Search results for: quantum chemical studies

Authors: Nisha Deopa, A. S. Rao

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Lithium Lead Alumino Borate (LiPbAlB) glasses doped with different Dy3+ ions concentration were synthesized to investigate their viability in solid state lighting (SSL) technology by melt quenching techniques. From the absorption spectra, bonding parameters (ð) were investigated to study the nature of bonding between Dy3+ ions and its surrounding ligands. Judd-Ofelt (J-O) intensity parameters (Ω = 2, 4, 6), estimated from the experimental oscillator strengths (fex) of the absorption spectral features were used to evaluate the radiative parameters of different transition levels. From the decay curves, experimental lifetime (τex) were measured and coupled with the radiative lifetime to evaluate the quantum efficiency of the as-prepared glasses. As Dy3+ ions concentration increases, decay profile changes from exponential to non-exponential through energy transfer mechanism (ETM) in turn decreasing experimental lifetime. In order to investigate the nature of ETM, non-exponential decay curves were fitted to Inkuti–Hirayama (I-H) model which further confirms dipole-dipole interaction. Among all the emission transition, 4F9/2  6H15/2 transition (483 nm) is best suitable for lasing potentialities. By exciting titled glasses in n-UV to blue regions, CIE chromaticity coordinates and Correlated Color Temperature (CCT) were calculated to understand their capability in cool white light generation. From the evaluated radiative parameters, CIE co-ordinates, quantum efficiency and confocal images it was observed that glass B (0.5 mol%) is a potential candidate for developing w-LEDs and lasers.

Keywords: energy transfer, glasses, J-O parameters, photoluminescence

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Authors: S. Slimani, B. Djellouli

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Novel materials and innovative device structures has become necessary for the future of CMOS. High mobility materials like Ge is a very promising material due to its high mobility and is being considered to replace Si in the channel to achieve higher drive currents and switching speeds .Various approaches to circumvent the scaling limits to benchmark the performance of nanoscale MOSFETS with different channel materials, the optimized structure is simulated within nextnano in order to highlight the quantum effects on DG MOSFETs when Si is replaced by Ge and SiO2 is replaced by ZrO2 and HfO2as the gate dielectric. The results have shown that Ge MOSFET have the highest mobility and high permittivity oxides serve to maintain high drive current. The simulations show significant improvements compared with DGMOSFET using SiO2 gate dielectric and Si channel.

Keywords: high mobility, high-k, quantum effects, SOI-DGMOSFET

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Authors: Bunjirtluk Jintaridth

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Utilization of silicon for sustainable rice cultivation in acid sulfate soils was studied for 2 years. The study was conducted on Rungsit soils in Amphoe Tanyaburi, Pathumtani Province. The objectives of this study were to assess the effect of high quality organic fertilizer in combination with silicon and chemical fertilizer on rice yield, chemical soil properties after using soil amendments, and also to assess the economic return. A Randomized Complete Block Design (RCBD) with 10 treatments and 3 replications were employed. The treatments were as follows: 1) control 2) chemical fertilizer (recommended by Land Development Department, LDD 3) silicon 312 kg/ha 4) high quality organic fertilizer at 1875 kg/ha (the recommendation rate by LDD) 5) silicon 156 kg/ha in combination with high quality organic fertilizer 1875 kg/ha 6) silicon at the 312 kg/ha in combination with high quality organic fertilizer 1875 kg/ha 7) silicon 156 kg/ha in combination with chemical fertilizer 8) silicon at the 312 kg/ha in combination with chemical fertilizer 9) silicon 156 kg/ha in combination with ½ chemical fertilizer rate, and 10) silicon 312 kg/ha in combination with ½ chemical fertilizer rate. The results of 2 years indicated the treatment tended to increase soil pH (from 5.1 to 4.7-5.5), percentage of organic matter (from 2.43 to 2.54 - 2.94%); avail. P (from 7.5 to 7-21 mg kg-1 P; ext. K (from 616 to 451-572 mg kg-1 K), ext Ca (from 1962 to 2042.3-4339.7 mg kg-1 Ca); ext Mg (from 1586 to 808.7-900 mg kg-1 Mg); but decrease the ext. Al (from 2.56 to 0.89-2.54 cmol kg-1 Al. Two years average of rice yield, the highest yield was obtained from silicon 156 kg/ha application in combination with high quality organic fertilizer 300 kg/rai (3770 kg/ha), or using silicon at the 312 kg/ha combination with high quality organic fertilizer 300 kg/rai. (3,750 kg/ha). It was noted that chemical fertilizer application with 156 and 312 kg/ha silicon gave only 3,260 และ 3,133 kg/ha, respectively. On the other hand, half rate of chemical fertilizer with 156 and 312 kg/ha with silicon gave the yield of 2,934 และ 3,218 kg/ha, respectively. While high quality organic fertilizer only can produce 3,318 kg/ha as compare to rice yield of 2,812 kg/ha from control. It was noted that the highest economic return was obtained from chemical fertilizer treated plots (886 dollars/ha). Silicon application at the rate of 156 kg/ha in combination with high quality organic fertilizer 1875 kg/ha gave the economic return of 846 dollars/ha, while 312 kg/ha of silicon with chemical fertilizer gave the lowest economic return (697 dollars/ha).

