Search results for: silane chemistry

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: Adamantini Loukodimou, David Weston, Shiladitya Paul

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Offshore structures are subjected to harsh environments. It is documented that carbon steel needs protection from corrosion. The combined effect of UV radiation, seawater splash, and fluctuating temperatures diminish the integrity of these structures. In addition, the possibility of damage caused by floating ice, seaborne debris, and maintenance boats make them even more vulnerable. Their inspection and maintenance when far out in the sea are difficult, risky, and expensive. The most known method of mitigating corrosion of offshore structures is the use of cathodic protection. There are several zones in an offshore wind turbine. In the atmospheric zone, due to the lack of a continuous electrolyte (seawater) layer between the structure and the anode at all times, this method proves inefficient. Thus, the use of protective coatings becomes indispensable. This research focuses on the atmospheric zone. The conversion of commercially available and conventional paint (epoxy) system to an autonomous self-healing paint system via the addition of suitable encapsulated healing agents and catalyst is investigated in this work. These coating systems, which can self-heal when damaged, can provide a cost-effective engineering solution to corrosion and related problems. When the damage of the paint coating occurs, the microcapsules are designed to rupture and release the self-healing liquid (monomer), which then will react in the presence of the catalyst and solidify (polymerization), resulting in healing. The catalyst should be compatible with the system because otherwise, the self-healing process will not occur. The carbon steel substrate will be exposed to a corrosive environment, so the use of a sacrificial layer of Zn is also investigated. More specifically, the first layer of this new coating system will be TSZA (Thermally Sprayed Zn85/Al15) and will be applied on carbon steel samples with dimensions 100 x 150 mm after being blasted with alumina (size F24) as part of the surface preparation. Based on the literature, it corrodes readily, so one additional paint layer enriched with microcapsules will be added. Also, the reaction and the curing time are of high importance in order for this bilayer system of coating to work successfully. For the first experiments, polystyrene microcapsules loaded with 3-octanoyltio-1-propyltriethoxysilane were conducted. Electrochemical experiments such as Electrochemical Impedance Spectroscopy (EIS) confirmed the corrosion inhibiting properties of the silane. The diameter of the microcapsules was about 150-200 microns. Further experiments were conducted with different reagents and methods in order to obtain diameters of about 50 microns, and their self-healing properties were tested in synthetic seawater using electrochemical techniques. The use of combined paint/electrodeposited coatings allows for further novel development of composite coating systems. The potential for the application of these coatings in offshore structures will be discussed.

Keywords: corrosion mitigation, microcapsules, offshore wind turbines, self-healing

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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: G. C. Santini, C. Potrich, L. Lunelli, L. Vanzetti, S. Marasso, M. Cocuzza, C. Pederzolli

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The relevance of circulating miRNAs as non-invasive biomarkers for several pathologies is nowadays undoubtedly clear, as they have been found to have both diagnostic and prognostic value able to add fundamental information to patients’ clinical picture. The availability of these data, however, relies on a time-consuming process spanning from the sample collection and processing to the data analysis. In light of this, strategies which are able to ease this procedure are in high demand and considerable effort have been made in developing Lab-on-a-chip (LOC) devices able to speed up and standardise the bench work. In this context, a very promising polydimethylsiloxane (PDMS)-based microdevice which integrates the processing of the biological sample, i.e. purification of extracellular miRNAs, and reverse transcription was previously developed in our lab. In this study, we aimed at the improvement of the miRNA extraction performances of this micro device by increasing the ability of its surface to absorb extracellular miRNAs from biological samples. For this purpose, we focused on the modulation of two properties of the material: roughness and charge. PDMS surface roughness was modulated by casting with several templates (terminated with silicon oxide coated by a thin anti-adhesion aluminum layer), followed by a panel of curing conditions. Atomic force microscopy (AFM) was employed to estimate changes at the nanometric scale. To introduce modifications in surface charge we functionalized PDMS with different mixes of positively charged 3-aminopropyltrimethoxysilanes (APTMS) and neutral poly(ethylene glycol) silane (PEG). The surface chemical composition was characterized by X-ray photoelectron spectroscopy (XPS) and the number of exposed primary amines was quantified with the reagent sulfosuccinimidyl-4-o-(4,4-dimethoxytrityl) butyrate (s-SDTB). As our final end point, the adsorption rate of all these different conditions was assessed by fluorescence microscopy by incubating a synthetic fluorescently-labeled miRNA. Our preliminary analysis identified casting on thermally grown silicon oxide, followed by a curing step at 85°C for 1 hour, as the most efficient technique to obtain a PDMS surface roughness in the nanometric scaleable to trap miRNA. In addition, functionalisation with 0.1% APTMS and 0.9% PEG was found to be a necessary step to significantly increase the amount of microRNA adsorbed on the surface, therefore, available for further steps as on-chip reverse transcription. These findings show a substantial improvement in the extraction efficiency of our PDMS microdevice, ultimately leading to an important step forward in the development of an innovative, easy-to-use and integrated system for the direct purification of less abundant circulating microRNAs.

