Search results for: fractional caputo derivative

Authors: Mouktafi Amine, Tahiri Asmaa

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A substantial number of traditional medical research has been put forward to managing and treating mental disorders. At the present time, to our best knowledge, it is believed that a fundamental understanding of the underlying causes of the majority of psychological disorders needs to be explored further to inform early diagnosis, managing symptoms and treatment. The emerging field of evolutionary psychology is a promising prospect to address the origin of mental disorders, potentially leading to more effective treatments. Schizophrenia as a topical mental disorder has been linked to the evolutionary adaptation of the human brain represented in the brain connectivity and asymmetry directly linked to humans' higher brain cognition in contrast to other primates being our direct living representation of the structure and connectivity of our earliest common African ancestors. As proposed in the evolutionary psychology scientific literature, the pathophysiology of schizophrenia is expressed and directly linked to altered connectivity between the Hippocampal Formation (HF) and Dorsolateral Prefrontal Cortex (DLPFC). This research paper presents the results of the use of tractography analysis using multiple open access Diffusion Weighted Imaging (DWI) datasets of healthy subjects, schizophrenia-affected subjects and primates to illustrate the relevance of the aforementioned brain regions' connectivity and the underlying evolutionary changes in the human brain. Deterministic fiber tracking and streamline analysis were used to generate connectivity matrices from the DWI datasets overlaid to compute distances and highlight disconnectivity patterns in conjunction with other fiber tracking metrics: Fractional Anisotropy (FA), Mean Diffusivity (MD) and Radial Diffusivity (RD).

Keywords: tractography, diffusion weighted imaging, schizophrenia, evolutionary psychology

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Authors: Nodelman V.

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Despite serious difficulties in the assimilation of the conceptual system of Calculus, software in the educational process is used only occasionally, and even then, mainly for illustration purposes. The following are a few reasons: The non-trivial nature of the studied material, Lack of skills in working with software, Fear of losing time working with software, The variety of the software itself, the corresponding interface, syntax, and the methods of working with the software, The need to find suitable models, and familiarize yourself with working with them, Incomplete compatibility of the found models with the content and teaching methods of the studied material. This paper proposes an active use of the developed non-commercial software VusuMatica, which allows removing these restrictions through Broad support for the studied mathematical material (and not only Calculus). As a result - no need to select the right software, Emphasizing the unity of mathematics, its intrasubject and interdisciplinary relations, User-friendly interface, Absence of special syntax in defining mathematical objects, Ease of building models of the studied material and manipulating them, Unlimited flexibility of models thanks to the ability to redefine objects, which allows exploring objects characteristics, and considering examples and counterexamples of the concepts under study. The construction of models is based on an original approach to the analysis of the structure of the studied concepts. Thanks to the ease of construction, students are able not only to use ready-made models but also to create them on their own and explore the material studied with their help. The presentation includes examples of using VusuMatica in studying the concepts of limit and continuity of a function, its derivative, and integral.

Keywords: counterexamples, limitations and requirements, software, teaching and learning calculus, user-friendly interface and syntax

Procedia PDF Downloads 81

Authors: Y. T. Gebreslassie, Abrha Tadesse, R. C. Saini, Rishi Pal

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Caffeine, known chemically as 3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione, is a naturally occurring alkaloid classified as an N-methyl derivative of xanthine. Given its widespread use in coffee and other caffeine-containing products, it is the most commonly consumed psychoactive substance in everyday human life. This research aimed to develop a cost-effective, sensitive, and easily manufacturable sensor for the detection of caffeine. Antraquinone-modified carbon paste electrode (AQMCPE) was fabricated, and the electrochemical behavior of caffeine on this electrode was investigated using cyclic voltammetry (CV) and square wave voltammetry (SWV) in a solution of 0.1M perchloric acid at pH 0.56. The modified electrode displayed enhanced electrocatalytic activity towards caffeine oxidation, exhibiting a two-fold increase in peak current and an 82 mV shift of the peak potential in the negative direction compared to an unmodified carbon paste electrode (UMCPE). Exploiting the electrocatalytic properties of the modified electrode, SWV was employed for the quantitative determination of caffeine. Under optimized experimental conditions, a linear relationship between peak current and concentration was observed within the range of 2.0 x 10⁻⁶ to 1.0× 10⁻⁴ M, with a correlation coefficient of 0.998 and a detection limit of 1.47× 10⁻⁷ M (signal-to-noise ratio = 3). Finally, the proposed method was successfully applied to the quantitative analysis of caffeine in pharmaceutical formulations, yielding recovery percentages ranging from 95.27% to 106.75%.

Keywords: antraquinone-modified carbon paste electrode, caffeine, detection, electrochemical sensor, quantitative analysis

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Authors: Nana Adjoah Mbroh, Suares Clovis Oukouomi Noutchie

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Singularly perturbed problems are parameter dependent problems, and they play major roles in the modelling of real-life situational problems in applied sciences. Thus, designing efficient numerical schemes to solve these problems is of much interest since the exact solutions of such problems may not even exist. Generally, singularly perturbed problems are identified by a small parameter multiplying at least the highest derivative in the equation. The presence of this parameter causes the solution of these problems to be characterized by rapid oscillations. This unique feature renders classical numerical schemes inefficient since they are unable to capture the behaviour of the exact solution in the part of the domain where the rapid oscillations are present. In this paper, a numerical scheme is proposed to solve a singularly perturbed Volterra Integro-differential equation. The scheme is based on the midpoint rule and employs the non-standard finite difference scheme to solve the differential part whilst the composite trapezoidal rule is used for the integral part. A fully fledged error estimate is performed, and Richardson extrapolation is applied to accelerate the convergence of the scheme. Numerical simulations are conducted to confirm the theoretical findings before and after extrapolation.

