Search results for: theoretical chemistry

Authors: Hicham Salhi

Abstract:

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: Lijuan Li

Abstract:

Nitric oxide (NO) has become a fascinating entity in biological chemistry over the past few years. It is a gaseous lipophilic radical molecule that plays important roles in several physiological and pathophysiological processes in mammals, including activating the immune response, serving as a neurotransmitter, regulating the cardiovascular system, and acting as an endothelium-derived relaxing factor. NO functions in eukaryotes both as a signal molecule at nanomolar concentrations and as a cytotoxic agent at micromolar concentrations. The latter arises from the ability of NO to react readily with a variety of cellular targets leading to thiol S-nitrosation, amino acid N-nitrosation, and nitrosative DNA damage. Nitric oxide can readily bind to metals to give metal-nitrosyl (M-NO) complexes. Some of these species are known to play roles in biological NO storage and transport. These complexes have different biological, photochemical, or spectroscopic properties due to distinctive structural features. These recent discoveries have spawned a great interest in the development of transition metal complexes containing NO, particularly its iron complexes that are central to the role of nitric oxide in the body. Spectroscopic evidence would appear to implicate species of “Fe(NO)2+” type in a variety of processes ranging from polymerization, carcinogenesis, to nitric oxide stores. Our research focuses on isolation and structural studies of non-heme iron nitrosyls that mimic biologically active compounds and can potentially be used for anticancer drug therapy. We have shown that reactions between Fe(NO)2(CO)2 and a series of imidazoles generated new non-heme iron nitrosyls of the form Fe(NO)2(L)2 [L = imidazole, 1-methylimidazole, 4-methylimidazole, benzimidazole, 5,6-dimethylbenzimidazole, and L-histidine] and a tetrameric cluster of [Fe(NO)2(L)]4 (L=Im, 4-MeIm, BzIm, and Me2BzIm), resulted from the interactions of Fe(NO)2 with a series of substituted imidazoles was prepared. Recently, a series of sulfur bridged iron di nitrosyl complexes with the general formula of [Fe(µ-RS)(NO)2]2 (R = n-Pr, t-Bu, 6-methyl-2-pyridyl, and 4,6-dimethyl-2-pyrimidyl), were synthesized by the reaction of Fe(NO)2(CO)2 with thiols or thiolates. Their structures and properties were studied by IR, UV-vis, 1H-NMR, EPR, electrochemistry, X-ray diffraction analysis and DFT calculations. IR spectra of these complexes display one weak and two strong NO stretching frequencies (νNO) in solution, but only two strong νNO in solid. DFT calculations suggest that two spatial isomers of these complexes bear 3 Kcal energy difference in solution. The paramagnetic complexes [Fe2(µ-RS)2(NO)4]-, have also been investigated by EPR spectroscopy. Interestingly, the EPR spectra of complexes exhibit an isotropic signal of g = 1.998 - 2.004 without hyperfine splitting. The observations are consistent with the results of calculations, which reveal that the unpaired electron dominantly delocalize over the two sulfur and two iron atoms. The difference of the g values between the reduced form of iron-sulfur clusters and the typical monomeric di nitrosyl iron complexes is explained, for the first time, by of the difference in unpaired electron distributions between the two types of complexes, which provides the theoretical basis for the use of g value as a spectroscopic tool to differentiate these biologically active complexes.

Keywords: di nitrosyl iron complex, metal nitrosyl, non-heme iron, nitric oxide

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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: Harry G. Segal

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The idea of the “self” has been essential ever since the early modern period in western culture, especially since the development of psychotherapy, but advances in neuroscience and cognitive theory challenge traditional notions of the self. More specifically, neuroanatomists have found no location of “the self” in the brain; instead, consciousness has been posited to be a rapid combination of perception, memory, anticipation of future events, and judgment. In this paper, a theoretical model is presented to address these neuroanatomical findings and to revise the historical understanding of “selfhood” in the practice of psychotherapy.