Keywords: circulating miRNAs, diagnostics, Lab-on-a-chip, polydimethylsiloxane (PDMS)

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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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Authors: Ankita Jadon, Sidi Souvi, Nathalie Girault, Denis Petitprez

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The interaction of fission products (FP) with sodium carbonate (Na₂CO₃) aerosols is of a high safety concern because of their potential role in the radiological source term mitigation by FP trapping. In a sodium-cooled fast nuclear reactor (SFR) experiencing a severe accident, sodium (Na) aerosols can be formed after the ejection of the liquid Na coolant inside the containment. The surface interactions between these aerosols and different FP species have been investigated using ab-initio, density functional theory (DFT) calculations using Vienna ab-initio simulation package (VASP). In addition, an improved thermodynamic model has been proposed to treat DFT-VASP calculated energies to extrapolate them to temperatures and pressures of interest in our study. A combined experimental and theoretical chemistry study has been carried out to have both atomistic and macroscopic understanding of the chemical processes; the theoretical chemistry part of this approach is presented in this paper. The Perdew, Burke, and Ernzerhof functional were applied in combination with Grimme’s van der Waals correction to compute exchange-correlational energy at 0 K. Seven different surface cleavages were studied of Ƴ-Na₂CO₃ phase (stable at 603.15 K), it was found that for defect-free surfaces, the (001) facet is the most stable. Furthermore, calculations were performed to study surface defects and reconstructions on the ideal surface. All the studied surface defects were found to be less stable than the ideal surface. More than one adsorbate-ligand configurations were found to be stable confirming that FP vapors could be trapped on various adsorption sites. The calculated adsorption energies (Eads, eV) for the three most stable adsorption sites for I₂ are -1.33, -1.088, and -1.085. Moreover, the adsorption of the first molecule of I₂ changes the surface in a way which would favor stronger adsorption of a second molecule of I2 (Eads, eV = -1.261). For HI adsorption, the most favored reactions have the following Eads (eV) -1.982, -1.790, -1.683 implying that HI would be more reactive than I₂. In addition to FP species, adsorption of H₂O was also studied as the hydrated surface can have different reactivity than the bare surface. One thermodynamically favored site for H₂O adsorption was found with an Eads, eV of -0.754. Finally, the calculations of hydrated surfaces of Na₂CO₃ show that a layer of water adsorbed on the surface significantly reduces its affinity for iodine (Eads, eV = -1.066). According to the thermodynamic model built, the required partial pressure at 373 K to have adsorption of the first layer of iodine is 4.57×10⁻⁴ bar. The second layer will be adsorbed at partial pressures higher than 8.56×10⁻⁶ bar; a layer of water on the surface will increase these pressure almost ten folds to 3.71×10⁻³ bar. The surface interacts with elemental Cs with an Eads (eV) of -1.60, while interacts even strongly with CsI with an Eads (eV) of -2.39. More results on the interactions between Na₂CO₃ (001) and cesium-based FP will also be presented in this paper.

