Search results for: computational chemistry

Authors: Ranjit Biswas

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The existing subject Algebra is incomplete to support mathematical computations being done by scientists of all areas: Mathematics, Physics, Statistics, Chemistry, Space Science, Cosmology etc. even starting from the era of great Einstein. A huge hidden gap in the subject ‘Algebra’ is unearthed. All the scientists today, including mathematicians, physicists, chemists, statisticians, cosmologists, space scientists, and economists, even starting from the great Einstein, are lucky that they got results without facing any contradictions or without facing computational errors. Most surprising is that the results of all scientists, including Nobel Prize winners, were proved by them by doing experiments too. But in this paper, it is rigorously justified that they all are lucky. An algebraist can define an infinite number of new algebraic structures. The objective of the work in this paper is not just for the sake of defining a distinct algebraic structure, but to recognize and identify a major gap of the subject ‘Algebra’ lying hidden so far in the existing vast literature of it. The objective of this work is to fix the unearthed gap. Consequently, a different algebraic structure called ‘Region’ has been introduced, and its properties are studied.

Keywords: region, ROR, RORR, region algebra

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Authors: Worrapol Koranuntachai, Tonkid Chantrasmi, Udomkiat Nontakaew

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Medical latex gloves are made from the latex compound in production lines. Latex dipping is considered one of the most important processes that directly affect the final product quality. In a continuous production line, a chain conveyor carries the formers through the process and partially submerges them into an open channel flow in a latex dipping tank. In general, the conveyor speed is determined by the desired production capacity, and the latex-dipping tank can then be designed accordingly. It is important to understand the flow behavior in the dipping tank in order to achieve high quality in the process. In this work, Computational Fluid Dynamics (CFD) was used to simulate the flow past an array of formers in a simplified latex dipping process. The computational results showed both the flow structure and the vortex generation between two formers. The maximum shear stress over the surface of the formers was used as the quality metric of the latex-dipping process when adjusting operation parameters.

Keywords: medical latex gloves, latex dipping, dipping tank, computational fluid dynamics

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Authors: Opeyemi Fadipe, Seong Lee, Guangming Chen, Steve Efe

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In comparison to conventional combustion technologies, fluidized bed combustion has several advantages, such as superior heat transfer characteristics due to homogeneous particle mixing, lower temperature needs, nearly isothermal process conditions, and the ability to operate continuously. Computational fluid dynamics (CFD) can help anticipate the intricate combustion process and the hydrodynamics of a fluidized bed thoroughly by using CFD techniques. Bubbling Fluidized bed was model using the Eulerian-Eulerian model, including the kinetic theory of the flow. The model was validated by comparing it with other simulation of the fluidized bed. The effects of operational gas velocity, volume fraction, and feed rate were also investigated numerically. A higher gas velocity and feed rate cause an increase in fluidization of the bed.

Keywords: fluidized bed, operational gas velocity, volume fraction, computational fluid dynamics

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Authors: Ibrahim Elnour Abdelrahman Eltayeb

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Computational modelling is a method used to investigate joint forces during a movement. It can get high accuracy in the joint forces via subject-specific models. However, the construction of subject-specific models remains time-consuming and expensive. The purpose of this paper was to identify what alterations we can make to generic computational models to get a better estimation of the joint forces. It appraised the impact of these alterations on the accuracy of the estimated joint forces. It found different strategies of alterations: joint model, muscle model, and an optimisation problem. All these alterations affected joint contact force accuracy, so showing the potential for improving the model predictions without involving costly and time-consuming medical images.