Keywords: rice, high quality organic fertilizer, acid sulfate soil, silicon

Procedia PDF Downloads 142

Authors: Dharmana Pradeep, Chandan Kumar Patnaikuni, N. V. S. Venugopal

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Rice Husk Ash (RHA) is a green product contains carbon and also loaded with silica. For the development of durability and strength of any concrete, curing phenomenon shall be very important. In this communication, we reported the exposure of partial replacement of cement with RHA at different percentages of 0%, 5%, 7.5%, 10%, 12.5% and 15% by weight under sodium phosphate curing atmosphere. The mix is designed for M40 grade concrete with the proportions of 1:2.2:3.72. The tests conducted on concrete was a compressive strength, and the specimens were cured in normal water & exposed to the chemical solution for 7, 28 & 56 days. For chemical curing 0.5% & 1% concentrated sodium phosphates were used and were compared with normal concrete strength results. The strength of specimens of 1% sodium phosphate exposure showed that the compressive strength decreased with increase in RHA percentages.

Keywords: rice husk ash, compressive strength, sodium phosphate, curing

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Authors: Suleiman Bashir Adamu, Lawan Sani Taura

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We study the role of boundary conditions via -symmetric quantum mechanics, where denotes parity operator and denotes time reversal operator. Using the one-dimensional Schrödinger Hamiltonian for a free particle in an infinite square well, we introduce symmetric boundary conditions. We find solutions of the 1D Klein-Gordon equation for a free particle in an infinite square well with Hermitian boundary and symmetry boundary conditions, where in both cases the energy eigenvalues and eigenfunction, respectively, are obtained.

Keywords: Eigenvalues, Eigenfunction, Hamiltonian, Klein- Gordon equation, PT-symmetric quantum mechanics

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Authors: El Alia Boularas, H. Bekkar, H. Larachi, H. Rezk-kallah

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Introduction: Notwithstanding cosmetics are used in life every day, these products are not all innocuous and harmless, as they may contain ingredients responsible for allergic reactions and, possibly, for other health problems. Additionally, environmental pollution should be taken into account. Thus, it is time to investigate what is ‘hidden behind beauty’. Aims: 1.To investigate prevalence of 13 chemical ingredients in cosmetics being object of concern, which the Algerians use regularly. 2.To know the profile of questioned consumers and describe their opinion on cosmetics. Methods: The survey was carried out in year 2013 over a period of 3 months, among Algerian Internet users having an e-mail address or a Facebook account.The study investigated 13 chemical agents showing health and environmental problems, selected after analysis of the recent studies published on the subject, the lists of national and international regulatory references on chemical hazards, and querying the database Skin Deep presented by the Environmental Working Group. Results: 300 people distributed all over the Algerian territory participated in the survey, providing information about 731 cosmetics; 86% aged from 20 to 39 years, with a sex ratio=0,27. A percentage of 43% of the analyzed cosmetics contained at least one of the 13 toxic ingredients. The targeted ingredient that has been most frequently reported was ‘perfume’ followed by parabens and PEG.85% of the participants declared that cosmetics ‘can contain toxic substances’, 27% asserted that they verify regularly the list of ingredients when they buy cosmetics, 61% said that they try to avoid the toxic ingredients, among whom 24 % were more vigilant on the presence of parabens, 95% were in favour of the strengthening of the Algerian laws on cosmetics. Conclusion: The results of the survey provide the indication of a widespread presence of toxic chemical ingredients in personal care products that Algerians use daily.

Keywords: Algerians consumers, cosmetics, survey, toxic ingredients

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Authors: Guillaume Morin-Duponchelle, Ahmed Nait Chabane, Benoit Zerr, Pierre Schoesetters

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Industrial inspection can be achieved through robotic systems, allowing visual and chemical servoing. A popular scheme for visual servo-controlled robotic is the image-based servoing sys-tems. In this paper, an approach of visual and chemical servoing of a hexapod robot using a visual and chemical Jacobian matrix are proposed. The basic idea behind the visual Jacobian matrix is modeling the differential relationship between the camera system and the robotic control system to detect and track accurately points of interest in confined environments. This approach allows the robot to easily detect and navigates to the QR code or seeks a gas source localization using surge cast algorithm. To track the QR code target, a visual servoing based on Jacobian matrix is used. For chemical servoing, three gas sensors are embedded on the hexapod. A Jacobian matrix applied to the gas concentration measurements allows estimating the direction of the main gas source. The effectiveness of the proposed scheme is first demonstrated on simulation. Finally, a hexapod prototype is designed and built and the experimental validation of the approach is presented and discussed.

