Search results for: quantum distillation

Authors: Arash Kosari, Ali Araghi

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A mathematical model for an optical-fiber communication channel is developed which results in an expression that calculates the throughput and loss of the corresponding link. The data are assumed to be transmitted by using of separate photons with different polarizations. The derived model also shows the dependency of data throughput with length of the channel and depolarization factor. It is observed that absorption of photons affects the throughput in a more intensive way in comparison with that of depolarization. Apart from that, the probability of depolarization and the absorption of radiated photons are obtained.

Keywords: absorption, data throughput, depolarization, optical fiber

Procedia PDF Downloads 286

Authors: Allam Srinivasa Rao, Ch. Annapurna Devi, G. Vijaya Prakash

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A new-fangled series of white light emitting 1 mol% of Dy3+ ions doped Single-Alklai and Mixed-Alkai fluoro tungstunate tellurite glasses have been prepared using melt quenching technique and their spectroscopic behaviour was investigated by studying XRD, optical absorption, photoluminescence and lifetime measurements. The bonding parameter studies reveal the ionic nature of the Dy-O bond in the present glasses. From the absorption spectra, the Judd–Ofelt (J-O) intensity parameters have been determined which are used to explore the nature of bonding and symmetry orientation of the Dy–ligand field environment. The evaluated J-O parameters (Ω_4>Ω_2>Ω_6) for all the glasses are following the same trend. The photoluminescence spectra of all the glasses exhibit two intensified peaks in blue and Yellow regions corresponding to the transitions 4F9/2→6H15/2 (483 nm) and 4F9/2→6H13/2 (575 nm) respectively. From the photoluminescence spectra, it is observed that the luminescence intensity is maximum for Dy3+ ion doped potassium combination of fluoro tungstunate tellurite glass (TeWK: 1Dy). The J-O intensity parameters have been used to determine the various radiative properties for the different emission transitions from the 4F9/2 fluorescent level. The highest emission cross-section and branching ratio values observed for the 4F9/2→6H15/2 and 4F9/2→6H13/2 transitions suggest the possible laser action in the visible region from these glasses. By using the experimental lifetimes (τ_exp) measured from the decay spectral features and radiative lifetimes (τ_R), the quantum efficiencies (η) for all the glasses have been evaluated. Among all the glasses, the potassium combined fluoro tungstunate tellurite (TeWK:1Dy) glass has the highest quantum efficiency (94.6%). The CIE colour chromaticity coordinates (x, y), (u, v), colour correlated temperature (CCT) and Y/B ratio were also estimated from the photoluminescence spectra for different compositions of glasses. The (x, y) and (u, v) chromaticity colour coordinates fall within the white light region and the white light can be tuned by varying the composition of the glass. From all these studies, we are suggesting that the 1 mol% of Dy3+ ions doped TeWK glass is more suitable for lasing and White-LED applications.

Keywords: dysprosium, Judd-Ofelt parameters, photo luminescence, tellurite glasses

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Authors: Dharshini M., Hema N. S.

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The project for the production of aniline is done by providing 295.46 tons per day of nitrobenzene as feed. The material and energy balance calculations for the different equipment like distillation column, heat exchangers, reactor and mixer are carried out with simulation via DWSIM. The conversion of nitrobenzene to aniline by hydrogenation process is considered to be 96% and the total production of the plant was found to be 215 TPD. The cost estimation of the process is carried out to estimate the feasibility of the plant. The net profit and percentage return of investment is estimated to be ₹27 crores and 24.6%. The payback period was estimated to be 4.05 years and the unit production cost is ₹113/kg. A techno-economic analysis was performed for the production of aniline; the result includes economic analysis and sensitivity analysis of critical factors. From economic analysis, larger the plant scale increases the total capital investment and annual operating cost, even though the unit production cost decreases. Uncertainty analysis was performed to predict the influence of economic factors on profitability and the scenario analysis is one way to quantify uncertainty. In scenario analysis the best-case scenario and the worst-case scenario are compared with the base case scenario. The best-case scenario was found at a feed rate of 120 kmol/hr with a unit production cost of ₹112.05/kg and the worst-case scenario was found at a feed rate of 60 kmol/hr with a unit production cost of ₹115.9/kg. The base case is closely related to the best case by 99.2% in terms of unit production cost. since the unit production cost is less and the profitability is more with less payback time, it is feasible to construct a plant at this capacity.

Keywords: aniline, nitrobenzene, economic analysis, unit production cost

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Authors: A. Matiushkina, A. Bazhenova, I. Litvinov, E. Kornilova, A. Dubavik, A. Orlova

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Magnetic-luminescent complexes based on superparamagnetic iron oxide nanoparticles (SPIONs) and semiconductor quantum dots (QDs) have been recognized as a new class of materials that have high potential in modern medicine. These materials can serve for theranostics of oncological diseases, and also as a target agent for drug delivery. They combine the qualities characteristic of magnetic nanoparticles, that is, magneto-controllability and the ability to local heating under the influence of an external magnetic field, as well as phosphors, due to luminescence of which, for example, early tumor imaging is possible. The complexity of creating complexes is the energy transfer between particles, which quenches the luminescence of QDs in complexes with SPIONs. In this regard, a relatively new type of alloyed (CdₓZn₁₋ₓSeᵧS₁₋ᵧ)-ZnS QDs is used in our work. The presence of a sufficiently thick gradient semiconductor shell in alloyed QDs makes it possible to reduce the probability of energy transfer from QDs to SPIONs in complexes. At the same time, Forster Resonance Energy Transfer (FRET) is a perfect instrument to confirm the formation of complexes based on QDs and different-type energy acceptors. The formation of complexes in the aprotic bipolar solvent dimethyl sulfoxide is ensured by the coordination of the carboxyl group of the stabilizing QD molecule (L-cysteine) on the surface iron atoms of the SPIONs. An analysis of the photoluminescence (PL) spectra has shown that a sequential increase in the SPIONs concentration in the samples is accompanied by effective quenching of the luminescence of QDs. However, it has not confirmed the formation of complexes yet, because of a decrease in the PL intensity of QDs due to reabsorption of light by SPIONs. Therefore, a study of the PL kinetics of QDs at different SPIONs concentrations was made, which demonstrates that an increase in the SPIONs concentration is accompanied by a symbatic reduction in all characteristic PL decay times. It confirms the FRET from QDs to SPIONs, which indicates the QDs/SPIONs complex formation, rather than a spontaneous aggregation of QDs, which is usually accompanied by a sharp increase in the percentage of the QD fraction with the shortest characteristic PL decay time. The complexes have been studied by the magnetic circular dichroism (MCD) spectroscopy that allows one to estimate the response of magnetic material to the applied magnetic field and also can be useful to check SPIONs aggregation. An analysis of the MCD spectra has shown that the complexes have zero residual magnetization, which is an important factor for using in biomedical applications, and don't contain SPIONs aggregates. Cell penetration, biocompatibility, and stability of QDs/SPIONs complexes in cancer cells have been studied using HeLa cell line. We have found that the complexes penetrate in HeLa cell and don't demonstrate cytotoxic effect up to 25 nM concentration. Our results clearly demonstrate that alloyed (CdₓZn₁₋ₓSeᵧS₁₋ᵧ)-ZnS QDs can be successfully used in complexes with SPIONs reached new hybrid nanostructures, which combine bright luminescence for tumor imaging and magnetic properties for targeted drug delivery and magnetic hyperthermia of tumors. Acknowledgements: This work was supported by the Ministry of Science and Higher Education of Russian Federation, goszadanie no. 2019-1080 and was financially supported by Government of Russian Federation, Grant 08-08.