Keywords: midpoint rule, non-standard finite difference schemes, Richardson extrapolation, singularly perturbed problems, trapezoidal rule, uniform convergence

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Authors: Sang Kompiang Wirawan, Pandu Prabowo Jati, I Wayan Warmada

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Klaten Indonesian natural zeolite can be used as powder or pellet adsorbent. Pellet adsorbent has been made from activated natural zeolite powder by a conventional pressing method. Starch and formaldehyde were added as binder to strengthen the construction of zeolite pellet. To increase the absorptivity and its capacity, natural zeolite was activated first chemically and thermally. This research examined adsorption process of water from Isopropyl Alcohol (IPA)-water system using zeolite adsorbent pellet from natural zeolite powder which has been activated with H2SO4 0.1 M and 0.3 M. Adsorbent was pelleted by pressing apparatus at certain pressure to make specification in 1.96 cm diameter, 0.68 cm thickness which the natural zeolite powder (-80 mesh). The system of isopropyl-alcohol water contained 80% isopropyl-alcohol. Adsorption process was held in close-loop continuous apparatus which the zeolite pellet was put inside a column and the solution of IPA-water was circulated at certain flow. Concentration changing was examined thoroughly at a certain time. This adsorption process included mass transfer from bulk liquid into film layer and from film layer into the solid particle. Analysis of rate constant was using first order isotherm model that simulated with MATLAB. Besides using first order isotherm, intra-particle diffusion model was proposed by using pore diffusion model. The study shows that adsorbent activated by H2SO4 0.1 M has good absorptivity with mass transfer constant at 0.1286 min-1.

Keywords: intra-particle diffusion, fractional attainment, first order isotherm, zeolite

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Authors: Dixon, Lieh-Chi Su, Hsiao-Ling Yu, Ren-Yi Huang, Yung-Tan Lee

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The present paper analyzed the major, trace elements, rare earth elements of these Cenozoic basalts and combined with Sr-Nd isotopic compositions to discuss the petrogenesis of these basalts and the tectonic setting of the study area. Based on major, trace elements and fractional crystallization model we suggest that the basaltic magma has experienced olivine, clinopyroxene, and plagioclase fractionation during its evolution. Spidergrams and REE patterns reveal that Cenozoic basalts found in the Jiashan County, Anhui Province have geochemical characteristics similar to those of ocean island basalts(OIB) suggesting a derivation related to OIB-like mantle source. The slight positive Nb and Ti anomalies found in basaltic rocks of this study suggest the presence of Ti-bearing minerals in the mantle source and these Ti-bearing minerals had contributed to basaltic magma during partial melting, indicating a metasomatic event might have occurred before the partial melting. Based on 143Nd/144Nd vs. 87Sr/86Sr diagram we suggest that basalts of this study can be produced by MORB and EM-I components mixing and small degree of partial melting may be the major controlling factor during generation of basaltic magma. Some basaltic magma may be derived from partial melting of EM-Ⅰ heated by the upwelling asthenospheric mantle. The basalts fall within the WPB field in the discriminant plot of 2Nb-Zr/4-Y indicate that the volcanic activities in this region may be closely related to deep continental rifting process.

Keywords: geochemistry, cenozoic basalts, Anhui Province, Nushan Geopark, tectonic setting, fractionation

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Authors: Chaima Zoulikha Tabet Zatla, Nihel Dib, Sumeya Bedrane, Juan Carlos Hernandez Garrido, Redouane Bachir, Miguel Angel Cauqui, Jose Juan Calvino Gamez

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These last year's our planet has witnessed global warming, which is a serious threat to our lives; it has many causes, such as the CO₂ excess in the atmosphere that results from our activity, for the purpose of living in a neater and better environment, working and improving an eco-responsible energy system is a must. Valorization of biomass to produce biofuels is among the most compelling routes to decrease air pollution without considerable modification in current vehicle technology. Effective transformation of lignocellulosic biomass-derived compounds into liquid fuels and value-added chemicals is an economically viable solution. Presently, very competitive technics for the conversion of lignocellulosic biomass into platform chemicals, such as furfural and Hydroxymethylfurfural (HMF), are used. Furfural (C₅H₄O₂) is a major hemi cellulosic biomass-derived platform molecule. In our work, we focus on the valorization of lignocellulosic biomass derivative furfural that is transformed into biofuel through a hydrodeoxygenation reaction in general and involving a catalytic process. In order to get to this point, we are synthesizing and characterizing a series of catalysts with different amounts of Ru (0.5%, 1% and 2%) supported on alumina-silica mixed oxides with various molar ratios (Si/Al = 2.5; 5; 7; 10; 15). These catalysts will be characterized by numerous technics such as N₂ adsorption/desorption, Pyridine adsorption (acidity measure), FTIR, X-rays diffraction, AAS, TEM and SEM.

Keywords: furfural, ruthenium, silica-alumina, biomass, biofuel

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Authors: Azzeddine Abdelalim, Fatiha Rogti

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The degradation phenomenon in polymer solar cells (PCSs) has not been clearly explained yet. In fact, there are many causes that show up and influence these cells in a variety of ways. Also, there has been a growing concern over this degradation in the photovoltaic community. One of the main variables deciding PSCs photovoltaic output is defect states. In this research, devices modeling is carried out to analyze the multiple effects of degradation by applying high defect states (HDS) on ideal PSCs, mainly poly(3-hexylthiophene) (P3HT) absorber layer. Besides, a comparative study is conducted between P3HT and other PSCs by a simulation program called Solar Cell Capacitance Simulator (SCAPS). The adjustments to the defect parameters in several absorber layers explain the effect of HDS on the total output properties of PSCs. The performance parameters for HDS, quantum efficiency, and energy band were therefore examined. This research attempts to explain the degradation process of PSCs and the causes of their low efficiency. It was found that the defects often affect PSCs performance, but defect states have a little effect on output when the defect level is less than 1014cm-3, which gives similar performance values with P3HT cells when these defects is about 1019cm-3. The high defect states can cause up to 11% relative reduction in conversion efficiency of ideal P3HT. In the center of the band gap, defect states become more noxious. This approach is for one of the degradation processes potential of PSCs especially that use fullerene derivative acceptors.