Keywords: chemical servoing, hexapod robot, Jacobian matrix, visual servoing, navigation

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Authors: Georgios Linardatos, Miltiadis Zamparas, Vlasoula Bekiari, Georgios Bokias, Georgios Hotos

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Hydrogels are three-dimensional, hydrophilic, polymeric networks composed of homopolymers or copolymers and are insoluble in water due to the presence of chemical or physical cross-links. When hydrogels come in contact with aqueous solutions, they can effectively sorb and retain the dissolved substances, depending on the nature of the monomeric units comprising the hydrogel. For this reason, hydrogels have been proposed in several studies as water purification agents. At the present work anionic hydrogels bearing negatively charged –COO- groups were prepared and investigated. These gels are based on sodium acrylate (ANa), either homopolymerized (poly(sodiumacrylate), PANa) or copolymerized (P(DMAM-co-ANa)) with N,N Dimethylacrylamide (DMAM). The hydrogels were used to extract some model organic dyes from water. It is found that cationic dyes are strongly sorbed and retained by the hydrogels, while sorption of anionic dyes was negligible. In all cases it was found that both maximum sorption capacity and equilibrium binding constant varied from one dye to the other depending on the chemical structure of the dye, the presence of functional chemical groups and the hydrophobic-hydrophilic balance. Finally, the nonionic hydrogel of the homopolymer poly(N,N-dimethylacrylamide), PDMAM, was also used for reasons of comparison.

Keywords: anionic organic hydrogels, sorption, organic dyes, water purification agents

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Authors: Mahsa Mafi

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Encapsulation of Micrococcus Luteus (M. Luteus) in polymeric composites has been employed for the bioremediation, sequestration of metals and for the biodegradation of chemical pollutants and toxic components in waste water. Polymer composites in the form of nonwovens of nanofibers, or core/shell particles can provide a bacterial friendly environment for transfer of nutrients and metabolisms, with the least leakage of bacteria. M. Luteus is encapsulated in a hydrophilic core of poly (vinyl alcohol), following by synthesis or coating of a proper shell as a support to maintain the chemical and mechanical strength. The biological activity of bacteria is confirmed by Live/Dead analysis and agar plate tests. SEM and TEM analysis were utilized for morphological studies of polymer composites. As a result of the successful encapsulation of the alive bacteria in polymers, longer storage time in their functional state were achieved.

Keywords: Polymer composites, Bacteria encapsulation, Bioremediation, Waste water treatment

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Authors: Tsige Reda

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Essential oil of Thymus vulgaris was extracted by means of hydro-distillation. This study was done to investigate the chemical composition, antibacterial and antioxidant activities. The chemical composition of the essential oils was determined using gas chromatography coupled to mass spectroscopy (GC-MS). Using disc diffusion assay the antibacterial activity was assessed on one Gram-positive bacteria and one Gram-negative bacteria. The percentage oil yield of the essential oil was found to be 0.97 ± 0.08% (w/w) with yellow color. The physicochemical constants of the oil were also noted. The phytochemical screening of the plant extract revealed the presence of tannins, saponins, phenol, flavonoids, terpenoids, steroids and alkaloids. A total of 18 chemical constituents were identified by Gas Chromatography-Mass Spectroscopy analysis representing 100% of the total essential oil of Thymus vulgaris, with thymol (31.977%), o-cymene (29.992%), and carvacrol (14.541%). Previous studies have revealed that the thymol, o-cymen and carvacrol components of Thymus vulgaris are responsible for their biological activities. Thymus vulgaris have been used traditionally to treat a wide variety of infections. Based on the extensive use and lack of scientific evidence, a study was embarked upon to determine its bioactivity. The essential oil of Thymus vulgaris leaves exhibited higher activity towards the Gram-positive bacteria (Staphylococcus aurous) than the Gram-negative bacteria (Escherichia coli) and also has good antioxidant activity, and can be used medicinal and therapeutic applications. This activity may be due to the high amount of thymol, o-cymen and carvacrol.

Keywords: hydro-distillation, Thymus vulgaris, essential oil composition, phytochemical screening, physicochemical constants, antioxidant activity, antibacterial activity

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Authors: Francesca Schiavello