Keywords: alloyed quantum dots, magnetic circular dichroism, magneto-luminescent complexes, superparamagnetic iron oxide nanoparticles

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Authors: Akmuhammet Karayev, Hassam Mazhar, Mamdouh Al Harthi

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Polyethylene terephthalate (PET) recycling stands as a pivotal solution in combating plastic pollution and fostering a circular economy. This study addresses the catalytic glycolysis of PET, a key step in its recycling process, using synthesized catalysts. Our focus lies in elucidating the catalytic mechanism, optimizing reaction kinetics, and enhancing reactor design for efficient PET conversion. We synthesized anionic clays tailored for PET glycolysis and comprehensively characterized them using XRD, FT-IR, BET, DSC, and TGA techniques, confirming their suitability as catalysts. Through systematic parametric studies, we optimized reaction conditions to achieve complete PET conversion to bis hydroxy ethylene terephthalate (BHET) with over 75% yield within 2 hours at 200°C, employing a minimal catalyst concentration of 0.5%. These results underscore the catalysts' exceptional efficiency and sustainability, positioning them as frontrunners in catalyzing PET recycling processes. Furthermore, we demonstrated the recyclability of the obtained BHETs by repolymerizing them back to PET without the need for a catalyst. Heating the BHETs in a distillation unit facilitated their conversion back to PET, highlighting the closed-loop potential of our recycling approach. Our work embodies a significant leap in catalytic glycolysis kinetics, driven by sustainable catalysts, offering rapid and high-impact PET conversion while minimizing environmental footprint. This breakthrough not only sets new benchmarks for efficiency in PET recycling but also exemplifies the pivotal role of catalysis and reaction engineering in advancing sustainable materials management.

Keywords: polymer recycling, catalysis, circular economy, glycolysis

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Authors: Igor B. Sivaev

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Design of molecular machines is an extraordinary growing and very important area of research that it was recognized by awarding Sauvage, Stoddart and Feringa the Nobel Prize in Chemistry in 2016 'for the design and synthesis of molecular machines'. Based on the type of motion being performed, molecular machines can be divided into two main types: molecular motors and molecular switches. Molecular switches are molecules or supramolecular complexes having bistability, i.e., the ability to exist in two or more stable forms, among which may be reversible transitions under external influence (heating, lighting, changing the medium acidity, the action of chemicals, exposure to magnetic or electric field). Molecular switches are the main structural element of any molecular electronics devices. Therefore, the design and the study of molecules and supramolecular systems capable of performing mechanical movement is an important and urgent problem of modern chemistry. There is growing interest in molecular switches and other devices of molecular electronics based on transition metal complexes; therefore choice of suitable stable organometallic unit is of great importance. An example of such unit is bis(dicarbollide) complexes of transition metals [3,3’-M(1,2-C₂B₉H₁₁)₂]ⁿ⁻. The control on the ligand rotation in such complexes can be reached by introducing substituents which could provide stabilization of certain rotamers due to specific interactions between the ligands, on the one hand, and which can participate as Lewis bases in complex formation with external metals resulting in a change in the rotation angle of the ligands, on the other hand. A series of isomeric methyl sulfide derivatives of cobalt bis(dicarbollide) complexes containing methyl sulfide substituents at boron atoms in different positions of the pentagonal face of the dicarbollide ligands [8,8’-(MeS)₂-3,3’-Co(1,2-C₂B₉H₁₀)₂]⁻, rac-[4,4’-(MeS)₂-3,3’-Co(1,2-C₂B₉H₁₀)₂]⁻ and meso-[4,7’-(MeS)₂-3,3’-Co(1,2-C₂B₉H₁₀)₂]⁻ were synthesized by the reaction of CoCl₂ with the corresponding methyl sulfide carborane derivatives [10-MeS-7,8-C₂B₉H₁₁)₂]⁻ and [10-MeS-7,8-C₂B₉H₁₁)₂]⁻. In the case of asymmetrically substituted cobalt bis(dicarbollide) complexes the corresponding rac- and meso-isomers were successfully separated by column chromatography as the tetrabutylammonium salts. The compounds obtained were studied by the methods of ¹H, ¹³C, and ¹¹B NMR spectroscopy, single crystal X-ray diffraction, cyclic voltammetry, controlled potential coulometry and quantum chemical calculations. It was found that in the solid state, the transoid- and gauche-conformations of the 8,8’- and 4,4’-isomers are stabilized by four intramolecular CH···S(Me)B hydrogen bonds each one (2.683-2.712 Å and 2.709-2.752 Å, respectively), whereas gauche-conformation of the 4,7’-isomer is stabilized by two intramolecular CH···S hydrogen bonds (2.699-2.711 Å). The existence of the intramolecular CH·S(Me)B hydrogen bonding in solutions was supported by the 1H NMR spectroscopy. These data are in a good agreement with results of the quantum chemical calculations. The corresponding iron and nickel complexes were synthesized as well. The reaction of the methyl sulfide derivatives of cobalt bis(dicarbollide) with various labile transition metal complexes results in rupture of intramolecular hydrogen bonds and complexation of the methyl sulfide groups with external metal. This results in stabilization of other rotational conformation of cobalt bis(dicarbollide) and can be used in design of molecular switches. This work was supported by the Russian Science Foundation (16-13-10331).