Keywords: the self, psychotherapy, the self and the brain

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Authors: Patricia Kopetz

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Too often our youngest children with disabilities receive diagnostic labels and accompanying treatment plans based upon perceptions that the children are of limited aptitude and/or ambition. However, children of varied-ability levels who are diagnosed with ‘multiple disabilities,’ can participate and excel in school-based instruction that aligns with their desires, interests, and fortitude – criteria components not foretold by scores on standardized assessments. The paper represents theoretical work in Special Education Innovative Instruction, and includes presenting research materials, some developed by the author herself. The majority of students with disabilities are now served in general education settings in the United States, embracing inclusive practices in our schools. ‘There is now a stronger call for special education to step up and improve efficiency, implement evidence-based practices, and provide greater accountability on key performance indicators that support successful academic and post-school outcomes for students with disabilities.’ For example, in the United States, the Office of Special Education Programs (OSEP) is focusing on results-driven indicators to improve outcomes for students with disabilities. School personnel are appreciating the implications of research-driven approaches for students diagnosed with multiple disabilities, and aim to align their practices toward such focus. The paper presented will provide updates on current theoretical principles and perspectives, and explore advancements in latest, evidence-based and results-driven instructional practices that can motivate children with multiple disabilities to advance their skills and engage in learning activities that as nonconventional, innovative, and proven successful.

Keywords: childhood special education, educational technology , innovative instruction, multiple disabilities

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Authors: Binyam Teferi

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In this paper, a theoretical analysis of blood flow in the presence of thermal radiation and chemical reaction under the influence of time dependent magnetic field intensity has been studied. The unsteady non linear partial differential equations of blood flow considers time dependent stretching velocity, the energy equation also accounts time dependent temperature of vessel wall, and concentration equation includes time dependent blood concentration. The governing non linear partial differential equations of motion, energy, and concentration are converted into ordinary differential equations using similarity transformations solved numerically by applying ode45. MATLAB code is used to analyze theoretical facts. The effect of physical parameters viz., permeability parameter, unsteadiness parameter, Prandtl number, Hartmann number, thermal radiation parameter, chemical reaction parameter, and Schmidt number on flow variables viz., velocity of blood flow in the vessel, temperature and concentration of blood has been analyzed and discussed graphically. From the simulation study, the following important results are obtained: velocity of blood flow increases with both increment of permeability and unsteadiness parameter. Temperature of the blood increases in vessel wall as Prandtl number and Hartmann number increases. Concentration of the blood decreases as time dependent chemical reaction parameter and Schmidt number increases.

Keywords: stretching velocity, similarity transformations, time dependent magnetic field intensity, thermal radiation, chemical reaction

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Authors: Avinash Kharel

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Background: - Linear sprint training is one possible approach to developing sprint performance, a crucial skill to focus on in soccer. Numerous methods, including various on-field training options, can be employed to attain this goal. However, the effect of In-season linear sprint training on sprint performance and related kinetics changes are unknown in a professional setting. The study aimed to investigate the effect of in-season linear sprint training on the sprint kinematics of amateur soccer players. Methods: - After familiarization, a 4-week training protocol was completed with sprint performance and Force Velocity (FV) profiles was compared before and after the training. Eighteen amateur soccer male players (Age 22 ± 2 years: Height: 178 ± 7cm; body-mass: 74 ± 8 Kg, 30-m split-time: 4.398 ± s) participated in the study. Sprint kinematics variables, including maximum Sprint Velocity (V0), Theoretical Maximum Force (F0), Maximum Force Output per kilogram of body weight (N/KG), Maximum Velocity (V(0)), Maximum Power Output (P MAX (W)), Ratio of Force to Velocity (FV), and Ratio of Force to Velocity at Peak power were measured. Results: - Results showed significant improvements in Maximum Sprint Velocity (p<0.01, ES=0.89), Theoretical Maximum Force (p<0.05, ES=0.50), Maximum Force Output per kilogram of body weight (p<0.05, ES=0.42), Maximum Power Output (p<0.05, ES=0.52), and Ratio of Force to Velocity at Peak Power (RF PEAK) (p<0.05, ES=0.44) post-training. There were no significant changes in the ratio of Force to Velocity (FV) and Maximum Velocity V (0) post-training (p>0.05). Conclusion: - These findings suggest that In-season linear sprint training can effectively improve certain sprint kinematics variables in amateur soccer players. Coaches and players should consider incorporating linear sprint training into their in-season training programs to improve sprint performance.