Keywords: iodine uptake, sodium carbonate surface, sodium-cooled fast nuclear reactor, DFT calculations, fission products

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Authors: Elakneswaran Yogarajah, Toyoharu Nawa, Eiji Owaki

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Cement-based materials have been using in various reinforced concrete structural components as well as in nuclear waste repositories. The sulfate attack has been an environmental issue for cement-based materials exposed to sulfate bearing groundwater or soils, and it plays an important role in the durability of concrete structures. The reaction between penetrating sulfate ions and cement hydrates can result in swelling, spalling and cracking of cement matrix in concrete. These processes induce a reduction of mechanical properties and a decrease of service life of an affected structure. It has been identified that the precipitation of secondary sulfate bearing phases such as ettringite, gypsum, and thaumasite can cause the damage. Furthermore, crystallization of soluble salts such as sodium sulfate crystals induces degradation due to formation and phase changes. Crystallization of mirabilite (Na₂SO₄:10H₂O) and thenardite (Na₂SO₄) or their phase changes (mirabilite to thenardite or vice versa) due to temperature or sodium sulfate concentration do not involve any chemical interaction with cement hydrates. Over the past couple of decades, an intensive work has been carried out on sulfate attack in cement-based materials. However, there are several uncertainties still exist regarding the mechanism for the damage of concrete in sulfate environments. In this study, modelling work has been conducted to investigate the chemical degradation of cementitious materials in various sulfate environments. Both internal and external sulfate attack are considered for the simulation. In the internal sulfate attack, hydrate assemblage and pore solution chemistry of co-hydrating Portland cement (PC) and slag mixing with sodium sulfate solution are calculated to determine the degradation of the PC and slag-blended cementitious materials. Pitzer interactions coefficients were used to calculate the activity coefficients of solution chemistry at high ionic strength. The deterioration mechanism of co-hydrating cementitious materials with 25% of Na₂SO₄ by weight is the formation of mirabilite crystals and ettringite. Their formation strongly depends on sodium sulfate concentration and temperature. For the external sulfate attack, the deterioration of various types of cementitious materials under external sulfate ingress is simulated through reactive transport model. The reactive transport model is verified with experimental data in terms of phase assemblage of various cementitious materials with spatial distribution for different sulfate solution. Finally, the reactive transport model is used to predict the long-term performance of cementitious materials exposed to 10% of Na₂SO₄ for 1000 years. The dissolution of cement hydrates and secondary formation of sulfate-bearing products mainly ettringite are the dominant degradation mechanisms, but not the sodium sulfate crystallization.

Keywords: thermodynamic calculations, reactive transport, radioactive waste disposal, PHREEQC

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Authors: Agnė Mikalauskaitė, Renata Karpicz, Vitalijus Karabanovas, Arūnas Jagminas

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The use of biocompatible precursors for the synthesis and stabilization of fluorescent gold nanoclusters (NCs) with strong red photoluminescence creates an important link between natural sciences and nanotechnology. Herein, we report the cost-effective synthesis of Au nanoclusters by templating and reduction of chloroauric acid with the cheap amino acid food supplements. This synthesis under the optimized conditions leads to the formation of biocompatible Au NCs having good stability and intense red photoluminescence, peaked at 680 to 705 nm, with a quantum yield (QY) of ≈7% and the average lifetime of up to several µs. The composition and luminescent properties of the obtained NCs were compared with ones formed via well-known bovine serum albumin reduction approach. Our findings implied that synthesized Au NCs tend to accumulate in more tumorigenic breast cancer cells (line MDA-MB-213) and after dialysis can be prospective for bio imagining.

Keywords: gold nanoclusters, proteins, materials chemistry, red-photoluminescence, bioimaging

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Authors: Kamel Al-Khaled

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Reaction-diffusion equations are commonly used in population biology to model the spread of biological species. In this paper, we propose a fractional reaction-diffusion equation, where the classical second derivative diffusion term is replaced by a fractional derivative of order less than two. Based on the symbolic computation system Mathematica, Adomian decomposition method, developed for fractional differential equations, is directly extended to derive explicit and numerical solutions of space fractional reaction-diffusion equations. The fractional derivative is described in the Caputo sense. Finally, the recent appearance of fractional reaction-diffusion equations as models in some fields such as cell biology, chemistry, physics, and finance, makes it necessary to apply the results reported here to some numerical examples.