Keywords: degradation, high defect states, polymer solar cells, SCAPS-1D

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Authors: H. M. Côrtes, J. I. Da Silva Filho, M. F. Blos, B. S. Zanon

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In a modern society the factor corresponding to the increase in the level of quality in industrial production demand new techniques of control and machinery automation. In this context, this work presents the implementation of a Paraconsistent-Fuzzy Digital PID controller. The controller is based on the treatment of inconsistencies both in the Paraconsistent Logic and in the Fuzzy Logic. Paraconsistent analysis is performed on the signals applied to the system inputs using concepts from the Paraconsistent Annotated Logic with annotation of two values (PAL2v). The signals resulting from the paraconsistent analysis are two values defined as Dc - Degree of Certainty and Dct - Degree of Contradiction, which receive a treatment according to the Fuzzy Logic theory, and the resulting output of the logic actions is a single value called the crisp value, which is used to control dynamic system. Through an example, it was demonstrated the application of the proposed model. Initially, the Paraconsistent-Fuzzy Digital PID controller was built and tested in an isolated MATLAB environment and then compared to the equivalent Digital PID function of this software for standard step excitation. After this step, a level control plant was modeled to execute the controller function on a physical model, making the tests closer to the actual. For this, the control parameters (proportional, integral and derivative) were determined for the configuration of the conventional Digital PID controller and of the Paraconsistent-Fuzzy Digital PID, and the control meshes in MATLAB were assembled with the respective transfer function of the plant. Finally, the results of the comparison of the level control process between the Paraconsistent-Fuzzy Digital PID controller and the conventional Digital PID controller were presented.

Keywords: fuzzy logic, paraconsistent annotated logic, level control, digital PID

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Authors: Ehab El-Dabaa, Omnia Ali, Mohamed Abd El-Hady, Ahmed Osman

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Recombinant human interferon alpha 2 (rhIFN-α2) is FDA approved for treatment of some viral and malignant diseases. Approved pegylated rhIFN-α2 drugs have highly improved pharmacokinetics, pharmacodynamics and therapeutic efficiency compared to native protein. In this work, we studied the pegylation of purified properly refolded rhIFN-α2b using linear 20kDa PEG-NHS (polyethylene glycol- N-hydroxysuccinimidyl ester) to prepare pegylated rhIFN-α2b with high stability and activity. The effect of different parameters like rhIFN-α2b final concentration, pH, rhIFN-α2b/PEG molar ratios and reaction time on the efficiency of pegylation (high percentage of monopegylated rhIFN-α2b) have been studied in small scale (100µl) pegylation reaction trials. Study of the percentages of different components of these reactions (mono, di, polypegylated rhIFN-α2b and unpegylated rhIFN-α2b) indicated that 2h is optimum time to complete the reaction. The pegylation efficiency increased at pH 8 (57.9%) by reducing the protein concentration to 1mg/ml and reducing the rhIFN-α2b/PEG ratio to 1:2. Using larger scale pegylation reaction (65% pegylation efficiency), ion exchange chromatography method has been optimized to prepare and purify the monopegylated rhIFN-α2b with high purity (96%). The prepared monopegylated rhIFN-α2b had apparent Mwt of approximately 65 kDa and high in vitro antiviral activity (2.1x10⁷ ± 0.8 x10⁷ IU/mg). Although it retained approximately 8.4 % of the antiviral activity of the unpegylated rhIFN-α2b, its activity is high compared to other pegylated rhIFN-α2 developed by using similar approach or higher molecular weight branched PEG.

Keywords: antiviral activity, rhIFN-α2b, pegylation, pegylation efficiency

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Authors: Abdulmalik Altuwayjiri, Milad Pirhadi, Sina Taghvaee, Constantinos Sioutas

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A significant portion of PM₂.₅ mass concentration is carbonaceous matter (CM), which majorly exists in the form of organic carbon (OC). Ambient OC originates from a multitude of sources and plays an important role in global climate effects, visibility degradation, and human health. In this study, positive matrix factorization (PMF) was utilized to identify and quantify the long-term contribution of PM₂.₅ sources to total OC mass concentration in central Los Angeles (CELA) and Riverside (i.e., receptor site), using the chemical speciation network (CSN) database between 2005 and 2015, a period during which several state and local regulations on tailpipe emissions were implemented in the area. Our PMF resolved five different factors, including tailpipe emissions, non-tailpipe emissions, biomass burning, secondary organic aerosol (SOA), and local industrial activities for both sampling sites. The contribution of vehicular exhaust emissions to the OC mass concentrations significantly decreased from 3.5 µg/m³ in 2005 to 1.5 µg/m³ in 2015 (by about 58%) at CELA, and from 3.3 µg/m³ in 2005 to 1.2 µg/m³ in 2015 (by nearly 62%) at Riverside. Additionally, SOA contribution to the total OC mass, showing higher levels at the receptor site, increased from 23% in 2005 to 33% and 29% in 2010 and 2015, respectively, in Riverside, whereas the corresponding contribution at the CELA site was 16%, 21% and 19% during the same period. The biomass burning maintained an almost constant relative contribution over the whole period. Moreover, while the adopted regulations and policies were very effective at reducing the contribution of tailpipe emissions, they have led to an overall increase in the fractional contributions of non-tailpipe emissions to total OC in CELA (about 14%, 28%, and 28% in 2005, 2010 and 2015, respectively) and Riverside (22%, 27% and 26% in 2005, 2010 and 2015), underscoring the necessity to develop equally effective mitigation policies targeting non-tailpipe PM emissions.

Keywords: PM₂.₅, organic carbon, Los Angeles megacity, PMF, source apportionment, non-tailpipe emissions

Procedia PDF Downloads 198

Authors: Soroush Hooshyar, Mohamadali Masoudian, Natalie Germann

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Many soft materials such as polymer solutions can develop localized bands with different shear rates, which are known as shear bands. Using the generalized bracket approach of nonequilibrium thermodynamics, we recently developed a new two-fluid model to study shear banding for semi-dilute polymer solutions. The two-fluid approach is an appropriate means for describing diffusion processes such as Fickian diffusion and stress-induced migration. In this approach, it is assumed that the local gradients in concentration and, if accounted for, also stress generate a nontrivial velocity difference between the components. Since the differential velocity is treated as a state variable in our model, the implementation of the boundary conditions arising from the derivative diffusive terms is straightforward. Our model is a good candidate for benchmark simulations because of its simplicity. We analyzed its behavior in cylindrical Couette flow, a rectilinear channel flow, and a 4:1 planar contraction flow. The latter problem was solved using the OpenFOAM finite volume package and the impact of shear banding on the lip and salient vortices was investigated. For the other smooth geometries, we employed a standard Chebyshev pseudospectral collocation method. The results showed that the steady-state solution is unique with respect to initial conditions, deformation history, and the value of the diffusivity constant. However, smaller the value of the diffusivity constant is, the more time it takes to reach the steady state.