Keywords: sprint performance, training intervention, soccer, kinematics

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Authors: Ishan Arora, Anurag Rathore

Abstract:

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: Y. H. Mugahed Amran, Raizal S. M. Rashid, Farzad Hejazi, Nor Azizi Safiee, A. A. Abang Ali

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Experimental and analytical studies were accomplished to examine the structural behavior of precast foamed concrete sandwich panel (PFCSP) under vertical in-plane shear load. PFCSP full-scale specimens with total number of six were developed with varying heights to study an important parameter slenderness ratio (H/t). The production technique of PFCSP and the procedure of test setup were described. The results obtained from the experimental tests were analysed in the context of in-plane shear strength capacity, load-deflection profile, load-strain relationship, slenderness ratio, shear cracking patterns and mode of failure. Analytical study of finite element analysis was implemented and the theoretical calculations of the ultimate in-plane shear strengths using the adopted ACI318 equation for reinforced concrete wall were determined aimed at predicting the in-plane shear strength of PFCSP. The decrease in slenderness ratio from 24 to 14 showed an increase of 26.51% and 21.91% on the ultimate in-plane shear strength capacity as obtained experimentally and in FEA models, respectively. The experimental test results, FEA models data and theoretical calculation values were compared and provided a significant agreement with high degree of accuracy. Therefore, on the basis of the results obtained, PFCSP wall has the potential use as an alternative to the conventional load-bearing wall system.

Keywords: deflection curves, foamed concrete (FC), load-strain relationships, precast foamed concrete sandwich panel (PFCSP), slenderness ratio, vertical in-plane shear strength capacity

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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

Abstract:

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: C. Rajalakshmi, Vibin Ipe Thomas

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Sonogashira coupling reactions are widely employed in the synthesis of molecules of biological and pharmaceutical importance. Copper catalyzed Sonogashira coupling reactions are gaining importance owing to the low cost and less toxicity of copper as compared to the palladium catalyst. In the present work, a detailed computational study has been carried out on the Sonogashira coupling reaction between aryl halides and terminal alkynes catalyzed by Copper (I) species with trans-1, 2 Diaminocyclohexane as ligand. All calculations are performed at Density Functional Theory (DFT) level, using the hybrid Becke3LYP functional. Cu and I atoms are described using an effective core potential (LANL2DZ) for the inner electrons and its associated double-ζ basis set for the outer electrons. For all other atoms, 6-311G+* basis set is used. We have identified that the active catalyst species is a neutral 3-coordinate trans-1,2 diaminocyclohexane ligated Cu (I) alkyne complex and found that the oxidative addition and reductive elimination occurs in a single step proceeding through one transition state. This is owing to the ease of reductive elimination involving coupling of Csp2-Csp carbon atoms and the less stable Cu (III) intermediate. This shows the mechanism of copper catalyzed Sonogashira coupling reactions are quite different from those catalyzed by palladium. To gain further insights into the mechanism, substrates containing various functional groups are considered in our study to traverse their effect on the feasibility of the reaction. We have also explored the effect of ligand on the catalytic cycle of the coupling reaction. The theoretical results obtained are in good agreement with the experimental observation. This shows the relevance of a combined theoretical and experimental approach for rationally improving the cross-coupling reaction mechanisms.

Keywords: copper catalysed, density functional theory, reaction mechanism, Sonogashira coupling

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

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

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

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Authors: A. J. Olatunji, Adebolu Temitope Johnson