Keywords: fractional partial differential equations, reaction-diffusion equations, adomian decomposition, biological species

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Authors: Prabhat Kashyap, Krishan Kumar

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Delhi, the capital of India, is one of the most populated and polluted city among the world. In terms of air quality, Delhi’s air is degrading day by day & becomes worst of any major city in the world. The role of biogenic volatile organic compounds (BVOCs) is not much studied in cities like Delhi as a culprit for degraded air quality. They not only play a critical role in rural areas but also determine the atmospheric chemistry of urban areas as well. Particularly, Isoprene (2-methyl 1,3-butadiene, C5H8) is the single largest emitted compound among other BVOCs globally, that influence the tropospheric ozone chemistry in urban environment as the ozone forming potential of isoprene is very high. It is mainly emitted by vegetation & a small but significant portion is also released by vehicular exhaust of petrol operated vehicles. This study investigates the spatial and temporal variations of quantitative measurements of isoprene emissions along with different traffic tracers in 2 different seasons (post-monsoon & winter) at four different locations of Delhi. For the quantification of anthropogenic and biogenic isoprene, two sites from traffic intersections (Punjabi Bagh & CRRI) and two sites from vegetative locations (JNU & Yamuna Biodiversity Park) were selected in the vicinity of isoprene emitting tree species like Ficus religiosa, Dalbergia sissoo, Eucalyptus species etc. The concentrations of traffic tracers like benzene, toluene were also determined & their robust ratios with isoprene were used to differentiate anthropogenic isoprene with biogenic portion at each site. The ozone forming potential (OFP) of all selected species along with isoprene was also estimated. For collection of intra-day samples (3 times a day) in each season, a pre-conditioned fenceline monitoring (FLM) carbopack X thermal desorption tubes were used and further analysis was done with Gas chromatography attached with mass spectrometry (GC-MS). The results of the study proposed that the ambient air isoprene is always higher in post-monsoon season as compared to winter season at all the sites because of high temperature & intense sunlight. The maximum isoprene emission flux was always observed during afternoon hours in both seasons at all sites. The maximum isoprene concentration was found to be 13.95 ppbv at Biodiversity Park during afternoon time in post monsoon season while the lower concentration was observed as low as 0.07 ppbv at the same location during morning hours in winter season. OFP of isoprene at vegetation sites is very high during post-monsoon because of high concentrations. However, OFP for other traffic tracers were high during winter seasons & at traffic locations. Furthermore, high correlation between isoprene emissions with traffic volume at traffic sites revealed that a noteworthy share of its emission also originates from road traffic.

Keywords: biogenic VOCs, isoprene emission, anthropogenic isoprene, urban vegetation

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Authors: Kairat Kurakbayev, Dina Gungor, Adil Ashirbekov, Assel Kambatyrova

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Kazakhstan, a post-Soviet economy located in the Central Asia, is making great efforts to internationalize its national system of education. The country is very ambitious in making the national economy internationally competitive and education has become one of the main pillars of the nation’s strategic development plan for 2030. This paper discusses the role of professional teacher development in upgrading the secondary education curriculum with the introduction of English as a medium of instruction (EMI) in grades 10-11 grades. Having Kazakh as the state language and Russian as the official language, English bears a status of foreign language in the country. The development of trilingual education is very high on the agenda of the Ministry of Education and Science. It is planned that by 2019 STEM-related subjects – Biology, Chemistry, Computing and Physics – will be taught in EMI. Introducing English-medium education appears to be a very drastic reform and the teaching cadre is the key driver here. At the same time, after the collapse of the Soviet Union, the teaching profession is still struggling to become attractive in the eyes of the local youth. Moreover, the quality of Kazakhstan’s secondary education is put in question by OECD national review reports. The paper presents a case study of the nation-wide professional development programme arranged for 5 010 school teachers so that they could be able to teach their content subjects in English starting from 2019 onwards. The study is based on the mixed methods research involving the data derived from the surveys and semi-structured interviews held with the programme participants, i.e. school teachers. The findings of the study imply the significance of the school teachers’ attitudes towards the top-down reform of trilingual education. The qualitative research data reveal the teachers’ beliefs about advantages and disadvantages of having their content subjects (e.g. Biology or Chemistry) taught in EMI. The study highlights teachers’ concerns about their professional readiness to implement the top-down reform of English-medium education and discusses possible risks of academic underperforming on the part of students whose English language proficiency is not advanced. This paper argues that for the effective implementation of the English-medium education in secondary schools, the state should adopt a comprehensive approach to upgrading the national academic system where teachers’ attitudes and beliefs play the key role in making the trilingual education policy effective. The study presents lessons for other national academic systems considering to transfer its secondary education to English as a medium of instruction.