Keywords: joint force, joint model, optimisation problem, validation

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Authors: E. Oke, A. O. Ladokun, J. O. Daramola, O. M. Onagbesan

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There has been a growing interest on the effects of access to pasture on poultry health status. However, there is a paucity of data on the relative benefits of grass and legume pastures. An experiment was conducted to determine the effects of rearing systems {deep litter system (DL), deep litter with access to legumes (LP) or grass (GP) pastures} haematology and serum chemistry of ISA Brown layers. The study involved the use of two hundred and forty 12 weeks old pullets. The birds were reared until 60 weeks of age. Eighty birds were assigned to each treatment; each treatment had four replicates of 20 birds each. Blood samples (2.5 ml) were collected from the wing vein of two birds per replicate and serum chemistry and haematological parameters were determined. The results showed that there were no significant differences between treatments in all the parameters considered at 18 weeks of age. At 24 weeks old, the percentage of heterophyl (HET) in DL and LP were similar but higher than that of GP. The ratio of H:L was higher (P<0.05) in DL than those of LP and GP while LP and GP were comparable. At week 38 of age, the percentage of PCV in the birds in LP and GP were similar but the birds in DL had significantly lower level than that of GP. In the early production phase, serum total protein of the birds in LP was similar to that of GP but higher (P<0.05) than that of DL. At the peak production phase (week 38), the total protein in GP and DL were similar but significantly lower than that of LP. The albumin level in LP was greater (P<0.05) than GP but similar to that of DL. In the late production phase, the total protein in LP was significantly higher than that of DL but similar to that of GP. It was concluded that rearing chickens in either grass or legume pasture did not have deleterious effects on the health of laying chickens but improved some parameters including blood protein and HET/lymphocyte.

Keywords: rearing systems, stylosanthes, cynodon serum chemistry, haematology, hen

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Authors: Hossein Shokouhmand, Masoomeh Shadab, Rohallah Torabi

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Turbulent flow inside the seal chamber of a pump operating at nearly high Reynolds number is investigated. A comparison of a 3-D computational model for flow and thermal analysis of a mechanical seal with experimental thermal results is presented. The computational model adequately predicts the flow field in the seal chamber and thermal characteristics with the rotating and stationary rings and the twister flow around the seal parts by solving N-S and energy equations in ANSYS-CFX software. The Reynolds stress model (RSM) is applied as a turbulence model for this purpose. Experimental work is discussed which quantifies the temperature of five different points of the working fluid in chamber, mass flow at inlet and the fluid pressure at inlet and outlet. Experimental measurements are combined with computational modeling to obtain local and average heat transfer characteristics. Numerical results of three cases including different flush rates are reported.

Keywords: mechanical seal, CFD_CFX, reynolds stress model, flow field, heat transfer analysis, stream line, heat transfer coefficient, heat flux, nusselt

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Authors: Lam Pham, Peter Hubber, Russell Tytler

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Students’ conceptual understandings of chemistry concepts/phenomena involve capability to coordinate across the three levels of Johnston’s triangle model. This triplet model is based on reasoning about chemical phenomena across macro, sub-micro and symbolic levels. In chemistry education, there is a need for further examining inquiry-based approaches that enhance students’ conceptual learning and problem solving skills. This research adopted a directed inquiry pedagogy based on students constructing and coordinating representations, to investigate senior school students’ capabilities to flexibly move across Johnston’ levels when learning dilution and molar concentration concepts. The participants comprise 50 grade 11 and 20 grade 10 students and 4 chemistry teachers who were selected from 4 secondary schools located in metropolitan Melbourne, Victoria. This research into classroom practices used ethnographic methodology, involved teachers working collaboratively with the research team to develop representational activities and lesson sequences in the instruction of a unit on solution chemistry. The representational activities included challenges (Representational Challenges-RCs) that used ‘representational tools’ to assist students to move across Johnson’s three levels for dilution phenomena. In this report, the ‘representational tool’ called ‘cross and portion’ model was developed and used in teaching and learning the molar concentration concept. Students’ conceptual understanding and problem solving skills when learning with this model are analysed through group case studies of year 10 and 11 chemistry students. In learning dilution concepts, students in both group case studies actively conducted a practical experiment, used their own language and visualisation skills to represent dilution phenomena at macroscopic level (RC1). At the sub-microscopic level, students generated and negotiated representations of the chemical interactions between solute and solvent underpinning the dilution process. At the symbolic level, students demonstrated their understandings about dilution concepts by drawing chemical structures and performing mathematical calculations. When learning molar concentration with a ‘cross and portion’ model (RC2), students coordinated across visual and symbolic representational forms and Johnson’s levels to construct representations. The analysis showed that in RC1, Year 10 students needed more ‘scaffolding’ in inducing to representations to explicit the form and function of sub-microscopic representations. In RC2, Year 11 students showed clarity in using visual representations (drawings) to link to mathematics to solve representational challenges about molar concentration. In contrast, year 10 students struggled to get match up the two systems, symbolic system of mole per litre (‘cross and portion’) and visual representation (drawing). These conceptual problems do not lie in the students’ mathematical calculation capability but rather in students’ capability to align visual representations with the symbolic mathematical formulations. This research also found that students in both group case studies were able to coordinate representations when probed about the use of ‘cross and portion’ model (in RC2) to demonstrate molar concentration of diluted solutions (in RC1). Students mostly succeeded in constructing ‘cross and portion’ models to represent the reduction of molar concentration of the concentration gradients. In conclusion, this research demonstrated how the strategic introduction and coordination of chemical representations across modes and across the macro, sub-micro and symbolic levels, supported student reasoning and problem solving in chemistry.