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This work aims to create a hybrid algorithm, combining Quantum Approximate Optimization Algorithm (QAOA) with an Evolutionary Algorithm (EA) in the place of traditional gradient based optimization processes. QAOA’s were first introduced in 2014, where, at the time, their algorithm performed better than the traditional best known classical algorithm for Max-cut graphs. Whilst classical algorithms have improved since then and have returned to being faster and more efficient, this was a huge milestone for quantum computing, and their work is often used as a benchmarking tool and a foundational tool to explore variants of QAOA’s. This, alongside with other famous algorithms like Grover’s or Shor’s, highlights to the world the potential that quantum computing holds. It also presents the reality of a real quantum advantage where, if the hardware continues to improve, this could constitute a revolutionary era. Given that the hardware is not there yet, many scientists are working on the software side of things in the hopes of future progress. Some of the major limitations holding back quantum computing are the quality of qubits and the noisy interference they generate in creating solutions, the barren plateaus that effectively hinder the optimization search in the latent space, and the availability of number of qubits limiting the scale of the problem that can be solved. These three issues are intertwined and are part of the motivation for using EAs in this work. Firstly, EAs are not based on gradient or linear optimization methods for the search in the latent space, and because of their freedom from gradients, they should suffer less from barren plateaus. Secondly, given that this algorithm performs a search in the solution space through a population of solutions, it can also be parallelized to speed up the search and optimization problem. The evaluation of the cost function, like in many other algorithms, is notoriously slow, and the ability to parallelize it can drastically improve the competitiveness of QAOA’s with respect to purely classical algorithms. Thirdly, because of the nature and structure of EA’s, solutions can be carried forward in time, making them more robust to noise and uncertainty. Preliminary results show that the EA algorithm attached to QAOA can perform on par with the traditional QAOA with a Cobyla optimizer, which is a linear based method, and in some instances, it can even create a better Max-Cut. Whilst the final objective of the work is to create an algorithm that can consistently beat the original QAOA, or its variants, due to either speedups or quality of the solution, this initial result is promising and show the potential of EAs in this field. Further tests need to be performed on an array of different graphs with the parallelization aspect of the work commencing in October 2023 and tests on real hardware scheduled for early 2024.

Keywords: evolutionary algorithm, max cut, parallel simulation, quantum optimization

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Authors: Dmytro Zubov, Francesco Volponi

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In this paper, D-Wave quantum computing Ising model is used for the forecasting of positive extremes of daily mean air temperature. Forecast models are designed with two to five qubits, which represent 2-, 3-, 4-, and 5-day historical data respectively. Ising model’s real-valued weights and dimensionless coefficients are calculated using daily mean air temperatures from 119 places around the world, as well as sea level (Aburatsu, Japan). In comparison with current methods, this approach is better suited to predict heat wave values because it does not require the estimation of a probability distribution from scarce observations. Proposed forecast quantum computing algorithm is simulated based on traditional computer architecture and combinatorial optimization of Ising model parameters for the Ronald Reagan Washington National Airport dataset with 1-day lead-time on learning sample (1975-2010 yr). Analysis of the forecast accuracy (ratio of successful predictions to total number of predictions) on the validation sample (2011-2014 yr) shows that Ising model with three qubits has 100 % accuracy, which is quite significant as compared to other methods. However, number of identified heat waves is small (only one out of nineteen in this case). Other models with 2, 4, and 5 qubits have 20 %, 3.8 %, and 3.8 % accuracy respectively. Presented three-qubit forecast model is applied for prediction of heat waves at other five locations: Aurel Vlaicu, Romania – accuracy is 28.6 %; Bratislava, Slovakia – accuracy is 21.7 %; Brussels, Belgium – accuracy is 33.3 %; Sofia, Bulgaria – accuracy is 50 %; Akhisar, Turkey – accuracy is 21.4 %. These predictions are not ideal, but not zeros. They can be used independently or together with other predictions generated by different method(s). The loss of human life, as well as environmental, economic, and material damage, from extreme air temperatures could be reduced if some of heat waves are predicted. Even a small success rate implies a large socio-economic benefit.

Keywords: heat wave, D-wave, forecast, Ising model, quantum computing

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Authors: Sitrapee Changmuenwai, Sudaratana Wongweragiat

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It is important that a dry chemical fire extinguisher must be inspected for its readiness. For each inspection, the inspectors need to turn the fire extinguisher tank upside down to let the chemical inside the tank move and prevent solidification, which would make the tank not ready for usage when needed. Each tank weighs approximately 16 kg. The inspectors have to turn each tank upside down twice (2 minutes/round). They need to put the tanks over their shoulder close to their ear in order to hear the chemical flow inside the tank or use their hands to feel it. The survey and questionnaire 'The Questionnaire Know Body', which includes neck, left shoulder, upper and lower right arms suggest that all 12 security staffs have the same fatigues. The current dry chemical fire extinguisher inspection affects various ergonomic health problems. Rapid Entire Body Assessment (REBA) is used for evaluation of posture risks so that the working postures may be redesigned or corrected. The dry chemical fire extinguisher inspection equipment has been developed to reduce ergonomic health risks for the inspectors. A REBA analysis has been performed again, and the risk score has been decreased from 13 to 3. In addition, feedbacks from the first trial of the developed equipment show that there are demands to increase the installation in order to reduce the ergonomic health risks.

Keywords: dry chemical fire extinguisher inspection equipment, ergonomic, REBA, rapid entire body assessment

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Authors: Z. Bayat

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A quantitative structure–property relationship (QSPR) study was performed to develop models those relate the structures of 65 Kovats retention index (RI) of adamantane derivatives. Molecular descriptors derived solely from 3D structures of the molecular compounds. The usefulness of the quantum chemical descriptors, calculated at the level of the DFT theories using 6-311+G** basis set for QSAR study of adamantane derivatives was examined. The use of descriptors calculated only from molecular structure eliminates the need to experimental determination of properties for use in the correlation and allows for the estimation of RI for molecules not yet synthesized. The prediction results are in good agreement with the experimental value. A multi-parametric equation containing maximum Four descriptors at B3LYP/6-31+G** method with good statistical qualities (R2train=0.913, Ftrain=97.67, R2test=0.770, Ftest=3.21, Q2LOO=0.895, R2adj=0.904, Q2LGO=0.844) was obtained by Multiple Linear Regression using stepwise method.