Keywords: nonequilibrium thermodynamics, planar contraction, polymer solutions, shear banding, two-fluid approach

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Authors: Szymon Kugler, Krzysztof Kowalczyk, Tadeusz Spychaj

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An addition of carbon nanotubes (CNT) can simultaneously improve many features of epoxy coatings, i.e. electrical, mechanical, functional and thermal. Unfortunately, this nanofiller negatively affects visual properties of the coatings, such as transparency and gloss. The main reason for the low visual performance of CNT-modified epoxy coatings is the lack of compatibility between CNT and popular amine curing agents, although epoxy resins based on bisphenol A are indisputable good CNT dispersants. This is a serious obstacle in utilization of the coatings in advanced applications, demanding both high transparency and electrical conductivity. The aim of performed investigations was to find amine curing agents exhibiting affinity for CNT, and ensuring good performance of epoxy coatings with them. Commercially available CNT was dispersed in epoxy resin, as well as in different aliphatic, cycloaliphatic and aromatic amines, using one of two dispergation methods: ultrasonic or mechanical. The CNT dispersions were subsequently used in the preparation of epoxy coating compositions and coatings on a transparent substrate. It was found that amine derivative of bio-based cardanol, as well as modified o-tolylbiguanide exhibit significant CNT, dispersing properties, resulting in improved transparent/electroconductive performance of epoxy coatings. In one of prepared coating systems just 0.025 wt.% (250 ppm) of CNT was enough to obtain coatings with semi conductive properties, 83% of transparency as well as perfect chemical resistance to methyl-ethyl ketone and improved thermal stability. Additionally, a theory of the influence of amine chemical structure on CNT dispersing properties was proposed.

Keywords: bio-based cardanol, carbon nanotubes, epoxy coatings, tolylbiguanide

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Authors: Sudhanshu Kumar

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Electrical discharge machining, also known as EDM, process is one of the most applicable machining process for removal of material in hard to machine materials like superalloy metals. EDM process utilizes electrical energy into sparks to erode the metals in presence of dielectric medium. In the present investigation, superalloy, Inconel 718 has been selected as workpiece and electrolytic copper as tool electrode. Attempt has been made to understand the effect of size of tool with varying cavity depth during drilling of hole through EDM process. In order to systematic investigate, tool size in terms of tool diameter and cavity depth along with other important electrical parameters namely, peak current, pulse-on time and servo voltage have been varied at three different values and the experiments has been designed using fractional factorial (Taguchi) method. Each experiment has been repeated twice under the same condition in order to understand the variability within the experiments. The effect of variations in parameters has been evaluated in terms of material removal rate, tool wear rate and surface roughness. Results revel that change in tool diameter during machining affects the response characteristics significantly. Larger tool diameter yielded 13% more material removal rate than smaller tool diameter. Analysis of the effect of variation in cavity depth is notable. There is no significant effect of cavity depth on material removal rate, tool wear rate and surface quality. This indicates that number of experiments can be performed to analyze other parameters effect even at smaller depth of cavity which can reduce the cost and time of experiments. Further, statistical analysis has been carried out to identify the interaction effect between parameters.

Keywords: EDM, Inconel 718, material removal rate, roughness, tool wear, tool size

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Authors: Ahmad Ghanem, Mohamad Yasin, Mona Abdel Rehim, Fabrice Gouanve, Eliane Espuche

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Biodegradable polymers are of great interest, especially for biomedical and packaging applications. Current research efforts are focused on the development of biopolymers with the purpose of reducing the plastic pollution induced by the widely used in biodegradable polyolefins. The main challenge is focused on the elaboration of biopolymers having properties competitive to those of polyolefins. On the other hand, graphene oxide (GO), a graphene derivative, is characterized by the presence of several functional groups on the surface such as carboxylic, hydroxyl and epoxide. This feature enables modification of GO surface with different modifiers to obtain versatile surface properties and overcome the problem of graphene sheets aggregations during inclusion in a polymer matrix. In this context, poly (butylene succinate) (PBS) as promising biopolyester is modified through blending with different ratios of functionalized (GO) to improve its barrier properties. Modification of GO has been carried out using different hyperbranched polymeric structures in order to increase miscibility of the nanosheets in the hosting polymeric matrix. Films have been prepared from the modified PBS and their mechanical, thermal and gas barrier properties were investigated. The results reveal enhancement in the thermal and mechanical properties beside observed improvement of the barrier properties for the films prepared from the modified PBS. This improvement is related to the strong dependence on tortuosity effects of dispersion, exfoliation levels of fillers into the polymer matrix and interactions between the fillers and the polymer matrix.

Keywords: gas barrier properties, graphene oxide, food packaging, transport properties

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Authors: Mahmoud Abdulhamid, Rifan Hardian, Prashant Bhatt, Shuvo Datta, Adrian Ramirez, Jorge Gascon, Mohamed Eddaoudi, Gyorgy Szekely

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Polybenzimidazole (PBI) is a high-performance polymer that exhibits high thermal and chemical stability. However, it suffers from low porosity and low fractional free volume, which hinder its application as separation material. Herein, we demonstrate the molecular engineering of gas separation materials by manipulating a PBI backbone possessing kinked moieties. PBI was selected as it contains NH groups which increase the affinity towards CO₂, increase sorption capacity, and favors CO₂ over other gasses. We have designed and synthesized an intrinsically microporous polybenzimidazole (iPBI) featuring a spirobisindane structure. Introducing a kinked moiety in conjunction with crosslinking enhanced the polymer properties, markedly increasing the gas separation performance. In particular, the BET surface area of PBI increased 30-fold by replacing a flat benzene ring with a kinked structure. iPBI displayed a good CO₂ uptake of 1.4 mmol g⁻¹ at 1 bar and 3.6 mmol g⁻¹ at 10 bar. Gas sorption uptake and breakthrough experiments were conducted using mixtures of CO₂/CH₄ (50%/50%) and CO₂/N₂ (50%/50%), which revealed the high selectivity of CO₂ over both CH₄ and N₂. The obtained CO₂/N₂ selectivity is attractive for power plant flue gas application requiring CO₂ capturing materials. Energy and process simulations of biogas CO₂ removal demonstrated that up to 70% of the capture energy could be saved when iPBI was used rather than the current amine technology (methyl diethanolamine [MDEA]). Similarly, the combination of iPBI and MDEA in a hybrid system exhibited the highest CO₂ capture yield (99%), resulting in nearly 50% energy saving. The concept of enhancing the porosity of PBI using kinked moieties provides new scope for designing highly porous polybenzimidazoles for various separation processes.