Keywords: cross and portion, dilution, Johnston's triangle, molar concentration, representations

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Authors: Mohammad Salehi, Mohammad Erfan Doraki

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In this paper, airflow analysis inside a desktop computer case is performed by simulating computational fluid dynamics. The purpose is to investigate the cooling process of the central processing unit (CPU) with thermal capacities of 80 and 130 watts. The airflow inside the computer enclosure, selected from the microATX model, consists of the main components of heat production such as CPU, hard disk drive, CD drive, floppy drive, memory card and power supply unit; According to the amount of thermal power produced by the CPU with 80 and 130 watts of power, two different geometries have been used for a direct and radial heat sink. First, the independence of the computational mesh and the validation of the solution were performed, and after ensuring the correctness of the numerical solution, the results of the solution were analyzed. The simulation results showed that changes in CPU temperature and other components linearly increased with increasing CPU heat output. Also, the ambient air temperature has a significant effect on the maximum processor temperature.

Keywords: computational fluid dynamics, CPU cooling, computer case simulation, heat sink

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Authors: Brahim Dennai, Abdelhak Bentaleb, Rachid Khelfaoui, Asma Abdenbi

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The diffusion flux given by the Fick’s law characterizethe mixing rate. A passive mixing strategy is proposed to enhance mixing of two fluids through perturbed jet low. A numerical study of passive mixers has been presented. This paper is focused on the modeling of a micro-injection systems composed of passive amplifier without mechanical part. The micro-system modeling is based on geometrical oscillators form. An asymmetric micro-oscillator design based on a monostable fluidic amplifier is proposed. The characteristic size of the channels is generally about a few hundred of microns. The numerical results indicate that the mixing performance can be as high as 99 % within a typical mixing chamber of 0.20 mm diameter inlet and 2.0 mm distance of nozzle - spliter. In addition, the results confirm that self-rotation in the circular mixer significantly enhances the mixing performance. The novel micro mixing method presented in this study provides a simple solution to mixing problems in microsystem for application in chemistry.

Keywords: micro oscillator, modeling, micro mixture, diffusion, size effect, chemical equation

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Authors: Mohammad Reza Akhavan Khaleghi

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This paper shows changes done to the Reduced Finite Element Method (RFEM) that its result will be the most powerful numerical method that has been proposed so far (some forms of this method are so powerful that they can approximate the most complex equations simply Laplace equation!). Finite Element Method (FEM) is a powerful numerical method that has been used successfully for the solution of the existing problems in various scientific and engineering fields such as its application in CFD. Many algorithms have been expressed based on FEM, but none have been used in popular CFD software. In this section, full monopoly is according to Finite Volume Method (FVM) due to better efficiency and adaptability with the physics of problems in comparison with FEM. It doesn't seem that FEM could compete with FVM unless it was fundamentally changed. This paper shows those changes and its result will be a powerful method that has much better performance in all subjects in comparison with FVM and another computational method. This method is not to compete with the finite volume method but to replace it.