Keywords: teacher education, teachers' beliefs, trilingual education, case study

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Authors: Hicham Salhi

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This research project focuses on the numerical investigation of the mixed convection of Hybrid nanofluids in a round bottom flask commonly used in organic chemistry synthesis. The aim of this study is to improve the thermal properties of the reaction medium and enhance the rate of chemical reactions by using hybrid nanofluids. The flat bottom wall of the flask is maintained at a constant high temperature, while the top, left, and right walls are kept at a low temperature. The nanofluids used in this study contain suspended Cu and Al2O3 nanoparticles in pure water. The governing equations are solved numerically using the finite-volume approach and the Boussinesq approximation. The effects of the volume fraction of nanoparticles (φ) ranging from 0% to 5%, the Rayleigh number from 103 to 106, and the type of nanofluid (Cu and Al2O3) on the flow streamlines, isotherm distribution, and Nusselt number are examined in the simulation. The results indicate that the addition of Cu and Al2O3 nanoparticles increases the mean Nusselt number, which improves heat transfer and significantly alters the flow pattern. Moreover, the mean Nusselt number increases with increasing Rayleigh number and volume fraction, with Cu- Al2O3 hybrid nanofluid producing the best results. This research project focuses on the numerical investigation of the mixed convection of Hybrid nanofluids in a round bottom flask commonly used in organic chemistry synthesis. The aim of this study is to improve the thermal properties of the reaction medium and enhance the rate of chemical reactions by using hybrid nanofluids. The flat bottom wall of the flask is maintained at a constant high temperature, while the top, left, and right walls are kept at a low temperature. The nanofluids used in this study contain suspended Cu and Al2O3 nanoparticles in pure water. The governing equations are solved numerically using the finite-volume approach and the Boussinesq approximation. The effects of the volume fraction of nanoparticles (φ) ranging from 0% to 5%, the Rayleigh number from 103 to 106, and the type of nanofluid (Cu and Al2O3) on the flow streamlines, isotherm distribution, and Nusselt number are examined in the simulation. The results indicate that the addition of Cu and Al2O3 nanoparticles increases the mean Nusselt number, which improves heat transfer and significantly alters the flow pattern. Moreover, the mean Nusselt number increases with increasing Rayleigh number and volume fraction, with Cu- Al2O3 hybrid nanofluid producing the best results.

Keywords: bottom flask, mixed convection, hybrid nanofluids, numerical simulation

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Authors: Dhuha Albusalih, David Weston, Simon Gill

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Nanocomposites Co-SiC with well dispersed nanoparticles and Co nano grain size has produced using Pulse Reverse Plating (PRP) and using anionic surfactant. Different particle contents of nanocomposites were produced by altering the plating parameters. The method allows great control over the level of nanoparticles in the coating, without changing bath chemistry. Examination by Scanning Electron Microscopy (SEM), Energy Dispersive Spectroscopy (EDX), TEM and X-Ray Diffraction (XRD) analysis was performed to characterize and study the strengthening mechanisms of these nanocomposites. The primary strengthening mechanisms were shown to be grain refinement and dispersion strengthening. Tribological performances of the produced electroplated nanocomposite Co-SiC coatings were examined. Results showed that the coating with the higher volume fraction (vol. %) of SiC and the smallest grain size has the higher hardness and low wear rate.

Keywords: nanocomposites, pulse reverse plating, tribological performance of cobalt nanocomposites

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Authors: Ishan Arora, Anurag Rathore

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The primary objective of this work was to study the effect of resin chemistry, pH and molarity of binding and elution buffer on aggregate removal using Cation Exchange Chromatography and find the optimum conditions which can give efficient aggregate removal with minimum loss of yield. Four different resins were used for carrying out the experiments: Fractogel EMD SO3-(S), Fractogel EMD COO-(M), Capto SP ImpRes and S Ceramic HyperD. Runs were carried out on the AKTA Avant system. Design of Experiments (DOE) was used for analysis using the JMP software. The dependence of the yield obtained using different resins on the operating conditions was studied. Success has been achieved in obtaining yield greater than 90% using Capto SP ImpRes and Fractogel EMD COO-(M) resins. It has also been found that a change in the operating conditions generally has different effects on the yields obtained using different resins.