Keywords: polybenzimidazole (PBI), intrinsically microporous polybenzimidazole (iPBI), gas separation, pnergy and process simulations

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Authors: Tachita Vlad-Bubulac, Ionela-Daniela Carja, Diana Serbezeanu, Corneliu Hamciuc, Vicente Javier Forrat Perez

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The present work describes the preparation of new organophosphorus compounds with high content of phosphorus followed by the incorporation of these compounds into epoxy resin systems in order to investigate the phosphorus effect in terms of thermal stability, flame-retardant and mechanical properties of modified epoxy resins. Thus, two new organophosphorus compounds have been synthesized and fully characterized. 6-Oxido-6H-dibenz[c,e][1,2]oxaphosphorinyl-phenylcarbinol has been prepared by the addition reaction of P–H group of 9,10-dihydro-9-oxa-10-phosphaphenanthrene-10-oxide to carbonyl group of benzaldehyde. By treating the phenylcarbinol derivative with POCl3 a new phosphorus compound was obtained, having a content of 12.227% P. The organophosphorus compounds have been purified by recrystallization while their chemical structures have been confirmed by melting point measurements, FTIR and HNMR spectroscopies. In the next step various flame-retardant epoxy resins with different content of phosphorus have been prepared starting from a commercial epoxy resin and using dicyandiamide (DICY) as a latent curing agent in the presence of an accelerator. Differential scanning calorimetry (DSC) has been applied to investigate the behavior and kinetics of curing process of thermosetting systems. The results showed that the best curing characteristic and glass transition temperature are obtained at a ratio of epoxy resin: DICY: accelerator equal to 94:5:1. The thermal stability of the phosphorus-containing epoxy resins was investigated by thermogravimetric analysis in nitrogen and air, DSC, SEM and LOI test measurements.

Keywords: epoxy resins, flame retardant properties, phosphorus-containing compounds, thermal stability

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Authors: Richard L. Summers

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The advanced computational analysis of biological systems is becoming increasingly dependent upon an understanding of the information-theoretic structure of the materials, energy and interactive processes that comprise those systems. The stability and survival of these living systems are fundamentally contingent upon their ability to acquire and process the meaning of information concerning the physical state of its biological continuum (biocontinuum). The drive for adaptive system reconciliation of a divergence from steady-state within this biocontinuum can be described by an information metric-based formulation of the process for actionable knowledge acquisition that incorporates the axiomatic inference of Kullback-Leibler information minimization driven by survival replicator dynamics. If the mathematical expression of this process is the Lagrangian integrand for any change within the biocontinuum then it can also be considered as an action functional for the living system. In the direct method of Lyapunov, such a summarizing mathematical formulation of global system behavior based on the driving forces of energy currents and constraints within the system can serve as a platform for the analysis of stability. As the system evolves in time in response to biocontinuum perturbations, the summarizing function then conveys information about its overall stability. This stability information portends survival and therefore has absolute existential meaning for the living system. The first derivative of the Lyapunov energy information function will have a negative trajectory toward a system's steady state if the driving force is dissipating. By contrast, system instability leading to system dissolution will have a positive trajectory. The direction and magnitude of the vector for the trajectory then serves as a quantifiable signature of the meaning associated with the living system’s stability information, homeostasis and survival potential.

Keywords: meaning, information, Lyapunov, living systems

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Authors: Mukul R. Gupta, Rajkumar Gandhi, Rajitha Sachan, Naveen K. Khare

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The field of glycoscience has burgeoned in the last several decades, leading to the identification of many glycosides which could serve critical roles in a wide range of biological processes. This has prompted a resurgence in synthetic interest, with a particular focus on new approaches to construct the selective glycosidic bond. Despite the numerous elegant strategies and methods developed for the formation of glycosidic bonds, stereoselective construction of glycosides remains challenging. Here, we have recently developed the novel Hexafluoroisopropanol (HFIP) catalyzed stereoselective glycosylation methods by using KDN imidate glycosyl donor and a variety of alcohols in excellent yield. This method is broadly applicable to a wide range of substrates and with excellent selectivity of glycoside. Also, herein we are reporting the functionalization of the unbiased side of newly formed glycosides by dual-catalytic transition metal systems (Ru- or Fe-). We are using the innovative Reverse & Catalyst strategy, i.e., a reversible activation reaction by one catalyst with a functionalization reaction by another catalyst, together with enabling functionalization of substrates at their inherently unreactive sites. As well, we are targeting the diSia derivative synthesis by Wittig reaction. This synthetic method is applicable in mild conditions, functional group tolerance of the dual-catalytic systems and also highlights the potential of the multicatalytic approach to address challenging transformations to avoid multistep procedures in carbohydrate synthesis.

Keywords: KDN, stereoselective glycosylation, dual-catalytic functionalization, Wittig reaction

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Authors: L. Spitaleri, C. M. A. Gangemi, R. Purrello, G. Nicotra, G. Trusso Sfrazzetto, G. Casella, M. Casarin, A. Gulino

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Hybrid molecular–nanoparticle materials, obtained with a bottom-up approach, are suitable for the fabrication of functional nanostructures showing structural control and well-defined properties, i.e., optical, electronic or catalytic properties, in the perspective of applications in different fields of nanotechnology. Gold nanoparticles (Au NPs) exhibit important chemical, electronic and optical properties due to their size, shape and electronic structures. In fact, Au NPs containing no more than 30-40 atoms are only luminescent because they can be considered as large molecules with discrete energy levels, while nano-sized Au NPs only show the surface plasmon resonance. Hence, it appears that gold nanoparticles can alternatively be luminescent or plasmonic, and this represents a severe constraint for their use as an optical material. The aim of this work was the fabrication of nanoscale assembly of Au NPs covalently anchored to each other by means of novel bi-functional porphyrin molecules that work as bridges between different gold nanoparticles. This functional architecture shows a strong surface plasmon due to the Au nanoparticles and a strong luminescence signal coming from porphyrin molecules, thus, behaving like an artificial organized plasmonic and fluorescent network. The self-assembly geometry of this porphyrin on the Au NPs was studied by investigation of the conformational properties of the porphyrin derivative at the DFT level. The morphology, electronic structure and optical properties of the conjugated Au NPs – porphyrin system were investigated by TEM, XPS, UV–vis and Luminescence. The present nanostructures can be used for plasmon-enhanced fluorescence, photocatalysis, nonlinear optics, etc., under atmospheric conditions since our system is not reactive to air nor water and does not need to be stored in a vacuum or inert gas.