Keywords: reduced finite element method, new computational package, new finite element formulation, new higher-order form, new isogeometric analysis

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Authors: Sundaram Arulmozhiraja, Kanade Shimizu, Yuta Yamamoto, Satoshi Ichikawa, Maenaka Katsumi, Hiroaki Tokiwa

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Drug discovery is shifting from small molecule based drugs targeting local active site to middle molecules (MM) targeting large, flat, and groove-shaped binding sites, for example, protein-protein interface because at least half of all targets assumed to be involved in human disease have been classified as “difficult to drug” with traditional small molecules. Hence, MMs such as peptides, natural products, glycans, nucleic acids with various high potent bioactivities become important targets for drug discovery programs in the recent years as they could be used for ‘undruggable” intracellular targets. Cell membrane permeability is one of the key properties of pharmacodynamically active MM drug compounds and so evaluating this property for the potential MMs is crucial. Computational prediction for cell membrane permeability of molecules is very challenging; however, recent advancement in the molecular dynamics simulations help to solve this issue partially. It is expected that MMs with high membrane permeability will enable drug discovery research to expand its borders towards intracellular targets. Further to understand the chemistry behind the permeability of MMs, it is necessary to investigate their conformational changes during the permeation through membrane and for that their interactions with the membrane field should be studied reliably because these interactions involve various non-bonding interactions such as hydrogen bonding, -stacking, charge-transfer, polarization dispersion, and non-classical weak hydrogen bonding. Therefore, parameters-based classical mechanics calculations are hardly sufficient to investigate these interactions rather, quantum mechanical (QM) calculations are essential. Fragment molecular orbital (FMO) method could be used for such purpose as it performs ab initio QM calculations by dividing the system into fragments. The present work is aimed to study the cell permeability of middle molecules using molecular dynamics simulations and FMO-QM calculations. For this purpose, a natural compound syringolin and its analogues were considered in this study. Molecular simulations were performed using NAMD and Gromacs programs with CHARMM force field. FMO calculations were performed using the PAICS program at the correlated Resolution-of-Identity second-order Moller Plesset (RI-MP2) level with the cc-pVDZ basis set. The simulations clearly show that while syringolin could not permeate the membrane, its selected analogues go through the medium in nano second scale. These correlates well with the existing experimental evidences that these syringolin analogues are membrane-permeable compounds. Further analyses indicate that intramolecular -stacking interactions in the syringolin analogues influenced their permeability positively. These intramolecular interactions reduce the polarity of these analogues so that they could permeate the lipophilic cell membrane. Conclusively, the cell membrane permeability of various middle molecules with potent bioactivities is efficiently studied using molecular dynamics simulations. Insight of this behavior is thoroughly investigated using FMO-QM calculations. Results obtained in the present study indicate that non-bonding intramolecular interactions such as hydrogen-bonding and -stacking along with the conformational flexibility of MMs are essential for amicable membrane permeation. These results are interesting and are nice example for this theoretical calculation approach that could be used to study the permeability of other middle molecules. This work was supported by Japan Agency for Medical Research and Development (AMED) under Grant Number 18ae0101047.

Keywords: fragment molecular orbital theory, membrane permeability, middle molecules, molecular dynamics simulation

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Authors: Sarka Langer, Despoina Teli, Blanka Cabovska, Jan-Olof Dalenbäck, Lars Ekberg, Gabriel Bekö, Pawel Wargocki, Natalia Giraldo Vasquez