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Groundwater samples were collected randomly from hand-dug wells and boreholes in parts of the Ado Ekiti metropolis and were subjected to quality assessment and characterization. Physicochemical analyses, which include the in-situ parameters (pH units, Turbidity, and Electrical Conductivity) and laboratory analysis of selected ionic concentrations, were carried out following standard methods. Hydrochemistry of the present study revealed relative mean concentrations of cations in the order Ca2+ > Na+ > Mg2+ > Cu2+> Fe > Mn2+ and that of anions: Cl- > NO3- > SO42- > F - respectively considering World Health Organisation Standard (WHO) range of values for potable water. The result shows that values of certain parameters (Total Dissolved Solid (TDS), Manganese, Calcium, Magnesium, Fluoride, and Sulphate) were below the Highest Desirable Level of the Standards, while values of some other parameters (pH Units, Electrical Conductivity, Turbidity, Alkalinity, Sodium, Copper, Chloride, and Total Hardness) were within the range of figures between Highest Desirable Level (HDL) and Maximum Permissible Level (MPL) of World Health Organization (WHO) drinking water Standards. The reduction in the mean concentration value of Total Dissolved Solids (TDS) of most borehole samples follows the fact that water had been allowed to settle in the overhead tanks before usage; we discussed and brainstormed in the course of sampling and agreed to take a sample that way because that represents what the people consume, it also shows an indication while there was slightly concentration increase of these soluble ions in hand-dug wells samples than borehole samples only with the exception of borehole sample seven BH7 because BH7 uses the mono-pumping system. These in-situ parameters and ionic concentrations were further displayed and or represented on bar charts along with the WHO standards for better pictorial clarifications. Deductions from field observation indices revealed the imprints of natural weathering, ion-exchange processes, and anthropogenic activities influencing groundwater quality. A strong degree of association was found to exist between sodium and chlorine ions in both hand-dug well and borehole groundwater samples through the use of Pearson’s correlation coefficient; this association can further be supported by the chemistry of the parent bedrock associated with the study area because the chemistry of groundwater is a replica of its host rock. The correlation of those two ions must have begun from the period of mountain building, indicating an identical source from which they were released to the groundwater. Moreover, considering the comparison of ionic species concentrations of all samples with the (WHO) standards, there were no anomalous increases or decreases in the laboratory analysis results; this simply reveals an insignificant state of pollution of the groundwater. The study and its sampling techniques were not set to target the likely area and extent of groundwater pollution but its portability. It could be said that the samples were safe for human consumption.

Keywords: groundwater, physicochemical, parameters ionic, concentrations, WHO standards

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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: A. Ghanbari Mardasi, N. Wu, C. Wu

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In this study, a spatial wavelet-based crack localization technique for a thick beam is presented. Wavelet scale in spatial wavelet transformation is optimized to enhance crack detection sensitivity. A windowing function is also employed to erase the edge effect of the wavelet transformation, which enables the method to detect and localize cracks near the beam/measurement boundaries. Theoretical model and vibration analysis considering the crack effect are first proposed and performed in MATLAB based on the Timoshenko beam model. Gabor wavelet family is applied to the beam vibration mode shapes derived from the theoretical beam model to magnify the crack effect so as to locate the crack. Relative wavelet coefficient is obtained for sensitivity analysis by comparing the coefficient values at different positions of the beam with the lowest value in the intact area of the beam. Afterward, the optimal wavelet scale corresponding to the highest relative wavelet coefficient at the crack position is obtained for each vibration mode, through numerical simulations. The same procedure is performed for cracks with different sizes and positions in order to find the optimal scale range for the Gabor wavelet family. Finally, Hanning window is applied to different vibration mode shapes in order to overcome the edge effect problem of wavelet transformation and its effect on the localization of crack close to the measurement boundaries. Comparison of the wavelet coefficients distribution of windowed and initial mode shapes demonstrates that window function eases the identification of the cracks close to the boundaries.