Keywords: aggregates, cation exchange chromatography, design of experiments, monoclonal antibodies

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Authors: Ishan Arora, Anurag Rathore

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The primary objective of this work was to study the effect of resin chemistry, pH and molarity of binding and elution buffer on aggregate removal using Cation Exchange Chromatography and find the optimum conditions which can give efficient aggregate removal with minimum loss of yield. Four different resins were used for carrying out the experiments: Fractogel EMD SO3-(S), Fractogel EMD COO-(M), Capto SP ImpRes and S Ceramic HyperD. Runs were carried out on the AKTA Avant system. Design of Experiments (DOE) was used for analysis using the JMP software. The dependence of the yield obtained using different resins on the operating conditions was studied. Success has been achieved by obtaining yield greater than 90% using Capto SP ImpRes and Fractogel EMD COO-(M) resins. It has also been found that a change in the operating conditions generally has different effects on the yields obtained using different resins.

Keywords: aggregates, cation exchange chromatography, design of experiments, monoclonal antibodies

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Authors: Jayanta K. Behera, Ashwini K. Sinha

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The study has pointed out the relationship of energetic particle precipitation (EPP) during high speed solar wind streams (HSS) to the ionization characteristics and subsequent NOx production in the polar atmosphere. Over the last few decades, it has been shown that production of NOx in the mesosphere region during the precipitation of charged particles (with energy range >30 KeV to 1 MeV) is directly related to the ozone loss in the polar middle atmosphere, extending from mesosphere to upper stratosphere. This study has dealt with the analysis of the interplanetary parameters such as interplanetary magnetic field (IMF), solar wind velocity (Vs), charged particle density (Ns), convection field enhancement (Ec) during such HSS events and their link to the rate of production of NOx in the mesosphere. Moreover, the analysis will be used to validate or, to modify the current ion-chemistry models which describe the ionization rate and NOx production in the polar atmosphere due to EPP.

Keywords: energetic particle precipitation (EPP), NOx, ozone depletion, polar vortex

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Authors: Amit Tribedi

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Genuine Quantumness present in Quantum Systems is the resource for implementing Quantum Information and Computation Protocols which can outperform the classical counterparts. These Quantumness measures encompass non-local ones known as quantum entanglement (QE) and quantum information theoretic (QIT) ones, e.g. Quantum Discord (QD). In this paper, some well-known measures of QE and QD in some wheel-like frustrated molecular magnetic systems have been studied. One of the systems has already been synthesized using coordination chemistry, and the other is hypothetical, where the dominant interaction is the spin-spin exchange interaction. Exact analytical methods and exact numerical diagonalization methods have been used. Some counter-intuitive non-trivial features, like non-monotonicity of quantum correlations with temperature, persistence of multipartite entanglement over bipartite ones etc. indicated by the behaviour of the correlations and the QIT measures have been found. The measures, being operational ones, can be used to realize the resource of Quantumness in experiments.

Keywords: 0D Magnets, discord, entanglement, frustration

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Authors: Z. Derikvand, M. Dusek, V. Eigner

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One dimensional coordination polymer of Cdᴵᴵ based on pyrazine (pz) and 3-nitrophthalic acid (3-nphaH₂), namely poly[[diaqua bis(3-nitro-2-carboxylato-1-carboxylic acid)(µ₂-pyrazine) cadmium(II)]dihydrate], {[Cd(3-nphaH)2(pz)(H₂O)₂]. 2H₂O}ₙ was prepared and characterized. The asymmetric unit consists of one Cdᴵᴵ center, two (3-nphaH)– anions, two halves of two crystallographically distinct pz ligands, two coordinated and two uncoordinated water molecules. The Cdᴵᴵ cation is surrounded by four oxygen atoms from two (3-nphaH)– and two water molecules as well as two nitrogen atoms from two pz ligands in distorted octahedral geometry. Complicated hydrogen bonding network accompanied with N–O···π and C–O···π stacking interactions leads to formation of a 3D supramolecular network. Commonly, this kind of C–O–π and N–O···π interaction is detected in electron-rich CO/NO groups of (3-nphaH)– ligand and electron-deficient π-system of pyrazine.