Keywords: molecular switches, NMR spectroscopy, single crystal X-ray diffraction, transition metal bis(dicarbollide) complexes, quantum chemical calculations

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Authors: Sharmin Sultana, Reinhard Schlickeiser

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A degenerate relativistic quantum plasma (DRQP) system (containing relativistically degenerate electrons, degenerate/non-degenerate light nuclei, and non-degenerate heavy nuclei) is considered to investigate the propagation characteristics of electrostatic solitary waves (in the ionic scale length) theoretically and numerically. The ion-acoustic solitons are found to be associated with the modified ion-acoustic waves (MIAWs) in which inertia (restoring force) is provided by mass density of the light or heavy nuclei (degenerate pressure of the cold electrons). A mechanical-motion analog (Sagdeev-type) pseudo-potential approach is adopted to study the properties of large amplitude solitary waves. The basic properties of the large amplitude MIAWs and their existence domain in terms of soliton speed (Mach number) are examined. On the other hand, a multi-scale perturbation approach, leading to an evolution equation for the envelope dynamics, is adopted to derive the cubic nonlinear Schrödinger equation (NLSE). The criteria for the occurrence of modulational instability (MI) of the MIAWs are analyzed via the nonlinear dispersion relation of the NLSE. The possibility for the formation of highly energetic localized modes (e.g. peregrine solitons, rogue waves, etc.) is predicted in such DRQP medium. Peregrine solitons or rogue waves with amplitudes of several times of the background are observed to form in DRQP. The basic features of these modulated waves (e.g. envelope solitons, peregrine solitons, and rogue waves), which are found to form in DRQP, and their MI criteria (on the basis of different intrinsic plasma parameters), are investigated. It is emphasized that our results should be useful in understanding the propagation characteristics of localized disturbances and the modulation dynamics of envelope solitons, and their instability criteria in astrophysical DRQP system (e.g. white dwarfs, neutron stars, etc., where matters under extreme conditions are assumed to exist) and also in ultra-high density experimental plasmas.

Keywords: degenerate plasma, envelope solitons, modified ion-acoustic waves, modulational instability, rogue waves

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Authors: Iván Castelló, Georgiana Stoica, Emilio Palomares, Fernando Bravo

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We present herein two colour encoded silica nanospheres (2nanoSi) for the fluorescence quantitative ratiometric determination of trypsin in humans. The system proved to be a faster (minutes) method, with two times higher sensitivity than the state-of-the-art biomarkers based sensors for cystic fibrosis (CF), allowing the quantification of trypsin concentrations in a wide range (0-350 mg/L). Furthermore, as trypsin is directly related to the development of cystic fibrosis, different human genotypes, i.e. healthy homozygotic (> 80 mg/L), CF homozygotic (< 50 mg/L), and heterozygotic (> 50 mg/L), respectively, can be determined using our 2nanoSi nanospheres.

Keywords: cystic fibrosis, trypsin, quantum dots, biomarker, homozygote, heterozygote

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Authors: Zeev Wiesman, Paula Berman, Nitzan Meiri, Charles Linder

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Supramolecular chemistry refers to the domain of chemistry beyond that of molecules and focuses on the chemical systems made up of a discrete number of assembled molecular sub units or components. Biodiesel components self arrangements is closely related/affect their physical properties in combustion systems and emission. Due to technological difficulties, knowledge regarding the molecular packing of FAMEs (biodiesel) in the liquid phase is limited. Spectral tools such as X-ray and NMR are known to provide evidences related to molecular structure organization. Recently, it was reported by our research group that using 1H Time Domain NMR methodology based on relaxation time and self diffusion coefficients, FAMEs clusters with different motilities can be accurately studied in the liquid phase. Head to head dimarization with quasi-smectic clusters organization, based on molecular motion analysis, was clearly demonstrated. These findings about the assembly/packing of the FAME components are directly associated with fluidity/viscosity of the biodiesel. Furthermore, these findings may provide information of micro/nano-particles that are formed in the delivery and injection system of various combustion systems (affected by thermodynamic conditions). Various relevant parameters to combustion such as: distillation/Liquid Gas phase transition, cetane number/ignition delay, shoot, oxidation/NOX emission maybe predicted. These data may open the window for further optimization of FAME/diesel mixture in terms of combustion and emission.

Keywords: supermolecular chemistry, FAMEs, liquid phase, fluidity, LF-NMR

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Authors: M. Marchewka

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The article is devoted to the possible optical transitions in double quantum wells system based on HgTe/HgCd(Mn)Te heterostructures. Such structures can find applications as detectors and sources of radiation in the terahertz range. The Double Quantum Wells (DQW) systems consist of two QWs separated by the transparent for electrons barrier. Such systems look promising from the point of view of the additional degrees of freedom. In the case of the topological insulator in about 6.4nm wide HgTe QW or strained 3D HgTe films at the interfaces, the topologically protected surface states appear at the interfaces/surfaces. Electrons in those edge states move along the interfaces/surfaces without backscattering due to time-reversal symmetry. Combination of the topological properties, which was already verified by the experimental way, together with the very well know properties of the DQWs, can be very interesting from the applications point of view, especially in the THz area. It is important that at the present stage, the technology makes it possible to create high-quality structures of this type, and intensive experimental and theoretical studies of their properties are already underway. The idea presented in this paper is based on the eight-band KP model, including the additional terms related to the structural inversion asymmetry, interfaces inversion asymmetry, the influence of the magnetically content, and the uniaxial strain describe the full pictures of the possible real structure. All of this term, together with the external electric field, can be sources of breaking symmetry in investigated materials. Using the 8 band KP model, we investigated the electronic shape structure with and without magnetic field from the application point of view as a THz detector in a small magnetic field (below 2T). We believe that such structures are the way to get the tunable topological insulators and the multilayer topological insulator. Using the one-dimensional electrons at the topologically protected interface states as fast and collision-free signal carriers as charge and signal carriers, the detection of the optical signal should be fast, which is very important in the high-resolution detection of signals in the THz range. The proposed engineering of the investigated structures is now one of the important steps on the way to get the proper structures with predicted properties.