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The aim of the study was to investigate the impact of various ventilation systems on indoor climate, air pollution, chemistry, and perception. Measurements of thermal environment and indoor air quality were performed in 45 primary school classrooms in Gothenburg, Sweden. The classrooms were grouped into three categories according to their ventilation system: category A) natural or exhaust ventilation or automated window opening; category B) balanced mechanical ventilation systems with constant air volume (CAV); and category C) balanced mechanical ventilation systems with variable air volume (VAV). A questionnaire survey about indoor air quality, perception of temperature, odour, noise and light, and sensation of well-being, alertness focus, etc., was distributed among the 10-12 years old children attending the classrooms. The results (medians) showed statistically significant differences between ventilation category A and categories B and C, but not between categories B and C in air change rates, median concentrations of carbon dioxide, individual volatile organic compounds formaldehyde and isoprene, in-door-to-outdoor ozone ratios and products of ozonolysis of squalene, a constituent of human skin oils, 6-methyl-5-hepten-2-one and decanal. Median ozone concentration, ozone loss -a difference between outdoor and indoor ozone concentrations- were different only between categories A and C. Median concentration of total VOCs and a perception index based on survey responses on perceptions and sensations indoors were not significantly different. In conclusion, ventilation systems have an impact on air change rates, indoor air quality, and chemistry, but the Swedish primary school children’s perception did not differ with the ventilation systems of the classrooms.

Keywords: indoor air pollutants, indoor climate, indoor chemistry, air change rate, perception

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Authors: Randy Price, Harbir Antil, Rainald Löhner, Fumiya Togashi

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Chemically reacting flows are common in engineering applications such as hypersonic flow, combustion, explosions, manufacturing process, and environmental assessments. The number of reactions in combustion simulations can exceed 100, making a large number of flow and combustion problems beyond the capabilities of current supercomputers. Motivated by this, deep neural networks (DNNs) will be introduced with the goal of eventually replacing the existing chemistry software packages with DNNs. The DNNs used in this paper are motivated by the Residual Neural Network (ResNet) architecture. In the continuum limit, ResNets become an optimization problem constrained by an ODE. Such a feature allows the use of ODE control techniques to enhance the DNNs. In this work, DNNs are constructed, which update the species un at the nᵗʰ timestep to uⁿ⁺¹ at the n+1ᵗʰ timestep. Parallel DNNs are trained for each species, taking in uⁿ as input and outputting one component of uⁿ⁺¹. These DNNs are applied to multiple species and reactions common in chemically reacting flows such as H₂-O₂ reactions. Experimental results show that the DNNs are able to accurately replicate the dynamics in various situations and in the presence of errors.

Keywords: chemical reacting flows, computational fluid dynamics, ODEs, residual neural networks, ResNets

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Authors: Agnieszka S. Dzielendziak, Lindsay-Marie Armstrong, Matthew E. Potter, Robert Raja, Pier J. A. Sazio

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Reducing carbon dioxide, CO₂, is one of the greatest global challenges. Conversion of CO₂ for utilisation across synthetic fuel, pharmaceutical, and agrochemical industries offers a promising option, yet requires significant research to understanding the complex multiscale processes involved. To experimentally understand and optimize such processes at that catalytic sites and exploring the impact of the process at reactor scale, is too expensive. Computational methods offer significant insight and flexibility but require a more detailed multi-scale approach which is a significant challenge in itself. This work introduces a computational approach which incorporates detailed catalytic models, taken from experimental investigations, into a larger-scale computational flow dynamics framework. The reactor-scale species transport approach is modified near the catalytic walls to determine the influence of catalytic clustering regions. This coupling approach enables more accurate modelling of velocity, pressures, temperatures, species concentrations and near-wall surface characteristics which will ultimately enable the impact of overall reactor design on chemical conversion performance.