Keywords: edge effect, scale optimization, small crack locating, spatial wavelet

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Authors: Hung Tran

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This interpretive qualitative study employed three theoretical lenses: Bronfenbrenner’s (1979) Ecological System of Human Development, Vygotsky’s (1978) Sociocultural Theory of Development, and Knowles’s (1970) Adult Learning Theory as the theoretical framework in connection with the constructivist research paradigm to investigate into positive and negative aspects of the extant English as a Foreign Language (EFL) faculty mentoring programs at four higher education institutions (HEIs) in the Mekong River Delta (MRD) of Vietnam. Four apprentice faculty members (mentees), four experienced faculty members (mentors), and two associate deans (administrators) from these HEIs participated in two tape-recorded individual interviews in the Vietnamese language. Twenty interviews were transcribed verbatim and translated into English with verification. The initial analysis of data reveals that the mentoring program, which is mandated by Vietnam’s Ministry of Education and Training, has been implemented differently at these HEIs due to a lack of officially-documented mentoring guidance. Other general themes emerging from the data include essentials of the mentoring program, approaches of the mentoring practice, the mentee – mentor relationship, and lifelong learning beyond the mentoring program. Practically, this study offers stakeholders in the mentoring cycle description of benefits and best practices of tertiary EFL mentorship and a suggested mentoring program that is metaphorically depicted as “a lifebuoy” for its current and potential administrators and mentors to help their mentees survive in the first years of teaching. Theoretically, this study contributes to the world’s growing knowledge of post-secondary mentorship by enriching the modest literature on Asian tertiary EFL mentorship.

Keywords: faculty mentorship, mentees, mentors, administrator, the MRD, Vietnam

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Authors: Catherine Vasnetsov, Victor Vasnetsov

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Context: Thermo-responsive polymers are materials that undergo significant changes in their physical properties in response to temperature changes. These polymers have gained significant attention in research due to their potential applications in various industries and medicine. However, the molecular mechanisms underlying their behavior are not well understood, particularly in relation to cosolvency, which is crucial for practical applications. Research Aim: This study aimed to theoretically investigate the phenomenon of cosolvency in long-chain polymers using the Flory-Huggins statistical-mechanical framework. The main objective was to understand the interactions between the polymer, solvent, and cosolvent under different conditions. Methodology: The research employed a combination of Monte Carlo computer simulations and advanced machine-learning methods. The Flory-Huggins mean field theory was used as the basis for the simulations. Spinodal graphs and ternary plots were utilized to develop an initial computer model for predicting polymer behavior. Molecular dynamic simulations were conducted to mimic real-life polymer systems. Machine learning techniques were incorporated to enhance the accuracy and reliability of the simulations. Findings: The simulations revealed that the addition of very low or very high volumes of cosolvent molecules resulted in smaller radii of gyration for the polymer, indicating poor miscibility. However, intermediate volume fractions of cosolvent led to higher radii of gyration, suggesting improved miscibility. These findings provide a possible microscopic explanation for the cosolvency phenomenon in polymer systems. Theoretical Importance: This research contributes to a better understanding of the behavior of thermo-responsive polymers and the role of cosolvency. The findings provide insights into the molecular mechanisms underlying cosolvency and offer specific predictions for future experimental investigations. The study also presents a more rigorous analysis of the Flory-Huggins free energy theory in the context of polymer systems. Data Collection and Analysis Procedures: The data for this study was collected through Monte Carlo computer simulations and molecular dynamic simulations. The interactions between the polymer, solvent, and cosolvent were analyzed using the Flory-Huggins mean field theory. Machine learning techniques were employed to enhance the accuracy of the simulations. The collected data was then analyzed to determine the impact of cosolvent volume fractions on the radii of gyration of the polymer. Question Addressed: The research addressed the question of how cosolvency affects the behavior of long-chain polymers. Specifically, the study aimed to investigate the interactions between the polymer, solvent, and cosolvent under different volume fractions and understand the resulting changes in the radii of gyration. Conclusion: In conclusion, this study utilized theoretical modeling and computer simulations to investigate the phenomenon of cosolvency in long-chain polymers. The findings suggest that moderate cosolvent volume fractions can lead to improved miscibility, as indicated by higher radii of gyration. These insights contribute to a better understanding of the molecular mechanisms underlying cosolvency in polymer systems and provide predictions for future experimental studies. The research also enhances the theoretical analysis of the Flory-Huggins free energy theory.