Keywords: topological insulator, THz spectroscopy, KP model, II-VI compounds

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Authors: O. M. M. Sabry, Abeer M. El Sayed

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The essential oils from the aerial parts and flowers of Haplophyllum tuberculatum (Forsskal) Adr. Juss (Rutaceae) growing in Libya were obtained separately by hydro-distillation using a Clevenger-type apparatus. The essential oils yield were (0.4, 1.5w/w%) respectively based on the dry weight of the plant. The oils were analyzed by GC-MS. Twenty four constituents, amounting to 96.6%, were identified in the oil of the aerial parts. The predominant compounds were among the non oxygenated terpenoids (82.4%) as monoterpene hydrocarbons, represented by sabinen (26.4 %), δ-terpinen (26 %), β-phellandrene (10.4%) and 3-carene (3.86%). Zingiberine (0.4%) and β-sesquiphellandrene (0.12%) were the major sesquiterpene hydrocarbons identified. Oxygenated monoterpenes were represented by eucalyptol (5.5%) and piperitone (5.55%). Twenty six constituents, equivalent to 99.5%, were identified in the oil of the flowers. The dominance of monoterpene hydrocarbons in the flowers oil can be attributed to the high percentage of γ-terpinen (38.44%), β-phellandrene (10.0%), α- phellandrene (2.33%), 3,4-dimethyl-1,5-cyclooctadiene (6.67%), β-myrecene (6.04%), 3-carene (5.43%) and α-pinene (1.3%).While the oxygenated monoterpenes can be contributed to the trans-piperitol (4.67%) and piperitone (2.07%). Sesquiterpene hydrocarbons were not identified in the oil of the flower of H. tuberculatum. Variation in constitution between oils of Libyan H. tuberculatum and that obtained from other countries can be due to both environmental and genetic factors. The essential oils have demonstrated variable antimicrobial activities against certain micro-organisms. Also have revealed marked in vitro cytotoxicity against lung (H1299), liver (HEPG2) carcinoma cell line and variably effective as anti-inflammatory and antioxidant.

Keywords: Halpophyllum tuberculatum, rutaceae, essential oil, antimicrobial, anti-inflammatory, antitumor, antioxidant, Libya

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Authors: Adeyinka Adesanya, Isaac Bamgboye

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There is a growing need to develop the processes to produce renewable fuels and chemicals due to the economic, political, and environmental concerns associated with fossil fuels. Lignocellulosic biomass is an excellent renewable feedstock because it is both abundant and inexpensive. This project aims at producing bioethanol from lignocellulosic plants (Sorghum Arundinacieum and Heteropogon Contortus) by biochemical means, computing the energy audit of the process and determining the fuel properties of the produced ethanol. Acid pretreatment (0.5% H2SO4 solution) and enzymatic hydrolysis (using malted barley as enzyme source) were employed. The ethanol yield of wild sorghum was found to be 20% while that of spear grass was 15%. The fuel properties of the bioethanol from wild sorghum are 1.227 centipoise for viscosity, 1.10 g/cm3 for density, 0.90 for specific gravity, 78 °C for boiling point and the cloud point was found to be below -30 °C. That of spear grass was 1.206 centipoise for viscosity, 0.93 g/cm3 for density 1.08 specific gravity, 78 °C for boiling point and the cloud point was also found to be below -30 °C. The energy audit shows that about 64 % of the total energy was used up during pretreatment, while product recovery which was done manually demanded about 31 % of the total energy. Enzymatic hydrolysis, fermentation, and distillation total energy input were 1.95 %, 1.49 % and 1.04 % respectively, the alcoholometric strength of bioethanol from wild sorghum was found to be 47 % and the alcoholometric strength of bioethanol from spear grass was 72 %. Also, the energy efficiency of the bioethanol production for both grasses was 3.85 %.

Keywords: lignocellulosic biomass, wild sorghum, spear grass, biochemical conversion

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Authors: Anıl Dinçer, Dilek Duranoğlu

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Ketones, which are widely used as solvent and chemical intermediates in chemical process industry, are commercially produced by using catalytic dehydrogenation of secondary alcohols at higher temperature (300-500ºC), and pressure (1-5 bar). Although it is possible to obtain high conversion values (60-87%) via gas phase catalytic dehydrogenation, working high temperature and pressure can result in side reactions and shorten the catalyst life. In order to overcome these challenges, catalytic dehydrogenation in the presence of an appropriate liquid solvent has been started to use. Hence, secondary alcohols can be converted to respective ketones at relatively low temperature (150-200ºC) under atmospheric pressure. In this study, methyl ethyl ketone and acetone was produced via catalytic dehydrogenation of appropriate secondary alcohols (isopropyl alcohol and sec-butyl alcohol) in the presence of liquid solvent at 160-190ºC. Obtained methyl ethyl ketone and acetone were analyzed by using FTIR and GC spectrometer. Effects of temperature, amount of catalyst and solvent on conversion and reaction rate were investigated. Optimum process conditions, which gave high conversion and reaction rate, were determined. According to GC results, 70% of secondary butyl alcohol and 42% of isopropyl alcohol was converted to related ketone (methyl ethyl ketone and acetone, respectively) at optimum process conditions. After distillation, 99.13% methyl ethyl ketone and 99.20% acetone was obtained. Consequently, liquid phase dehydrogenation process, which can compete with commercial gas phase process, was developed.

Keywords: dehydrogenation, liquid phase, methyl ethyl ketone, secondary alcohol

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Authors: Pranav Gunhal., Krish Jhurani

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This study tackles the significant computational challenge of predicting excited state dynamics in organic photovoltaic (OPV) materials—a pivotal factor in the performance of solar energy solutions. Time-dependent density functional theory (TDDFT), though effective, is computationally prohibitive for larger and more complex molecules. As a solution, the research explores the application of transformer neural networks, a type of artificial intelligence (AI) model known for its superior performance in natural language processing, to predict excited state dynamics in OPV materials. The methodology involves a two-fold process. First, the transformer model is trained on an extensive dataset comprising over 10,000 TDDFT calculations of excited state dynamics from a diverse set of OPV materials. Each training example includes a molecular structure and the corresponding TDDFT-calculated excited state lifetimes and key electronic transitions. Second, the trained model is tested on a separate set of molecules, and its predictions are rigorously compared to independent TDDFT calculations. The results indicate a remarkable degree of predictive accuracy. Specifically, for a test set of 1,000 OPV materials, the transformer model predicted excited state lifetimes with a mean absolute error of 0.15 picoseconds, a negligible deviation from TDDFT-calculated values. The model also correctly identified key electronic transitions contributing to the excited state dynamics in 92% of the test cases, signifying a substantial concordance with the results obtained via conventional quantum chemistry calculations. The practical integration of the transformer model with existing quantum chemistry software was also realized, demonstrating its potential as a powerful tool in the arsenal of materials scientists and chemists. The implementation of this AI model is estimated to reduce the computational cost of predicting excited state dynamics by two orders of magnitude compared to conventional TDDFT calculations. The successful utilization of transformer neural networks to accurately predict excited state dynamics provides an efficient computational pathway for the accelerated discovery and design of new OPV materials, potentially catalyzing advancements in the realm of sustainable energy solutions.