Keywords: DFT, adamantane, QSAR, Kovat

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Authors: Hamid Merzouk, D. T. Talantikite, H. Haddad, Amel Tounsi

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ZnS is an important II-VI binary compound with large band-gap energy at room temperature. We present in this work preparation and characterization of ZnS and Cu doped ZnS thin films. The depositions are performed by a simple chemical bath deposition route. Structural properties are carried out by X-ray diffraction (XRD) and scanning electron microscopy (SEM). Optical transmittance is investigated by the UV-visible spectroscopy at room temperature.

Keywords: chemical, bath, method, Cu, doped, ZnS, thin, films

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Authors: Premrudee Promdet, Fan Cui, Gi Byoung Hwang, Ka Chuen To, Sanjayan Sathasivam, Claire J. Carmalt, Ivan P. Parkin

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A novel single-step fabrication of Cu nanoparticle embedded ZnO (Cu.ZnO) thin films was developed by aerosol-assisted chemical vapor deposition for stable and efficient hydrogen production in Photoelectrochemical (PEC) cell. In this approach, the Cu.ZnO nanoplate thin films were grown by using acetic acid to promote preferential growth and enhance surface active sites, where Cu nanoparticles can be formed under chemical deposition by reduction of Cu salt. Studies using photoluminescence spectroscopy indicate the enhanced photocatalytic performance is attributed to hot electron generated from SPR. The Cu metal in the composite material is functioning as a sensitizer to supply electrons to the semiconductor resulting in enhanced electron density for redox reaction. This work not only describes a way to obtain photoanodes with high photocatalytic activity but also suggests a low-cost route towards production of photocatalysts for hydrogen production. This work also supports a vital need to understand electron transfer between photoexcited semiconductor materials and metals, a requirement for tailoring the properties of semiconductor/metal composites.

Keywords: photocatalysis, photoelectrochemical cell (PEC), aerosol-assisted chemical vapor deposition (AACVD), surface plasmon resonance (SPR)

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Authors: Snezana Lazic, Zarko Gacevic, Mark Holmes, Ekaterina Chernysheva, Marcus Müller, Peter Veit, Frank Bertram, Juergen Christen, Yasuhiko Arakawa, Enrique Calleja

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The study reports how the pencil-like morphology of a homoepitaxially grown GaN nanowire can be exploited for the fabrication of a thin conformal InGaN nanoshell, hosting nonpolar, semipolar and polar single photon sources (SPSs). All three SPS types exhibit narrow emission lines (FWHM~0.35 - 2 meV) and high degrees of linear optical polarization (P > 70%) in the low-temperature micro-photoluminescence (µ-PL) experiments and are characterized by a pronounced antibunching in the photon correlation measurements (gcorrected(2)(0) < 0.3). The quantum-dot-like exciton localization centers induced by compositional fluctuations within the InGaN nanoshell are identified as the driving mechanism for the single photon emission. As confirmed by the low-temperature transmission electron microscopy combined with cathodoluminescence (TEM-CL) study, the crystal region (i.e. non-polar m-, semi-polar r- and polar c-facets) hosting the single photon emitters strongly affects their emission wavelength, which ranges from ultra-violet for the non-polar to visible for the polar SPSs. The photon emission lifetime is also found to be facet-dependent and varies from sub-nanosecond time scales for the non- and semi-polar SPSs to a few nanoseconds for the polar ones. These differences are mainly attributed to facet-dependent indium content and electric field distribution across the hosting InGaN nanoshell. The hereby reported pencil-like InGaN nanoshell is the first single nanostructure able to host all three types of single photon emitters and is thus a promising building block for tunable quantum light devices integrated into future photonic and optoelectronic circuits.

Keywords: GaN nanowire, InGaN nanoshell, linear polarization, nonpolar, semipolar, polar quantum dots, single-photon sources

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Authors: Vladimir Mantsevich, Natalya Maslova, Petr Arseyev

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We investigated the tunneling current peculiarities in the system of two coupled by means of the external field quantum dots (QDs) weakly connected to the electrodes in the presence of Coulomb correlations between localized electrons by means of Heisenberg equations for pseudo operators with constraint. Special role of multi-electronic states was demonstrated. Various single-electron levels location relative to the sample Fermi level and to the applied bias value in symmetric tunneling contact were investigated. Rabi frequency tuning results in the single-electron energy levels spacing. We revealed the appearance of negative tunneling conductivity and demonstrated multiple switching "on" and "off" of the tunneling current depending on the Coulomb correlations value, Rabi frequency amplitude and energy levels spacing. We proved that Coulomb correlations strongly influence the system behavior. We demonstrated the presence of multi-stability in the coupled QDs with Coulomb correlations when single value of the tunneling current amplitude corresponds to the two values of Rabi frequency in the case when both single-electron energy levels are located slightly above eV and are close to each other. This effect disappears when the single-electron energy levels spacing increases.