Keywords: gold nanoparticle, porphyrin, surface plasmon resonance, luminescence, nanostructures

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Authors: Jorge A. Cruz-Morales, Joel Vargas, Arlette A. Santiago, Mikhail A. Tlenkopatchev

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In industrial processes such as oil extraction and refining, products are handled or generated in the gas phase, which represents a challenge in terms of treatment and purification. During the past three decades, new scientific findings and technological advances in separation based on the use of membranes have led to simpler and more efficient gas separation processes, optimizing the use of energy and generating less pollution. This work reports the synthesis and ring-opening metathesis polymerization (ROMP) of new structural isomers based on norbornene dicarboximides bearing trifluoromethyl moieties, specifically N-2-trifluoromethylphenyl-exo,endo-norbornene-5,6-dicarboximide (2a) and N-3-trifluoromethylphenyl-exo,endo-norbornene-5,6-dicarboximide (2b), using tricyclohexylphosphine [1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-2-ylidene][benzylidene] ruthenium dichloride (I), bis(tricyclohexylphosphine) benzylidene ruthenium (IV) dichloride (II), and bis(tricyclohexylphosphine) p-fluorophenylvinylidene ruthenium (II) dichloride (III). It was observed that the -CF3 moiety attached at the ortho position of the aromatic ring increases thermal and mechanical properties of the polymer, whereas meta substitution has the opposite effect. A comparative study of gas transportation in membranes, based on these fluorinated polynorbornenes, showed that -CF3 ortho substitution increases permeability of the polymer membrane as a consequence of the increase in both gas solubility and gas diffusion. In contrast, gas permeability coefficients of the meta-substituted polymer membrane are rather similar to those of that which is non-fluorinated; this can be attributed to a lower fractional free volume. The meta-substituted polymer membrane, besides showing the largest permselectivity coefficients of all the isomers studied here, was also found to have one of the largest permselectivity coefficients for separating H2/C3H6 into glassy polynorbornene dicarboximides.

Keywords: gas transport membranes, polynorbornene dicarboximide, ROMP, structural isomers

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Authors: Elbadawy A. Kamoun

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Magnetically responsive hydrogel nanocomposite (NCH) based on composites of superparamagnetic of Fe3O4 nano-particles and temperature responsive hydrogel matrices were developed. The nanocomposite hydrogel system based on the temperature sensitive N-isopropylacrylamide hydrogels crosslinked by poly(ethylene glycol)-400 dimethacrylate (PEG400DMA) incorporating with chitosan derivative, was synthesized and characterized. Likewise, the NCH system was synthesized by visible-light free radical photopolymerization, using carboxylated camphorquinone-amine system to avoid the common risks of the use of UV-light especially in hyperthermia treatment. Superparamagnetic of iron oxide nanoparticles were introduced into the hydrogel system by polymerizing mixture technique and monomer solution. FT-IR with Raman spectroscopy and Wide angle-XRD analysis were utilized to verify the chemical structure of NCH and exfoliation reaction for nanoparticles, respectively. Additionally, morphological structure of NCH was investigated using SEM and TEM photographs. The swelling responsive of the current nanocomposite hydrogel system with different crosslinking conditions, temperature, magnetic field efficiency, and the presence effect of magnetic nanoparticles were evaluated. Notably, hydrolytic degradation of this system was proved in vitro application. While, in-vivo release profile behavior is under investigation nowadays. Moreover, the compatibility and cytotoxicity tests were previously investigated in our studies for photoinitiating system. These systems show promised polymeric material candidate devices and are expected to have a wide applicability in various biomedical applications as mildly.

Keywords: hydrogel nanocomposites, tempretaure-responsive hydrogel, superparamagnetic nanoparticles, hyperthermia therapy

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Authors: Guadalupe Stefanny Aguilar-Moreno, Miguel Angel Aguilar-Mendez, Teodoro Espinosa-Solares

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In the agricultural sector, one of the main emitters of greenhouse gases is manure management, which has been increased considerably in recent years. Biogas is an energy source that can be produced from different organic materials through anaerobic digestion (AD); however, production efficiency is still low. Several techniques have been studied to increase its performance, such as co-digestion, the variation of digestion conditions, and nanomaterials used. Therefore, the aim of this investigation was to evaluate the effect of magnetite nanoparticles (NPs) concentration, synthesized by co-precipitation, on the biogas and methane production in AD using chicken litter as a substrate. Synthesis of NPs was performed according to the co-precipitation method, for which a fractional factorial experimental design 25⁻² with two replications was used. The study factors were concentrations (precursors and passivating), time of sonication and dissolution temperatures, and the response variables were size, hydrodynamic diameter (HD) and zeta potential. Subsequently, the treatment that presented the smallest NPs was chosen for their use on AD. The AD was established in serological bottles with a working volume of 250 mL, incubated at 36 ± 1 °C for 80 days. The treatments consisted of the addition of different concentrations of NPs in the microcosms: chicken litter only (control), 20 mg∙L⁻¹ of NPs + chicken litter, 40 mg∙L⁻¹ of NPs + chicken litter and 60 mg∙L⁻¹ of NPs + chicken litter, all by triplicate. Methane and biogas production were evaluated daily. The smallest HD (49.5 nm) and the most stable NPs (21.22 mV) were obtained with the highest passivating concentration and the lower precursors dissolution temperature, which were the only factors that had a significant effect on the HD. In the transmission electron microscopy performed to these NPs, an average size of 4.2 ± 0.73 nm was observed. The highest biogas and methane production was obtained with the treatment that had 20 mg∙L⁻¹ of NPs, being 29.5 and 73.9%, respectively, higher than the control, while the treatment with the highest concentration of NPs was not statistically different from the control. From the above, it can be concluded that the magnetite NPs promote the biogas and methane production in AD; however, high concentrations may cause inhibitory effects among methanogenic microorganisms.