Keywords: transformer neural networks, organic photovoltaic materials, excited state dynamics, time-dependent density functional theory, predictive modeling

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Authors: Mahmoud S. El-Sebaey, Asko Ellman, Ahmed Hegazy, Tarek Ghonim

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Due to population growth, the need for drinkable healthy water is highly increased. Consequently, and since the conventional sources of water are limited, researchers devoted their efforts to oceans and seas for obtaining fresh drinkable water by thermal distillation. The current work is dedicated to the design and fabrication of modified solar still model, as well as conventional solar still for the sake of comparison. The modified still is single slope double basin solar still. The still consists of a lower basin with a dimension of 1000 mm x 1000 mm which contains the sea water, as well as the top basin that made with 4 mm acrylic, was temporarily kept on the supporting strips permanently fixed with the side walls. Equally ten spaced vertical glass strips of 50 mm height and 3 mm thickness were provided at the upper basin for the stagnancy of the water. Window glass of 3 mm was used as the transparent cover with 23° inclination at the top of the still. Furthermore, the performance evaluation and comparison of these two models in converting salty seawater into drinkable freshwater are introduced, analyzed and discussed. The experiments were performed during the period from June to July 2018 at seawater depths of 2, 3, 4 and 5 cm. Additionally, the solar still models were operated simultaneously in the same climatic conditions to analyze the influence of the modifications on the freshwater output. It can be concluded that the modified design of double basin single slope solar still shows the maximum freshwater output at all water depths tested. The results showed that the daily productivity for modified and conventional solar still was 2.9 and 1.8 dm³/m² day, indicating an increase of 60% in fresh water production.

Keywords: freshwater output, solar still, solar energy, thermal desalination

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Authors: Debanjan Dey, Tamal Banerjee, Kaustubha Mohanty

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Global scalar properties are calculated based on higher occupied molecular orbital (HOMO) and lower unoccupied molecular orbital (LUMO) energy to study the interaction between ionic liquids with Bituminous and Anthracite coal using density function theory (DFT) method. B3LYP/6-31G* calculation predicts HOMO-LUMO energy gap, electronegativity, global hardness, global softness, chemical potential and global softness for individual compounds with their clusters. HOMO-LUMO interaction, electron delocalization, electron donating and accepting is the main source of attraction between individual compounds with their complexes. Cation used in this study: 1-butyl-1-methylpyrrolidinium [BMPYR], 1-methyl -3-propylimmidazolium [MPIM], Tributylmethylammonium [TMA] and Tributylmethylphosphonium [MTBP] with the combination of anion: bis(trifluromethylsulfonyl)imide [Tf2N], methyl carbonate [CH3CO3], dicyanamide [N(CN)2] and methylsulfate [MESO4]. Basically three-tier approach comprising HOMO/LUMO energy, Scalar quantity and infinite dilution activity coefficient (IDAC) by sigma profile generation with COSMO-RS (Conductor like screening model for real solvent) model was chosen for simultaneous interaction. [BMPYR]CH3CO3] (1-butyl-1-methylpyrrolidinium methyl carbonate) and [MPIM][CH3CO3] (1-methyl -3-propylimmidazolium methyl carbonate ) are the best effective ILs on the basis of HOMO-LUMO band gap for Anthracite and Bituminous coal respectively and the corresponding band gap is 0.10137 hartree for Anthracite coal and 0.12485 hartree for Bituminous coal. Further ionic liquids are screened quantitatively with all the scalar parameters and got the same result based on CH-π interaction which is found for HOMO-LUMO gap. To check our findings IDAC were predicted using quantum chemical based COSMO-RS methodology which gave the same trend as observed our scalar quantity calculation. Thereafter a qualitative measurement is doing by sigma profile analysis which gives complementary behavior between IL and coal that means highly miscible with each other.

Keywords: coal-ionic liquids cluster, COSMO-RS, DFT method, HOMO-LUMO interaction

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Authors: A. S. Obaid, K. H. T. Hassan, A. M. Asij, B. M. Salih, M. Bououdina

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Cadmium Oxide (CdO) thin films have been prepared by vacuum evaporation method on Si (111) substrate at room temperature using CdCl2 as a source of Cd. Detailed structural properties of the films are presented using XRD and SEM. The films was pure polycrystalline CdO phase with high crystallinity. The lattice constant average crystallite size of the nanocrystalline CdO thin films were calculated. SEM image confirms the formation nanostructure. Energy dispersive X-ray analysis spectra of CdO thin films shows the presence of Cd and O peaks only, no additional peaks attributed to impurities or contamination are observed.