Keywords: Coulomb correlations, negative tunneling conductivity, quantum dots, rabi frequency

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Authors: Ryan Villafuerte Lansangan

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Assessing students’ understanding in the microscopic level of an abstract subject like chemistry poses a challenge to teachers. Literature reveals that the use of representations serves as an essential avenue of measuring the extent of understanding in the discipline as an alternative to traditional assessment methods. This undertaking explored the representational competence profile of high school students from the University of Santo Tomas High School in understanding selected chemical principles and correlate this with their academic profile in chemistry based on their performance in the academic achievement examination in chemistry administered by the Center for Education Measurement (CEM). The common misconceptions of the students on the selected chemistry principles based on their representations were taken into consideration as well as the students’ views regarding their understanding of the role of chemical representations in their learning. The students’ level of representation task instrument consisting of the main lessons in chemistry with a corresponding scoring guide was prepared and utilized in the study. The study revealed that most of the students under study are unanimously rated as Level 2 (symbolic level) in terms of their representational competence in understanding the selected chemical principles through the use of chemical representations. Alternative misrepresentations were most observed on the students’ representations on chemical bonding concepts while the concept of chemical equation appeared to be the most comprehensible topic in chemistry for the students. Data implies that teachers’ representations play an important role in helping the student understand the concept in a microscopic level. Results also showed that the academic achievement in the chemistry of the students based on the standardized CEM examination has a significant association with the students’ representational competence. In addition, the students’ responses on the students’ views in chemical representations questionnaire evidently showed a good understanding of what a chemical representation or a mental model is by drawing a negative response that these tools should be an exact replica. Moreover, the students confirmed a greater appreciation that chemical representations are explanatory tools.

Keywords: chemical representations, representational competence, academic profile in chemistry, secondary students

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Authors: K. M. Etmimi, A. A. Sghayer, A. M. Gsiea, A. M. Abutruma

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Relatively few chemical species can be incorporated into diamond during CVD growth, and until recently the uptake of oxygen was thought to be low perhaps as a consequence of a short surface residence time. Within the literature, there is speculation regarding spectroscopic evidence for O in diamond, but no direct evidence. For example, the N3 and OK1 EPR centres have been tentatively assigned models made up from complexes of substitutional N and substitutional oxygen. In this study, we report density-functional calculations regarding the stability, electronic structures, geometry and hyperfine interaction of substitutional oxygen in diamond and show that the C2v, S=1 configuration very slightly lower in energy than the other configurations (C3v, Td, and C2v with S=0). The electronic structure of O in diamond generally gives rise to two defect-related energy states in the band gap one a non-degenerate a1 state lying near the middle of the energy gap and the other a threefold-degenerate t2 state located close to the conduction band edges. The anti-bonding a1 and t2 states will be occupied by one to three electrons for O+, O and O− respectively.

Keywords: DFT, oxygen, diamond, hyperfine

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Authors: Y. Yulnafatmawita, H. Hermansah

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Topography is a factor affecting soil characteristics. Chemical characteristics of a soil is a factor determining the productivity of the land. A research was conducted in Bukit Sarasah Padang, an area receiving > 5000 mm rainfall annually. The purpose of this research was to determine the chemical characteristics of soils at sequence topography in hill-slope of Bukit Sarasah. Soils were sampled at 3 different altitudes in the research area from 315 m – 515 m asl with 100 m interval. At each location, soil samples were taken from two depths (0-20 cm and 30-50 cm) for soil chemical characteristics (pH, CEC, organic-C, N-total, C/N, Ca-, Mg-, K-, Na-, Al-, and H-exchangeable). Based on the data resulted, it was found that there was a tendency of decreasing soil organic matter (SOC) content by increasing location from 315 to 515 m asl as well as from the top 0-20 cm to 30-50 cm soil depth. The same tendency was also found for the CEC, pH, N-total, and C/N ratio of the soil. On the other hand, exchangeable-Al and -H tended to increase by increasing elevation in Bukit Sarasah. There was no significant difference found for the concentration of exchangeable cations among the elevations and between the depths. The soil chemical characteristics on the top 20 cm were generally better than those on 30-50 cm soil depth, however, different elevation did not gave significant difference of the concentration.

Keywords: soil chemical characteristics, soil depths, topo-sequence, wet tropical area

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Authors: B. R. Phanikumar, Sana Suri

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Expansive soils swell when they absorb water and shrink when water evaporates from them. Hence, lightly loaded civil engineering structures found in these soils are subjected to severe distress. Therefore, there is a need to ameliorate or improve these swelling soils through some innovative methods. This paper discusses chemical stabilisation of expansive soils, a technique in which chemical reagents such as lime and calcium chloride are added to expansive soils to reduce the volumetric changes occurring in expansive soils and also to improve their engineering behaviour.