Keywords: molecular modelling, flory-huggins, cosolvency, stimuli-responsive polymers

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Authors: Gyoomi Kim, Jiyoung Bae

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In the field of language education research, there are not many tries to empirically examine learners’ acceptance behavior and related factors of mobile-assisted language learning (MALL). This study is one of the few attempts to propose an integrated theoretical framework that explains MALL users’ acceptance behavior and potential factors. Constructs from technology acceptance model (TAM) and MALL research are tested in the integrated framework. Based on previous studies, a hypothetical model was developed. Four external variables related to the MALL user’s acceptance behavior were selected: subjective norm, content reliability, interactivity, self-regulation. The model was also composed of four other constructs: two latent variables, perceived ease of use and perceived usefulness, were considered as cognitive constructs; attitude toward MALL as an affective construct; behavioral intention to use MALL as a behavioral construct. The participants were 438 undergraduate students who enrolled in an intensive English program at one university in Korea. This particular program was held in January 2018 using the vacation period. The students were given eight hours of English classes each day from Monday to Friday for four weeks and asked to complete MALL courses for practice outside the classroom. Therefore, all participants experienced blended MALL environment. The instrument was a self-response questionnaire, and each construct was measured by five questions. Once the questionnaire was developed, it was distributed to the participants at the final ceremony of the intensive program in order to collect the data from a large number of the participants at a time. The data showed significant evidence to support the hypothetical model. The results confirmed through structural equation modeling analysis are as follows: First, four external variables such as subjective norm, content reliability, interactivity, and self-regulation significantly affected perceived ease of use. Second, subjective norm, content reliability, self-regulation, perceived ease of use significantly affected perceived usefulness. Third, perceived usefulness and perceived ease of use significantly affected attitude toward MALL. Fourth, attitude toward MALL and perceived usefulness significantly affected behavioral intention to use MALL. These results implied that the integrated framework from TAM and MALL could be useful when adopting MALL environment to university students or adult English learners. Key constructs except interactivity showed significant relationships with one another and had direct and indirect impacts on MALL user’s acceptance behavior. Therefore, the constructs and validated metrics is valuable for language researchers and educators who are interested in MALL.

Keywords: blended MALL, learner factors/variables, mobile-assisted language learning, MALL, technology acceptance model, TAM, theoretical framework

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Authors: H. Duggal, G. Singh, G. Singh, A. Bhalla, S. Kumar, J. S. Shahi, D. Mehta

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The total differential cross section for scattering of the 5.895 keV photons by various polymers has been measured at scattering angle of 135o. The experimental measurements were carried out using the energy dispersive setup involving annular source of the 55Fe radioisotope and a low energy germanium (LEGe) detector. The cross section values are measured for 20 polymer targets namely, Paraffin Wax, Polytetrafluoro ethylene (PTFE), Cellulose, Silicone oil, Polyvinyl alcohol (PVA), Polyvinyl purrolidone (PVP), Polymethyl methacrylate (PMMA), Kapton, Mylar, Chitosan, Polyvinyl chloride (PVC), Bakelite, Carbopol, Chlorobutyl rubber (CBR), Polyetylene glycol (PEG), Polysorbate-20, Nylon-6, Cetyl alcohol, Carboxyl methyl sodium cellulose and Sodium starch glucolate. The measurements were performed in vacuum so as to avoid scattering contribution due to air and strong absorption of low energy photons in the air column. In the present investigations, the geometrical factor and efficiency of the detector were determined by measuring the K x-rays emitted from the 22Ti and 23V targets excited by the Mn K x-rays in the same experimental set up. The measured scattering cross sections have been compared with the sum of theoretically calculated elastic and inelastic scattering cross sections. The theoretical elastic (Rayleigh) scattering cross sections based on the various form factor approximations, namely, non-relativistic form factor (NF), relativistic form factor (RF), modified form factor (MF), and MF with anomalous scattering factor (ASF) as well as the second order S-matrix formalisms, and the inelastic scattering differential cross sections based on the Klein-Nishina formula after including the inelastic scattering function (KN+ISF) have been calculated. The experimental results show fairly good agreement with theoretical cross sections.