Keywords: nanostructured CdO, solid-vapor deposition, quantum size effect, cadmium oxide

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Authors: Gayathri Devi V, Aravamudan Kannan, Amit Sircar

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In the inner fuel cycle system of a nuclear fusion reactor, the Hydrogen Isotopes Removal System (HIRS) plays a pivoted role. It enables the effective extraction of the hydrogen isotopes from the breeder purge gas which helps to maintain the tritium breeding ratio and sustain the fusion reaction. One of the components of HIRS, Cryogenic Molecular Sieve Bed (CMSB) columns with zeolites adsorbents are considered for the physisorption of hydrogen isotopes at 1 bar and 77 K. Even though zeolites have good thermal stability and reduced activation properties making them ideal for use in nuclear reactor applications, their modest capacity for hydrogen isotopes adsorption is a cause of concern. In order to enhance the adsorbent capacity in an informed manner, it is helpful to understand the adsorption phenomena at the quantum electronic structure level. Physicochemical modifications of the adsorbent material enhances the adsorption capacity through the incorporation of active sites. This may be accomplished through the incorporation of suitable metal ions in the zeolite framework. In this work, molecular hydrogen isotopes adsorption on the active sites of functionalized zeolites are investigated in detail using Density Functional Theory (DFT) study. This involves the utilization of hybrid Generalized Gradient Approximation (GGA) with dispersion correction to account for the exchange and correlation functional of DFT. The electronic energies, adsorption enthalpy, adsorption free energy, Highest Occupied Molecular Orbital (HOMO), Lowest Unoccupied Molecular Orbital (LUMO) energies are computed on the stable 8T zeolite clusters as well as the periodic structure functionalized with different active sites. The characteristics of the dihydrogen bond with the active metal sites and the isotopic effects are also studied in detail. Validation studies with DFT will also be presented for adsorption of hydrogen on metal ion functionalized zeolites. The ab-inito screening analysis gave insights regarding the mechanism of hydrogen interaction with the zeolites under study and also the effect of the metal ion on adsorption. This detailed study provides guidelines for selection of the appropriate metal ions that may be incorporated in the zeolites framework for effective adsorption of hydrogen isotopes in the HIRS.

Keywords: adsorption enthalpy, functionalized zeolites, hydrogen isotopes, nuclear fusion, physisorption

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Authors: U. Pangnakorn, S. Kanlaya

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The efficiency of wood vinegar mixed with each individual of three plants extract such as: citronella grass (Cymbopogon nardus), neem seed (Azadirachta indica A. Juss), and yam bean seed (Pachyrhizus erosus Urb.) were tested against the second instar larvae of housefly (Musca domestica L.). Steam distillation was used for extraction of the citronella grass while neem and yam bean were simple extracted by fermentation with ethyl alcohol. Toxicity test was evaluated in laboratory based on two methods of larvicidal bioassay: topical application method (contact poison) and feeding method (stomach poison). Larval mortality was observed daily and larval survivability was recorded until the survived larvae developed to pupae and adults. The study resulted that treatment of wood vinegar mixed with citronella grass showed the highest larval mortality by topical application method (50.0%) and by feeding method (80.0%). However, treatment of mixed wood vinegar and neem seed showed the longest pupal duration to 25 day and 32 days for topical application method and feeding method respectively. Additional, larval duration on treated M. domestica larvae was extended to 13 days for topical application method and 11 days for feeding method. Thus, the feeding method gave higher efficiency compared with the topical application method.

Keywords: housefly (Musca domestica L.), neem seed (Azadirachta indica), citronella grass (Cymbopogon nardus), yam bean seed (Pachyrhizus erosus), mortality

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Authors: Tokuei Sako

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Light-induced ultrafast charge transfer in low-dimensional nanostructure has been studied by a model of a few electrons confined in a 1D electrostatic potential coupled to electrodes at both ends and subjected to an ultrashort pulsed laser field. The time-propagation of the one- and two-electron wave packets has been calculated by integrating the time-dependent Schrödinger equation by the symplectic integrator method with uniform Fourier grid. The temporal behavior of the resultant light-induced current in the studied systems has been discussed with respect to the central frequency and pulse width of the applied laser fields.

Keywords: pulsed laser field, nanowire, wave packet, quantum dots, conductivity

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Authors: Anil F. Felek, Mehmet M. Ozcan, Faruk Akyazi

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Volatile oils of medicinal and aromatic plants are important for managing nematological problems in agriculture. In present study, volatile oils extracted from five medicinal and aromatic plants including Origanum onites (flower+steam+leaf), Salvia officinalis (leaf), Lippia citriodora (leaf+seed), Mentha spicata (leaf) and Mentha longifolia (leaf) were tested for egg hatching inhibition activity against root-knot nematode Meloidogyne hapla under laboratory conditions. The essential oils were extracted using water distillation method with a Clevenger system. For the homogenisation process of the oils, 2% gum arabic solution was used and 4 µl oils was added into 1ml filtered gum arabic solution to prepare the last stock solution. 5 ml of stock solution and 1 ml of M. hapla egg suspension (about 100 eggs) were added into petri dishes. Gum arabic solution was used as control. Seven days after exposure to oils at room temperature (26±2 °C), the cumulative hatched and unhatched eggs were counted under 40X inverted light microscope and Abbott’s formula was used to calculate egg hatching inhibition rates. As a result, the highest inhibition rate was found as 54% for O. onites. In addition, the other inhibition rates varied as 31.4%, 21.6%, 23.8%, 25.67% for the other plants, S. officinalis, M. longifolia, M. spicata and L. citriodora, respectively. Carvacrol was found as the main component (68.8%) of O. onites followed by Thujone 27.77% for S. officinalis, I-Menthone 76.92% for M. longifolia, Carvone 27.05% for M. spicata and Citral 19.32% for L. citriodora.

Keywords: egg hatching, Meloidogyne hapla, medicinal and aromatic plants, root-knot nematodes, volatile oils

Procedia PDF Downloads 266

Authors: Mengistu Gizaw Gawo, Bisrat Yoseph Gebrehiwot

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Petroleum fuels have become a threat to the world because of their toxic emissions. Besides, it is unknown how long they will last. The only known fact is that they are depleting rapidly and will not last long. So the world’s concern about finding environmentally friendly alternative fuels has increased recently. Hence alcohol fuels are found to be the most convenient alternatives to use in internal combustion engines. This research intends to introduce Ethiopian locally produced alcohol as an alternative in the blended form with gasoline to use in spark ignition engines. The traditionally distilled Arekie was purchased from a local producer and purified using fractional distillation. Then five Arekie-gasoline blends were prepared with the proportion of 5,10,15,20 and 25%v/v (A5, A10, A15, A20, and A25, respectively). Also, absolute ethanol was purchased from a local supplier, and ethanol-gasoline blends were prepared with a similar proportion as Arekie-gasoline blends (E5, E10, E15, E20, and E25). Then an experiment was conducted on a single-cylinder, 4-stroke, spark-ignition engine running at a constant speed of 2500 rpm and variable loads to investigate the performance and emission characteristics. Results showed that the performance and emission parameters are significantly improved as the ratio of Arekie and ethanol in gasoline increases at all loads. Among all tested fuels, E20 exhibited better performance, and E25 exhibited better emission. A20 provided a slightly lower performance than E20 but was much improved compared to pure gasoline. A25 provided comparable emissions with E25 and was much better than pure gasoline. Generally, adding up to 20%v/v Ethiopian Arekie in gasoline could make a better, renewable alternative to spark ignition engines.

