomposite during the biosynthesis. Additionally, hybrid inorganic/organic nanocomposites based on BC membranes and inorganic nanoparticles were designed via ex-situ method, by immersion of never-dried BC membranes into different nanoparticle solutions. On the one hand, sol-gel synthesized nanoparticles (titanium, vanadium and a mixture of both oxides) and on the other hand superparamagnetic iron oxide nanoparticles (SPION), Fe2O3-PEO solution. The morphology of designed novel bionanocomposites hybrid materials was investigated by atomic force microscopy (AFM) and scanning electron microscopy (SEM). In order to characterized obtained materials from the point of view of future applications different techniques were employed. On the one hand, optical properties were analyzed by UV-vis spectroscopy and spectrofluorimetry and on the other hand electrical properties were studied at nano and macroscale using electric force microscopy (EFM), tunneling atomic force microscopy (TUNA) and Keithley semiconductor analyzer, respectively. Magnetic properties were measured by means of magnetic force microscopy (MFM). Additionally, mechanical properties were also analyzed.

Keywords: bacterial cellulose, block copolymer, advanced characterization techniques, nanoparticles

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Authors: Abdelhadi Adam Salih Denei

Abstract:

Silver nanoparticles (AgNPs) have been used in cancer therapy, and the area of nanomedicine has made unheard-of strides in recent years. A thorough summary of the development and assessment of AgNPs for their possible use in the fight against cancer is the goal of this review. Targeted delivery methods have been designed to optimise therapeutic efficacy by using AgNPs' distinct physicochemical features, such as their size, shape, and surface chemistry. Firstly, the study provides an overview of the several synthesis routes—both chemical and green—that are used to create AgNPs. Natural extracts and biomolecules are used in green synthesis techniques, which are becoming more and more popular since they are biocompatible and environmentally benign. It is next described how synthesis factors affect the physicochemical properties of AgNPs, emphasising how crucial it is to modify these parameters for particular therapeutic uses. An extensive analysis is conducted on the anticancer potential of AgNPs, emphasising their capacity to trigger apoptosis, impede angiogenesis, and alter cellular signalling pathways. The analysis also investigates the potential benefits of combining AgNPs with currently used cancer treatment techniques, including radiation and chemotherapy. AgNPs' safety profile for use in clinical settings is clarified by a comprehensive evaluation of their cytotoxicity and biocompatibility.

Keywords: silver nanoparticles, cancer, nanocarrier system, targeted delivery

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Authors: Ramandeep Kaur, Ashok Kumar Malik

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Fabric Phase Sorptive Extraction (FPSE) combined with Gas chromatography Mass Spectrometry (GCMS) has been developed for the determination of nineteen organochlorine pesticides in various aqueous samples. The method consolidates the features of sol-gel derived microextraction sorbents with rich surface chemistry of cellulose fabric substrate which could directly extract sample from complex sample matrices and incredibly improve the operation with decreased pretreatment time. Some vital parameters such as kind and volume of extraction solvent and extraction time were examinedand optimized. Calibration curves were obtained in the concentration range 0.5-500 ng/mL. Under the optimum conditions, the limits of detection (LODs) were in the range 0.033 ng/mL to 0.136 ng/mL. The relative standard deviations (RSDs) for extraction of 10 ng/mL 0f OCPs were less than 10%. The developed method has been applied for the quantification of these compounds in aqueous and fruit juice samples. The results obtained proved the present method to be rapid and feasible for the determination of organochlorine pesticides in aqueous samples.

Keywords: fabric phase sorptive extraction, gas chromatography-mass spectrometry, organochlorine pesticides, sample pretreatment

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