Keywords: catalysis, CCU, CO₂, multi-scale model

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Authors: Yoon Kyung Song, Seung Won Han, Sang Hyun Hwang, Do Hoon Lee

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Laboratory tests is a significant part for the diagnosis, prognosis, treatment of diseases. Blood collection is a simple process, but can be a potential cause of pre-analytical errors. Vacuum blood collection tubes used to collect and store the blood specimens is necessary for accurate test results. The purpose of this study was to validate Improve serum separator tube(SST) (Guanzhou Improve Medical Instruments Co., Ltd, China) for routine clinical chemistry laboratory testing. Blood specimens were collected from 100 volunteers in three different serum vacuum tubes (Greiner SST , Becton Dickinson SST , Improve SST). The specimens were evaluated for 16 routine chemistry tests using TBA-200FR NEO (Toshiba Medical Co. JAPAN). The results were statistically analyzed by paired t-test and Bland-Altman plot. For stability test, the initial results for each tube were compared with results of 72 hours preserved specimens. Their clinical availability was evaluated by biological Variation of Ricos data bank. Paired t-test analysis revealed that AST, ALT, K, Cl showed statistically same results but calcium (CA), phosphorus(PHOS), glucose(GLU), BUN, uric acid(UA), cholesterol(CHOL), total protein(TP), albumin(ALB), total bilirubin(TB), ALP, creatinine(CRE), sodium(NA) were different(P < 0.05) between Improve SST and Greiner SST. Also, CA, PHOS, TP, TB, AST, ALT, NA, K, Cl showed statistically the same results but GLU, BUN, UA, CHOL, ALB, ALP, CRE were different between Improve SST and Becton Dickinson SST. All statistically different cases were clinically acceptable by biological Variation of Ricos data bank. Improve SST tubes showed satisfactory results compared with Greiner SST and Becton Dickinson SST. We concluded that the tubes are acceptable for routine clinical chemistry laboratory testing.

Keywords: blood collection, Guanzhou Improve, SST, vacuum tube

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Authors: Shreya Thusoo, Karan Modi, Ankit Kumar Jha, Rajesh Kumar

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Since the evolution of computational tools and simulation software, there has been considerable increase in research on Soil Structure Interaction (SSI) to decrease the computational time and increase accuracy in the results. To aid the designer with a proper understanding of the response of structure in different soil types, the presented paper compares the deformation, shear stress, acceleration and other parameters of multi-storey building for a specific input ground motion using Response-spectrum Analysis (RSA) method. The response of all the models of different heights have been compared in different soil types. Finite Element Simulation software, ANSYS, has been used for all the computational purposes. Overall, higher response is observed with SSI, while it increases with decreasing stiffness of soil.

Keywords: soil-structure interaction, response spectrum, analysis, finite element method, multi-storey buildings

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Authors: Tomoaki Hashimoto

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Model predictive control is a kind of optimal feedback control in which control performance over a finite future is optimized with a performance index that has a moving initial time and a moving terminal time. This paper examines the stability of model predictive control for linear discrete-time systems with additive stochastic disturbances. A sufficient condition for the stability of the closed-loop system with model predictive control is derived by means of a linear matrix inequality. The objective of this paper is to show the results of computational simulations in order to verify the validity of the obtained stability condition.

Keywords: computational simulations, optimal control, predictive control, stochastic systems, discrete-time systems

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Authors: Hosia T. Pule, Julius T. Tjelele, Michelle J. Tedder, Dawood Hattas