Keywords: alcohol fuels, alternative fuels, pollutant emissions, spark-ignition engine, Arekie-gasoline blends

Procedia PDF Downloads 119

Authors: Esmat Mohammadinasab, Mostafa Sadeghi

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In this study are computed some thermodynamic properties such as entropy and specific heat capacity, enthalpy, entropy and gibbs free energy in 10 type different Aminoacids using Gaussian software with DFT method and 6-311G basis set. Then some topological indices such as Wiener, shultz are calculated for mentioned molecules. Finaly is showed relationship between thermodynamic peoperties and above topological indices and with different curves is represented that there is a good correlation between some of the quantum properties with topological indices of them. The instructive example is directed to the design of the structure-property model for predicting the thermodynamic properties of the amino acids which are discussed here.

Keywords: amino acids, DFT Method, molecular descriptor, thermodynamic properties

Procedia PDF Downloads 432

Authors: Mohadese Hashemi, Elham Akhoundi Kharanaghi, Fatemeh Haghiralsadat, Mojgan Yazdani, Omid Javani, Mahboobe Sharafodini, Davood Rajabi

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Niosomes are non-ionic surfactant vesicles in aqueous media resulting in closed bilayer structures that can be used as carriers of hydrophilic and hydrophobic compounds. The use of niosomes for encapsulation of essential oils (EOs) is an attractive new approach to overcome their physicochemical stability concerns include sensibility to oxygen, light, temperature, and volatility, and their reduced bioavailability which is due to low solubility in water. EOs are unstable and fragile volatile compounds which have strong interest in pharmaceutical due to their medicinal properties such as antiviral, anti-inflammatory, antifungal, and antioxidant activities without side effects. Trachyspermum copticum (ajwain) is an annual aromatic plant with important medicinal properties that grows widely around Mediterranean region and south-west Asian countries. The major components of the ajwain oil were reported as thymol, γ-terpinene, p-cymene, and carvacrol which provide antimicrobial and antioxidant activity. The aim of this work was to formulate ajwain essential oil-loaded niosomes to improve water solubility of natural product and evaluate its physico-chemical features and stability. Ajwain oil was obtained through steam distillation using a clevenger-type apparatus and GC/MS was applied to identify the main components of the essential oil. Niosomes were prepared by using thin film hydration method and nanoparticles were characterized for particle size, dispersity index, zeta potential, encapsulation efficiency, in vitro release, and morphology.

Keywords: trachyspermum copticum, ajwain, niosome, essential oil, encapsulation

Procedia PDF Downloads 481

Authors: Roghaieh Parvizsedghy, Seyed Mojtaba Sadrameli

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Diminishing oil reserves, deteriorating health standards because of greenhouse gas emissions and associated environmental impacts have emerged biofuel production. Vegetable oils are proved to be valuable feedstock in these growing industries as they are renewable and potentially inexhaustible sources. Thermal Cracking of vegetable oils (triglycerides) leads to production of biofuels which are similar to fossil fuels in terms of composition but their combustion and physical properties have limits. Acrolein (very poisonous gas) and water production during cracking of triglycerides occurs because of presence of glycerin in their molecular structure. Transesterification of vegetable oil is a method to extract glycerol from triglycerides structure and produce methyl ester. In this study, castor methyl ester was used for thermal cracking in order to survey the efficiency of this method to produce bio-gasoline and bio-diesel. Thus, several experiments were designed by means of central composite method. Statistical studies showed that two reaction parameters, namely cracking temperature and feed flowrate, affect products yield significantly. At the optimized conditions (480 °C and 29 g/h) for maximum bio-gasoline production, 88.6% bio-oil was achieved which was distilled and separated as bio-gasoline (28%) and bio-diesel (48.2%). Bio-gasoline exposed a high octane number and combustion heat. Distillation curve and Reid vapor pressure of bio-gasoline fell in the criteria of standard gasoline (class AA) by ASTM D4814. Bio-diesel was compatible with standard diesel by ASTM D975. Water production was negligible and no evidence of acrolein production was distinguished. Therefore, thermal cracking of castor methyl ester could be used as a method to produce valuable biofuels.

Keywords: bio-diesel, bio-gasoline, castor methyl ester, thermal cracking, transesterification

Procedia PDF Downloads 240

Authors: A. Dehghani, S. Shirin

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We propose in this article a new configuration of quantum states, |α, β> := |α>×|β>. Which are composed of vector products of two different copies of spin coherent states, |α> and |β>. Some mathematical as well as physical properties of such states are discussed. For instance, it has been shown that the cross products of two coherent vectors remain coherent again. They admit a resolution of the identity through positive definite measures on the complex plane. They represent packets similar to the true coherent states, in other words we would not expect to take spin squeezing in any of the field quadratures Lˆx, Lˆy and Lˆz. Depending on the particular choice of parameters in the above scenarios, they can be converted into the so-called Dicke states which minimize the uncertainty relations of each pair of the angular momentum components.

Keywords: vector (Cross-)products, minimum uncertainty, angular momentum, measurement, Dicke states

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Authors: Violina Angelova, Mariana Perifanova-Nemska, Krasimir Ivanov

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The aim of this research was to investigate the potential for the use of Ricinus communis L. (castor oil plant) to remediate metal-polluted sites. This study was performed in industrially polluted soils containing high concentrations of Zn, Pb and Cd, situated at different distances (0.3, 2.0 and 15.0 km) from the source of pollution - the Non-Ferrous Metal Works near Plovdiv, Bulgaria. On reaching commercial ripeness, the castor oil plants were gathered and the contents of heavy metals in their different parts – roots, stems, leaves and seeds, were determined after dry ashing. Physico-chemical characterization, total, DTPA extractable and water-soluble metals in rhizospheric soil samples were carried. Translocation factors (TFs) were also determined. The quantitative measurements were carried out with ICP. A soxhlet extraction was used for the extraction of the oil, using hexane as solvent. The oil was recovered by simple distillation of the solvent. The residual oil obtained was investigated for physicochemical parameters and fatty acid composition. Bioaccumulation factor and translocation factor values (BAF and TF > 1) were greater than one suggesting efficient accumulation in the shoot. The castor oil plant may be preferred as a good candidate for phytoremediation (phytoextraction). These results indicate that R. communis has good potential for removing Pb from contaminated soils attributed to its fast growth, high biomass, strong absorption and accumulation for Pb. The concentrations of heavy metals in the oil were low as seed coats accumulated the highest concentrations of Cd and Pb. In addition, the result of the fatty acid composition analysis confirms the oil to be of good quality and can be used for industrial purposes such as cosmetics, soaps and paint.