Keywords: expansive soils, swelling, shrinkage, amelioration, lime, calcium chloride

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Authors: Arslan Usman, Abdul Sattar, Hamid Latif, Afshan Ashfaq, Muhammad Rafique, Martin Koch

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Two-dimensional materials have promising applications in optoelectronic and photonics; MoS₂ is the pioneer 2D material in the family of transition metal dichalcogenides. Its optical, optoelectronic, and structural properties are of practical importance along with its exciton dynamics. Exciton, along with exciton complexes, plays a vital role in realizing quantum devices. MoS₂ monolayers were synthesized using chemical vapour deposition (CVD) technique on SiO₂ and hBN substrates. Photoluminescence spectroscopy (PL) was used to identify the monolayer, which also reflects the substrate based peak broadening due to screening effects. In-plane and out of plane characteristic vibrational modes E¹₂g and A₁g, respectively, were detected in a different configuration on the substrate. The B-excitons and trions showed a dominant feature at low temperatures due to electron-phonon coupling effects, whereas their energies are separated by 100 meV.

Keywords: 2D materials, photoluminescence, AFM, excitons

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Authors: Amir Bahrami

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In the fields of chemical graph theory, molecular topology, and mathematical chemistry, a topological index or a descriptor index also known as a connectivity index is a type of a molecular descriptor that is calculated based on the molecular graph of a chemical compound. Topological indices are numerical parameters of a graph which characterize its topology and are usually graph invariant. Topological indices are used for example in the development of quantitative structure-activity relationships (QSARs) in which the biological activity or other properties of molecules are correlated with their chemical structure. In this paper some descriptor index (descriptor index) of single-walled carbon nanotubes, is determined.

Keywords: chemical graph theory, molecular topology, molecular descriptor, single-walled carbon nanotubes

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Authors: Maria Fontenele, Claude-Gilles Dussap, Vincent Dumouilla, Baptiste Boit

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Roquette Frères is a producer of plant-based ingredients that employs many processes to extract relevant molecules and often transforms them through chemical and physical processes to create desired ingredients with specific functionalities. In this context, Roquette encounters numerous multi-component complex systems in their processes, including fibers, proteins, and carbohydrates, in an aqueous environment. To develop, control, and optimize both new and old processes, Roquette aims to develop new in silico tools. Currently, Roquette uses process modelling tools which include specific thermodynamic models and is willing to develop computational methodologies such as molecular dynamics simulations to gain insights into the complex interactions in such complex media, and especially hydrogen bonding interactions. The issue at hand concerns aqueous mixtures of polyols with high dry matter content. The polyols mannitol and sorbitol molecules are diastereoisomers that have nearly identical chemical structures but very different physicochemical properties: for example, the solubility of sorbitol in water is 2.5 kg/kg of water, while mannitol has a solubility of 0.25 kg/kg of water at 25°C. Therefore, predicting liquid-solid equilibrium properties in this case requires sophisticated solution models that cannot be based solely on chemical group contributions, knowing that for mannitol and sorbitol, the chemical constitutive groups are the same. Recognizing the significance of solvation phenomena in polyols, the GePEB (Chemical Engineering, Applied Thermodynamics, and Biosystems) team at Institut Pascal has developed the COSMO-UCA model, which has the structural advantage of using quantum mechanics tools to predict formation and phase equilibrium properties. In this work, we use molecular dynamics simulations to elucidate the behavior of polyols in aqueous solution. Specifically, we employ simulations to compute essential metrics such as radial distribution functions and hydrogen bond autocorrelation functions. Our findings illuminate a fundamental contrast: sorbitol and mannitol exhibit disparate hydrogen bond lifetimes within aqueous environments. This observation serves as a cornerstone in elucidating the divergent physicochemical properties inherent to each compound, shedding light on the nuanced interplay between their molecular structures and water interactions. We also present a methodology to predict the physicochemical properties of complex solutions, taking as sole input the three-dimensional structure of the molecules in the medium. Finally, by developing knowledge models, we represent some physicochemical properties of aqueous solutions of sorbitol and mannitol.

Keywords: COSMO models, hydrogen bond, molecular dynamics, thermodynamics

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Authors: Hamid Merzouk, Dajhida Talantikite, Amel Tounsi

Abstract:

Thin films of ZnS have been deposited by chemical route into acidic medium. The deposition time fixed at 5 hours, and the bath temperature varied from 80° C to 95°C with an interval of 5°C. The X-ray diffraction (XRD), UV/ visible spectrophotometry, Fourier Transform Infrared spectroscopy (FTIR) have been used to study the effect of temperature on the structural and optical properties of ZnS thin films. The XRD spectrum of the ZnS layer obtained shows an increase of peaks intensity of ZnS with increasing bath temperature. The study of optical properties exhibit good transmittance (60–80% in the visible region), and the band gap energy of the ZnS thin film decrease from 3.71 eV to 3.64 eV while the refractive index (n) increase with increasing temperature bath. The FTIR analyze confirm our studies and show characteristics bands of vibration of Zn-S.