Keywords: supramolecular chemistry, Cd coordination polymer, crystal structure, 3-nithrophethalic acid

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Authors: Sri Sharath Kulkarni, Pauline Janssen, Alberto Berardi, Bastiaan Dickhoff, Sander van Gessel

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Blending is a common process in the production of pharmaceutical dosage forms where the high shear is used to obtain a homogenous dosage. The shear required can lead to uncontrolled attrition of excipients and affect API’s. This has an impact on the performance of the formulation as this can alter the structure of the mixture. Therefore, it is important to understand the driving mechanisms for attrition. The aim of this study was to increase the fundamental understanding of the attrition behavior of excipients. Attrition behavior of the excipients was evaluated using a high shear blender (Procept Form-8, Zele, Belgium). Twelve pure excipients are tested, with morphologies varying from crystalline (sieved), granulated to spray dried (round to fibrous). Furthermore, materials include lactose, microcrystalline cellulose (MCC), di-calcium phosphate (DCP), and mannitol. The rotational speed of the blender was set at 1370 rpm to have the highest shear with a Froude (Fr) number 9. Varying blending times of 2-10 min were used. Subsequently, after blending, the excipients were analyzed for changes in particle size distribution (PSD). This was determined (n = 3) by dry laser diffraction (Helos/KR, Sympatec, Germany). Attrition was found to be a surface phenomenon which occurs in the first minutes of the high shear blending process. An increase of blending time above 2 mins showed no change in particle size distribution. Material chemistry was identified as a key driver for differences in the attrition behavior between different excipients. This is mainly related to the proneness to fragmentation, which is known to be higher for materials such as DCP and mannitol compared to lactose and MCC. Secondly, morphology also was identified as a driver of the degree of attrition. Granular products consisting of irregular surfaces showed the highest reduction in particle size. This is due to the weak solid bonds created between the primary particles during the granulation process. Granular DCP and mannitol show a reduction of 80-90% in x10(µm) compared to a 20-30% drop for granular lactose (monohydrate and anhydrous). Apart from the granular lactose, all the remaining morphologies of lactose (spray dried-round, sieved-tomahawk, milled) show little change in particle size. Similar observations have been made for spray-dried fibrous MCC. All these morphologies have little irregular or sharp surfaces and thereby are less prone to fragmentation. Therefore, products containing brittle materials such as mannitol and DCP are more prone to fragmentation when exposed to shear. Granular products with irregular surfaces lead to an increase in attrition. While spherical, crystalline, or fibrous morphologies show reduced impact during high shear blending. These changes in size will affect the functionality attributes of the formulation, such as flow, API homogeneity, tableting, formation of dust, etc. Hence it is important for formulators to fully understand the excipients to make the right choices.

Keywords: attrition, blending, continuous manufacturing, excipients, lactose, microcrystalline cellulose, shear

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Authors: Temesgen Geremew

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Functionalized nanoparticles have emerged as a revolutionary class of materials with immense potential in various biomedical applications. These engineered nanoparticles possess unique properties tailored to interact with biological systems, offering unprecedented opportunities in drug delivery, imaging, diagnostics, and therapy. This research delves into the design, synthesis, and characterization of functionalized nanoparticles for targeted biomedical applications. The primary focus lies on developing nanoparticles with precisely controlled size, surface chemistry, and biocompatibility for specific medical purposes. The research will also explore the crucial interaction of these nanoparticles with biological systems, encompassing cellular uptake, biodistribution, and potential toxicity evaluation. The successful development of functionalized nanoparticles holds the promise to revolutionize various aspects of healthcare. This research aspires to contribute significantly to this advancement by providing valuable insights into the design and application of these versatile materials within the ever-evolving field of biomedicine.

Keywords: nanoparticles, biomedicals, cancer, biocompatibility

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Authors: ByungJun Woo

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In this study, high-aspect-ratio (HAR) oxide etching characteristics in inductively coupled plasma were investigated using low frequency (2 MHz) bias power with C4F6 gas. An experiment was conducted using CF4/C4F6/He as the mixed gas. A 100 nm (etch area)/500 nm (mask area) line patterns were used, and the etch cross-section and etch selectivity of the amorphous carbon layer thin film were derived using a scanning electron microscope. Ion density was extracted using a double Langmuir probe, and CFx and F neutral species were observed via optical emission spectroscopy. Based on these results, the possibility for HAR oxide etching using C4F6 gas chemistry was suggested in this work. These etching results also indicate that the use of C4F6 gas can significantly contribute to the development of next-generation HAR oxide etching.

Keywords: plasma, etching, C4F6, high aspect ratio, inductively coupled plasma

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