Keywords: agricultural sector, anaerobic digestion, nanotechnology, waste management

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Authors: Piyush V. Surjagade, Jiamei Deng, Paul Doney, S. R. Shimjith, A. John Arul

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In sophisticated and complex systems such as nuclear power plants, maintaining the system's stability in the presence of uncertainties and disturbances and obtaining a fast dynamic response are the most challenging problems. Thus, to ensure the satisfactory and safe operation of nuclear power plants, this work proposes a new fast, robust optimal switching control strategy for pressurized water reactor-type nuclear power plants. The proposed control strategy guarantees a substantial degree of robustness, fast dynamic response over the entire operational envelope, and optimal performance during the nominal operation of the plant. To improve the robustness, obtain a fast dynamic response, and make the system optimal, a bank of controllers is designed. Various controllers, like a baseline proportional-integral-derivative controller, an optimal linear quadratic Gaussian controller, and a robust adaptive L1 controller, are designed to perform distinct tasks in a specific situation. At any instant of time, the most suitable controller from the bank of controllers is selected using the switching logic unit that designates the controller by monitoring the health of the nuclear power plant or transients. The proposed switching control strategy optimizes the overall performance and increases operational safety and efficiency. Simulation studies have been performed considering various uncertainties and disturbances that demonstrate the applicability and effectiveness of the proposed switching control strategy over some conventional control techniques.

Keywords: switching control, robust control, optimal control, nuclear power control

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Authors: Temesgen Oljira, Olugbenga Akindeji Okunlola, Akinade Shadrach Olatunji, Dereje Ayalew, Bekele Ayele Bedada

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The Western Ethiopian Shield (WES) is underlain by volcano-sedimentary terranes, gneissic terranes, and ophiolitic rocks intruded by different granitoid bodies. For the past few years, Neoproterozoic rocks of the Megele area in the western part of the WES have been explored. Understanding the geology of the area and assessing the mineralized area's economic potential requires petrological, geochemical, and geological characterization of the Neoproterozoic granitoids and associated metavolcanic rocks. Thus, the geological, geochemical, and petrogenetic features of Neoproterozoic granitoids and associated metavolcanic rocks were elucidated using a combination of field mapping, petrological, and geochemical study. The Megele area is part of a low-grade volcano-sedimentary zone that has been intruded by mafic (dolerite dyke) and granitoid intrusions (granodiorite, diorite, granite gneiss). The granodiorite, associated diorite, and granite gneiss are calc-alkaline, peraluminous to slightly metaluminous, S-type granitoids formed in volcanic arc subduction (VAG) to syn-collisional (syn-COLD) tectonic setting by fractionation of LREE-enriched, HREE-depleted basaltic magma with considerable crustal input. While the metabasalt is sub-alkaline (tholeiitic), metaluminous bodies are generated at the mid-oceanic ridge tectonic setting by partially melting HREE-depleted and LREE-enriched basaltic magma. The reworking of sediment-loaded crustal blocks at depth in a subduction zone resulted in the production of S-type granitoids. This basaltic magma was supplied from an LREE-enriched, HREE-depleted mantle.

Keywords: fractional crystallization, geochemistry, Megele, petrogenesis, s-type granite

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Authors: Kenichi Hirota, Jifeng Wang, Sadao Araki, Koji Endo, Hideki Yamamoto

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Zirconium (Zr) has been used as a fuel cladding tube for nuclear reactors, because of the excellent corrosion resistance and the low adsorptive material for neutron. Generally speaking, the natural resource of Zr is often containing Hf that has similar properties. The content of Hf in the Zr resources is about 2~4 wt%. In the industrial use, the content of Hf in Zr resources should be lower than the 100 ppm. However, the separation of Zr and Hf is not so easy, because of similar chemical and physical properties such as melting point, boiling point and things. Solvent extraction method has been applied for the separation of Zr and Hf from Zr natural resources. This method can separate Hf with high efficiency (Hf < 100ppm), however, it needs much amount of organic solvents for solvent extraction and the cost of its disposal treatment is high. Therefore, we attached attention for the fractional crystallization. This separation method depends on the solubility difference of Zr and Hf in the solvent. In this work, hexafluorozirconate (hafnate) (K2Zr(Hf)F6) was used as model compound. Solubility of K2ZrF6 in water showed lower than that of K2HfF6. By repeating of this treatment, it is possible to purify Zr, practically. In this case, 16-18 times of recrystallization stages were needed for its high purification. The improvement of the crystallization process was carried out in this work. Water, hydrofluoric acid (HF) and hydrofluoric acid (HF) +hydrochloric acid (HCl) mixture were chosen as solvent for dissolution of Zr and Hf. In the experiment, 10g of K2ZrF6 was added to each solvent of 100mL. Each solution was heated for 1 hour at 353K. After 1h of this operation, they were cooled down till 293K, and were held for 5 hours at 273K. Concentration of Zr or Hf was measured using ICP analysis. It was found that Hf was separated from Zr-Hf mixed compound with high efficiency, when HF-HCl solution was used for solvent of crystallization. From the comparison of the particle size of each crystal by SEM, it was confirmed that the particle diameter of the crystal showed smaller size with decreasing of Hf content. This paper concerned with purification of Zr from Zr-Hf mixture using crystallization method.