Keywords: ZnS thin films, XRD spectra, optical gap, XRD

Procedia PDF Downloads 135

Authors: O. Benturki, A. Benturki

Abstract:

Activated carbon was prepared from Jujube seeds by chemical activation with potassium hydroxide (KOH), followed by pyrolysis at 800°C. Batch studies were conducted for kinetic, thermodynamic and equilibrium studies on the adsorption of phenol (P) and 2-4 dichlorophenol (2-4 DCP) from aqueous solution, than the adsorption capacities followed the order of 2-4 dichlorophenol > phenol. The operating variables studied were initial phenols concentration, contact time, temperature and solution pH. Results show that the pH value of 7 is favorable for the adsorption of phenols. The sorption data have been analyzed using Langmuir and Freundlich isotherms. The isotherm data followed Langmuir Model. The adsorption processes conformed to the pseudo-second-order rate kinetics. Thermodynamic parameters such as enthalpy, entropy and Gibb’s free energy changes were also calculated and it was found that the sorption of phenols by Jujuba seeds activated carbon was a spontaneous process The maximum adsorption efficiency of phenol and 2-4 dichlorophenol was 142.85 mg.g−1 and 250 mg.g−1, respectively.

Keywords: activated carbon, adsorption, isotherms, Jujuba seeds, phenols, langmuir

Procedia PDF Downloads 290

Authors: Mohd Moiz Khan, S. M. Mahajani, G. N. Jadhav

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Waste foundry sand (total clay content 15%) contains toxic heavy metals and particulate matter which make dumping of waste sand an environmental and health hazard. Disposal of waste foundry sand (WFS) remains one of the substantial challenges faced by Indian foundries nowadays. To cope up with this issue, the chemical method was used to reclaim WFS. A stirrer tank reactor was used for chemical reclamation. Experiments were performed to reduce the total clay content from 15% to as low as 0.9% in chemical reclamation. This method, although found to be effective for WFS reclamation, it may face a challenge due to the possibly high operating cost. Reclaimed sand was found to be satisfactory in terms of sand qualities such as total clay (0.9%), active clay (0.3%), acid demand value (ADV) (2.6%), loss on igniting (LOI) (3 %), grain fineness number (GFN) (56), and compressive strength (60 kPa). The experimental data generated on chemical reactor under different conditions is further used to optimize the design and operating parameters (rotation speed, sand to acidic solution ratio, acid concentration, temperature and time) for the best performance. The use of reclaimed sand within the foundry would improve the economics and efficiency of the process and reduce environmental concerns.

Keywords: chemical reclamation, clay content, environmental concerns, recycle, waste foundry sand

Procedia PDF Downloads 126

Authors: Maryam Shayan

Abstract:

Programming frameworks have been utilized as a part of chemical industry process safety operation and configuration to enhance its effectiveness. This paper gives a brief survey and investigation of the best in class and effects of programming frameworks in process security. A study was completed by talking staff accountable for procedure wellbeing practices in the Iranian chemical process industry and diving into writing of innovation for procedure security. This article investigates the useful and operational attributes of programming frameworks for security and endeavors to sort the product as indicated by its level of effect in the administration chain of importance. The study adds to better comprehension of the parts of Information Communication Technology in procedure security, the future patterns and conceivable gaps for innovative work.

Keywords: programming frameworks, chemical industry process, process security, administration chain, information communication technology

Procedia PDF Downloads 355

Authors: Sirirat Jangkorn, Pornsawai Praipipat

Abstract:

Sugarcane bagasse ash of sugar factories is solid wastes that the richest source of silica. The alkali fusion method, quartz particles in material can be dissolved and they can be used as the silicon source for synthesizing silica-based materials such as zeolites. Zeolites have many advantages such as catalyst to improve the chemical reactions and they can also remove heavy metals in the water including lead. Therefore, this study attempts to synthesize zeolites from the sugarcane bagasse ash, investigate their structure characterizations and chemical components to confirm the happening of zeolites, and examine their lead removal efficiency through the batch test studies. In this study, the sugarcane bagasse ash was chosen as the silicon source to synthesize zeolites, X-ray diffraction (XRD) and X-ray fluorescence spectrometry (XRF) were used to verify the zeolite pattern structures and element compositions, respectively. The batch test studies in dose (0.05, 0.1, 0.15 g.), contact time (1, 2, 3), and pH (3, 5, 7) were used to investigate the lead removal efficiency by the synthesized zeolite. XRD analysis result showed the crystalline phase of zeolite pattern, and XRF result showed the main element compositions of the synthesized zeolite that were SiO₂ (50%) and Al₂O₃ (30%). The batch test results showed the best optimum conditions of the synthesized zeolite for lead removal were 0.1 g, 2 hrs., and 5 of dose, contact time, and pH, respectively. As a result, this study can conclude that the zeolites can synthesize from the sugarcane bagasse ash and they can remove lead in the water.

Keywords: sugarcane bagasse ash, solid wastes, zeolite, lead

Procedia PDF Downloads 129