Keywords: castor bean, heavy metals, phytoremediation, polluted soils

Procedia PDF Downloads 241

Authors: Nora A. Guerrero, Adan Leon, María I. Sandoval, Romel Perez, Samuel Munoz

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The addition of solvents in cyclic steam stimulation is a technique that has shown an impact on the improved recovery of heavy oils. In this technique, it is possible to reduce the steam/oil ratio in the last stages of the process, at which time this ratio increases significantly. The mobility of improved crude oil increases due to the structural changes of its components, which at the same time reflected in the decrease in density and viscosity. In the present work, the effect of the variables such as temperature, time, and weight percentage of naphtha was evaluated, using a factorial design of experiments 23. From the results of analysis of variance (ANOVA) and Pareto diagram, it was possible to identify the effect on viscosity reduction. The experimental representation of the crude-vapor-naphtha interaction was carried out in a batch reactor on a Colombian heavy oil of 12.8° API and 3500 cP. The conditions of temperature, reaction time, and percentage of naphtha were 270-300 °C, 48-66 hours, and 3-9% by weight, respectively. The results showed a decrease in density with values in the range of 0.9542 to 0.9414 g/cm³, while the viscosity decrease was in the order of 55 to 70%. On the other hand, simulated distillation results, according to ASTM 7169, revealed significant conversions of the 315°C+ fraction. From the spectroscopic techniques of nuclear magnetic resonance NMR, infrared FTIR and UV-VIS visible ultraviolet, it was determined that the increase in the performance of the light fractions in the improved crude is due to the breakdown of alkyl chains. The methodology for cyclic steam injection with naphtha and laboratory-scale characterization can be considered as a practical tool in improved recovery processes.

Keywords: viscosity reduction, cyclic steam stimulation, factorial design, naphtha

Procedia PDF Downloads 175

Authors: Mballa Abanda Luc Aurelien Serge, Henda Gnakate Biba, Kuate Guemo Romaric, Akono Rufine Nicole, Zabotom Yaya Fadel Biba, Petfiang Sidonie, Bella Suzane Jenifer

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The main hypotheses proposed around the definition of the syllable and of music, of the common origin of music and language, should lead the reader to reflect on the cross-cutting questions raised by the debate on the notion of universals in linguistics and musicology. These are objects of controversy, and there lies its interest: the debate raises questions that are at the heart of theories on language. It is an inventive, original, and innovative research thesis. A contribution to the theoretical, musicological, ethno musicological, and linguistic conceptualization of languages, giving rise to the practice of interlocution between the social and cognitive sciences, the activities of artistic creation, and the question of modeling in the human sciences: mathematics, computer science, translation automation, and artificial intelligence. When you apply this theory to any text of a folksong of a world-tone language, you do not only piece together the exact melody, rhythm, and harmonies of that song as if you knew it in advance but also the exact speaking of this language. The author believes that the issue of the disappearance of tonal languages and their preservation has been structurally resolved, as well as one of the greatest cultural equations related to the composition and creation of tonal, polytonal, and random music. The experimentation confirming the theorization, I designed a semi-digital, semi-analog application that translates the tonal languages of Africa (about 2,100 languages) into blues, jazz, world music, polyphonic music, tonal and anatonal music, and deterministic and random music). To test this application, I use music reading and writing software that allows me to collect the data extracted from my mother tongue, which is already modeled in the musical staves saved in the ethnographic (semiotic) dictionary for automatic translation ( volume 2 of the book). The translation is done (from writing to writing, from writing to speech, and from writing to music). Mode of operation: you type a text on your computer, a structured song (chorus-verse), and you command the machine a melody of blues, jazz, and world music or variety, etc. The software runs, giving you the option to choose harmonies, and then you select your melody.

Keywords: language, music, sciences, quantum entenglement

Procedia PDF Downloads 77

Authors: Boukhatem Mohamed Nadjib, Ferhat Mohamed Amine

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Essential Oils (EO) produced by medicinal plants have been traditionally used for respiratory tract infections and are used nowadays as ethical medicines for colds. The aim of this study was to test the efficacy of the Algerian EGEO against some respiratory tract pathogens by disc diffusion and vapour diffusion methods at different concentrations. The chemical composition of the EGEO was analysed by Gas Chromatography-Mass Spectrometry. Fresh leaves of E. globulus on steam distillation yielded 0.96% (v/w) of essential oil whereas the analysis resulted in the identification of a total of 11 constituents, 1.8 cineole (85.8%), α-pinene (7.2%) and β-myrcene (1.5%) being the main components. By disc diffusion method, EGEO showed potent antimicrobial activity against Gram-positive more than Gram-negative bacteria. The Diameter of Inhibition Zone (DIZ) varied from 69 mm to 75 mm for Staphylococcus aureus and Bacillus subtilis (Gram +) and from 13 to 42 mm for Enterobacter sp and Escherichia coli (Gram-), respectively. However, the results obtained by both agar diffusion and vapour diffusion methods were different. Significantly higher antibacterial activity was observed in the vapour phase at lower concentrations. A. baumanii and Klebsiella pneumoniae were the most susceptible strains to the oil vapour with DIZ varied from 38 to 42 mm. Therefore, smaller doses of EO in the vapour phase can be inhibitory to pathogenic bacteria. Else, the DIZ increased with increase in the concentration of the oil. There is growing evidence that EGEO in the vapour phase are effective antibacterial systems and appears worthy to be considered for practical uses in the treatment or prevention of patients with respiratory tract infections or as air decontaminants in the hospital. The present study indicates that EGEO has considerable antimicrobial activity, deserving further investigation for clinical applications.

Keywords: eucalyptus globulus, essential oils, respiratory tract pathogens, antimicrobial activity, vapour phase

Procedia PDF Downloads 368