Keywords: photon, polymers, elastic and inelastic, scattering cross sections

Procedia PDF Downloads 686

Authors: Adam Y. Sulaiman, Donal F. Cotter, Ming J. Huang, Neil J. Hewitt

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Decarbonization of the industrial sector in developed countries has become indispensable for addressing climate change. Industrial processes including drying, distillation, and injection molding require a process heat exceeding 180°C, rendering the subcriticalHigh-Temperature heat pump(HTHP) technique unsuitable. A transcritical HTHP utilizing ecologically friendly working fluids is a highly recommended system that incorporates the features of high-energy efficiency, extended operational range, and decarbonizing the industrial sector. This paper delves into the possibility and feasibility of leveraging the HTTP system to provide up to 200°C of heat using R1233zd(E) as a working fluid. Using a steady-state model, various transcritical HTHP cycle configurations aretheoretically compared,analyzed, and evaluatedin this study. The heat transfer characteristics for the evaporator and gas cooler are investigated, as well as the cycle's energy, exergetic, and environmental performance. Using the LMTD method, the gas cooler's heat transfer coefficient, overall length, and heat transfer area were calculated. The findings indicate that the heat sink pressure level, as well as the waste heat temperature provided to the evaporator, have a significant impact on overall cycle performance. The investigation revealed the potential challenges and barriers, including the length of the gas cooler and the lubrication of the compression process. The basic transcritical HTTP cycle with additional IHX was demonstrated to be the most efficient cycle across a variety of heat source temperatures ranging from 70 to 90 °C based on theoretical energetic and exergetic performance.

Keywords: high-temperature heat pump, transcritical cycle, refrigerants, gas cooler, energy, exergy

Procedia PDF Downloads 158

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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Authors: Carmen Noheda

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This text provides a reflection on the way of thinking about the study of the history of music by examining the production of historiography in Spain at the turn of the century. Based on concepts developed by the historical theorist Jörn Rüsen, the article focuses on the following aspects: the theoretical artifacts that structure the interpretation of the limits of writing the history of music, the narrative patterns used to give meaning to the discourse of history, and the orientation context that functions as a source of criteria of significance for both interpretation and representation. This analysis intends to show that historical music theory is not only a means to abstractly explore the complex questions connected to the production of historical knowledge, but also a tool for obtaining concrete images about the intellectual practice of professional musicologists. Writing about the historiography of contemporary Spanish music is a task that requires both a knowledge of the history that is being written and investigated, as well as a familiarity with current theoretical trends and methodologies that allow for the recognition and definition of the different tendencies that have arisen in recent decades. With the objective of carrying out these premises, this project takes as its point of departure the 'immediate historiography' in relation to Spanish music at the beginning of the 21st century. The hesitation that Spanish musicology has shown in opening itself to new anthropological and sociological approaches, along with its rigidity in the face of the multiple shifts in dynamic forms of thinking about history, have produced a standstill whose consequences can be seen in the delayed reception of the historiographical revolutions that have emerged in the last century. Methodologically, this essay is underpinned by Rüsen’s notion of the disciplinary matrix, which is an important contribution to the understanding of historiography. Combined with his parallel conception of differing paradigms of historiography, it is useful for analyzing the present-day forms of thinking about the history of music. Following these theories, the article will in the first place address the characteristics and identification of present historiographical currents in Spanish musicology to thereby carry out an analysis based on the theories of Rüsen. Finally, it will establish some considerations for the future of musical historiography, whose atrophy has not only fostered the maintenance of an ingrained positivist tradition, but has also implied, in the case of Spain, an absence of methodological schools and an insufficient participation in international theoretical debates. An update of fundamental concepts has become necessary in order to understand that thinking historically about music demands that we remember that subjects are always linked by reciprocal interdependencies that structure and define what it is possible to create. In this sense, the fundamental aim of this research departs from the recognition that the history of music is embedded in the conditions that make it conceivable, communicable and comprehensible within a society.