Keywords: crystallization, zirconium, hafnium, separation

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Authors: Kwok W. Mui, Ling T. Wong, Tsz W. Tsang

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Many Hong Kong people nowadays spend most of their lifetime working indoor. Since poor Indoor Air Quality (IAQ) potentially leads to discomfort, ill health, low productivity and even absenteeism in workplaces, a call for establishing statutory IAQ control to safeguard the well-being of residents is urgently required. Although policies, strategies, and guidelines for workplace IAQ diagnosis have been developed elsewhere and followed with remedial works, some of those workplaces or buildings have relatively late stage of the IAQ problems when the investigation or remedial work started. Screening for IAQ problems should be initiated as it will provide information as a minimum provision of IAQ baseline requisite to the resolution of the problems. It is not practical to sample all air pollutants that exit. Nevertheless, as a statutory control, reliable, rapid screening is essential in accordance with a compromise strategy, which balances costs against detection of key pollutants. This study investigates the feasibility of using an IAQ index as a parameter of IAQ control in Hong Kong. The index is a screening parameter to identify the unsatisfactory workplace IAQ and will highlight where a fully effective IAQ monitoring and assessment is needed for an intensive diagnosis. There already exist a number of representative common indoor pollutants based on some extensive IAQ assessments. The selection of pollutants is surrogate to IAQ control consists of dilution, mitigation, and emission control. The IAQ Index and assessment will look at high fractional quantities of these common measurement parameters. With the support of the existing comprehensive regional IAQ database and the IAQ Index by the research team as the pre-assessment probability, and the unsatisfactory IAQ prevalence as the post-assessment probability from this study, thresholds of maintaining the current measures and performing a further IAQ test or IAQ remedial measures will be proposed. With justified resources, the proposed IAQ Index and assessment protocol might be a useful tool for setting up a practical public IAQ surveillance programme and policy in Hong Kong.

Keywords: assessment, index, indoor air quality, surveillance programme

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Authors: Vatsal M. Patel, Navin B. Patel

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The present studies deal with the developing a series bearing a diphenyl ethers nucleus using structure-based drug design concept. A newer series of diphenyl ether based azetidinone namely N-(3-chloro-2-oxo-4-(3-phenoxyphenyl)azetidin-1-yl)-2-(substituted amino)acetamide (2a-j) have been synthesized by condensation of m-phenoxybenzaldehyde with 2-(substituted-phenylamino)acetohydrazide followed by the cyclisation of resulting Schiff base (1a-j) by conventional method as well as microwave heating approach as a part of an environmentally benign synthetic protocol. All the synthesized compounds were characterized by spectral analysis and were screened for in vitro antimicrobial, antitubercular and antiprotozoal activity. The compound 2f was found to be most active M. tuberculosis (6.25 µM) MIC value in the primary screening as well as this same derivative has been found potency against L. mexicana and T. cruzi with MIC value 2.09 and 6.69 µM comparable to the reference drug Miltefosina and Nifurtimox. To provide understandable evidence to predict binding mode and approximate binding energy of a compound to a target in the terms of ligand-protein interaction, all synthesized compounds were docked against an enoyl-[acyl-carrier-protein] reductase of M. tuberculosis (PDB ID: 4u0j). The computational studies revealed that azetidinone derivatives have a high affinity for the active site of enzyme which provides a strong platform for new structure-based design efforts. The Lipinski’s parameters showed good drug-like properties and can be developed as an oral drug candidate.

Keywords: antimycobacterial, antiprotozoal, azetidinone, diphenylether, docking, microwave

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Authors: Fangyan Li, Lin Min Lee, Hui Zhu Peh, Shoet Harn Chan

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Advantame, a derivative of aspartame, is the latest addition to a family of low caloric and high potent dipeptide sweeteners which include aspartame, neotame and alitame. The use of advantame as a high-intensity sweetener in food was first accepted by Food Standards Australia New Zealand in 2011 and subsequently by US and EU food authorities in 2014, with the results from toxicity and exposure studies showing advantame poses no safety concern to the public at regulated levels. To our knowledge, currently there is barely any detailed information on the analytical method of advantame in food matrix, except for one report published in Japanese, stating a high performance liquid chromatography (HPLC) and liquid chromatography/ mass spectrometry (LC-MS) method with a detection limit at ppm level. However, the use of acid in sample preparation and instrumental analysis in the report raised doubt over the reliability of the method, as there is indication that stability of advantame is compromised under acidic conditions. Besides, the method may not be suitable for analyzing food matrices containing advantame at low ppm or sub-ppm level. In this presentation, a simple, specific and sensitive method for the determination of advantame in food is described. The method involved extraction with water and clean-up via solid phase extraction (SPE) followed by detection using liquid chromatography tandem mass spectrometry (LC-MS/MS) in negative electrospray ionization mode. No acid was used in the entire procedure. Single laboratory validation of the method was performed in terms of linearity, precision and accuracy. A low detection limit at ppb level was achieved. Satisfactory recoveries were obtained using spiked samples at three different concentration levels. This validated method could be used in the routine inspection of the advantame level in food.

Keywords: advantame, food, LC-MS/MS, sweetener

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Authors: Keyur Raval, Steffen Krohn, Bruno Moerschbacher

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Chitin, the biopolymer of the N-acetylglucosamine, is the most abundant biopolymer on the planet after cellulose. Industrially, chitin is isolated and purified from the shell residues of shrimps. A deacetylated derivative of chitin i.e. chitosan has more market value and applications owing to it solubility and overall cationic charge compared to the parent polymer. This deacetylation on an industrial scale is performed chemically using alkalis like sodium hydroxide. This reaction not only is hazardous to the environment owing to negative impact on the marine ecosystem. A greener option to this process is the enzymatic process. In nature, the naïve chitin is converted to chitosan by chitin deacetylase (CDA). This enzymatic conversion on the industrial scale is however hampered by the crystallinity of chitin. Thus, this enzymatic action requires the substrate i.e. chitin to be soluble which is technically difficult and an energy consuming process. We in this project wanted to address this shortcoming of CDA. In lieu of this, we have modeled a fusion protein with CDA and an auxiliary protein. The main interest being to increase the accessibility of the enzyme towards crystalline chitin. A similar fusion work with chitinases had improved the catalytic ability towards insoluble chitin. In the first step, suitable partners were searched through the protein data bank (PDB) wherein the domain architecture were sought. The next step was to create the models of the fused product using various in silico techniques. The models were created by MODELLER and evaluated for properties such as the energy or the impairment of the binding sites. A fusion PCR has been designed based on the linker sequences generated by MODELLER and would be tested for its activity towards insoluble chitin.

Keywords: chitin deacetylase, modeling, chitin binding domain, chitinases

Procedia PDF Downloads 242