Keywords: historiography, Jörn Rüssen, Spanish musicology, theory of history of music

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Authors: Nagore Guerra Bilbao, Clemente Lobato Fraile

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This paper outlines the design and development of the MENDEPRO questionnaire, designed to analyze mentoring performance within a professional development process carried out with professors at the University of the Basque Country, Spain. The study took into account the international research carried out over the past two decades into teachers' professional development, and was also based on a thorough review of the most common instruments used to identify and analyze mentoring styles, many of which fail to provide sufficient psychometric guarantees. The present study aimed to gather empirical data in order to verify the metric quality of the questionnaire developed. To this end, the process followed to validate the theoretical construct was as follows: The formulation of the items and indicators in accordance with the study variables; the analysis of the validity and reliability of the initial questionnaire; the review of the second version of the questionnaire and the definitive measurement instrument. Content was validated through the formal agreement and consensus of 12 university professor training experts. A reduced sample of professors who had participated in a lifelong learning program was then selected for a trial evaluation of the instrument developed. After the trial, 18 items were removed from the initial questionnaire. The final version of the instrument, comprising 33 items, was then administered to a sample group of 99 participants. The results revealed a five-dimensional structure matching theoretical expectations. Also, the reliability data for both the instrument as a whole (.98) and its various dimensions (between .91 and .97) were very high. The questionnaire was thus found to have satisfactory psychometric properties and can therefore be considered apt for studying the performance of mentoring in both induction programs for young professors and lifelong learning programs for senior faculty members.

Keywords: higher education, mentoring, professional development, university teaching

Procedia PDF Downloads 175

Authors: Armen Yezekyan

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The main purpose of this research is to comprehensively explore and identify the problems of attestation of the public servants and to propose solutions for these issues through deeply analyzing laws and the legal theoretical literature. For the detailed analysis of the above-mentioned problems we will use some research methods, the implementation of which has a goal to ensure the objectivity and clarity of scientific research and its results.

Keywords: attestation, attestation commission, competition commission, public servant, public service, testing

Procedia PDF Downloads 410

Authors: Adam Y. Sulaiman, Donal F. Cotter, Ming J. Huang, Neil J. Hewitt

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Suitable low global warming potential (GWP) refrigerants that conform to F-gas regulations are required to extend the operational envelope of high-temperature heat pumps (HTHPs) used for industrial waste heat recovery processes. The thermophysical properties and characteristics of these working fluids need to be assessed to provide a comprehensive understanding of operational effectiveness in HTHP applications. This paper presents the results of a theoretical simulation to investigate a range of low-GWP refrigerants and their suitability to supersede refrigerants HFC-245fa and HFC-365mfc. A steady-state thermodynamic model of a single-stage HTHP with an internal heat exchanger (IHX) was developed to assess system cycle characteristics at temperature ranges between 50 to 80 °C heat source and 90 to 150 °C heat sink. A practical approach to maximize the operational efficiency was examined to determine the effects of regulating minimum superheat within the process and subsequent influence on energetic and exergetic efficiencies. A comprehensive map of minimum superheat across the HTHP operating variables were used to assess specific tipping points in performance at 30 and 70 K temperature lifts. Based on initial results, the refrigerants HCFO-1233zd(E) and HFO-1336mzz(Z) were found to be closely aligned matches for refrigerants HFC-245fa and HFC-365mfc. The overall results show effective performance for HCFO-1233zd(E) occurs between 5-7 K minimum superheat, and HFO-1336mzz(Z) between 18-21 K dependant on temperature lift. This work provides a method to optimize refrigerant selection based on operational indicators to maximize overall HTHPs system performance.

Keywords: high-temperature heat pump, minimum superheat, energy & exergy efficiency, low GWP refrigerants

Procedia PDF Downloads 169

Authors: S. Chandrasekaran, S. Nandita, M. Shivathmika, Srikrishnan Shivakumar

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The objective of the research work is to analyze the computational chemical-composition of carbohydrates in the context of healthcare informatics. The computation involves the representation of complex chemical molecular structure of carbohydrate using graph theory and in a deployable Chemical Markup Language (CML). The parallel molecular structure of the chemical molecules with or without other adulterants for the sake of business profit can be analyzed in terms of robustness and derivatization measures. The rural healthcare program should create awareness in malnutrition to reduce ill-effect of decomposition and help the consumers to know the level of such energy storage mixtures in a quantitative way. The earlier works were based on the empirical and wet data which can vary from time to time but cannot be made to reuse the results of mining. The work is carried out on the quantitative computational chemistry on carbohydrates to provide a safe and secure right to food act and its regulations.

Keywords: carbohydrates, chemical-composition, chemical markup, robustness, food safety

Procedia PDF Downloads 371