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Acceptability of plant material to herbivores is influenced by, among other factors; nutrients, plant secondary metabolites and growth stage of the plants. However, the effect of these factors on Seriphium plumosum L. acceptability to livestock is still not clearly understood, despite its importance in managing its encroachment in grassland communities. The study used 2 x 2 x 2 factorial analysis of variance to investigate the effect of season (wet and dry), fire, slope position (top and bottom) and their interaction on Seriphium plumosum chemistry. We tested the hypothesis that S. plumosum chemistry varies temporally, spatially and pre- and post-fire treatment. Seriphium plumosum edible material was collected during the wet and dry season from burned and unburned areas on both top and bottom slopes before being analysed for protein (CP) content, neutral detergent fibre (NDF), total phenolics (TP) and condensed tannins (CT). Season had a significant effect on S. plumosum protein content, neutral detergent fibre, total phenolics and condensed tannins. Fire had a significant effect on CP. Interaction of season x fire had a significant effect on NDF and CP (p < 0.05). Seriphium plumosum in the wet season (6.69% ± 0.20 (SE)) had significantly higher CP than in the dry season (5.22% ± 0.13). NDF was significantly higher (58.01% ± 0.41) in the dry season than in the wet season (53.17% ± 0.34), while TP were significantly higher in the dry season (14.44 mg/gDw ± 1.03) than in the wet season (11.08 mg/gDw ± 1.07). CT in the wet season were significantly higher (1.56 mg/gDw ± 0.13) than in the dry season (1 mg/gDw ± 0.03). CP was significantly higher in burned (6. 31 % ± 0.22) than in unburned S. plumosum edible material (5.60 % ± 0.15). Seriphium plumosum CP was significantly higher in wet season x burned (7.34 % ± 0.31) than wet season x unburned (6.08 % ± 0.20) material and dry season x burned (5.34 % ± 0.18) and unburned (5.09 % ± 0.18) material were similar. NDF was similar in dry season x burned (58.31% ± 0.54) and dry season x unburned (57.69 % ± 0.62) material and significantly higher than similar wet season x burned (52.43% ± 0.45) and wet season x post-unburned (53.88% ± 0.47) material. This study suggests integrating fire, browsers, and supplements as encroacher S. plumosum control agents, especially in the wet season, following fire due to high S. plumosum CP content.

Keywords: acceptability, chemistry, edible material, encroachment, phenolics, tannins

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Authors: Paulomi Polly Burey, Mark Lynch

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It has been shown that laboratory activities can help cement understanding of theoretical concepts, but it is difficult to deliver such an activity to an online cohort and issues such as occupational health and safety in the students’ learning environment need to be considered. Chemistry, in particular, is one of the sciences where practical experience is beneficial for learning, however typical university experiments may not be suitable for the learning environment of a distance learner. Food provides an ideal medium for demonstrating chemical concepts, and along with a few simple physical and virtual tools provided by educators, analytical chemistry can be experienced by distance learners. Food chemistry experiments were designed to be carried out in a home-based environment that 1) Had sufficient scientific rigour and skill-building to reinforce theoretical concepts; 2) Were safe for use at home by university students and 3) Had the potential to enhance student learning by linking simple hands-on laboratory activities with high-level virtual science. Two main components of the resources were developed, a home laboratory experiment component, and a virtual laboratory component. For the home laboratory component, students were provided with laboratory kits, as well as a list of supplementary inexpensive chemical items that they could purchase from hardware stores and supermarkets. The experiments used were typical proximate analyses of food, as well as experiments focused on techniques such as spectrophotometry and chromatography. Written instructions for each experiment coupled with video laboratory demonstrations were used to train students on appropriate laboratory technique. Data that students collected in their home laboratory environment was collated across the class through shared documents, so that the group could carry out statistical analysis and experience a full laboratory experience from their own home. For the virtual laboratory component, students were able to view a laboratory safety induction and advised on good characteristics of a home laboratory space prior to carrying out their experiments. Following on from this activity, students observed laboratory demonstrations of the experimental series they would carry out in their learning environment. Finally, students were embedded in a virtual laboratory environment to experience complex chemical analyses with equipment that would be too costly and sensitive to be housed in their learning environment. To investigate the impact of the intervention, students were surveyed before and after the laboratory series to evaluate engagement and satisfaction with the course. Students were also assessed on their understanding of theoretical chemical concepts before and after the laboratory series to determine the impact on their learning. At the end of the intervention, focus groups were run to determine which aspects helped and hindered learning. It was found that the physical experiments helped students to understand laboratory technique, as well as methodology interpretation, particularly if they had not been in such a laboratory environment before. The virtual learning environment aided learning as it could be utilized for longer than a typical physical laboratory class, thus allowing further time on understanding techniques.

Keywords: chemistry, food science, future pedagogy, STEM education

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Authors: Anders Schou Simonsen, Kim Sorensen, Thomas Condra

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Wet scrubbers are used for flue gas desulfurization by injecting water directly into the flue gas stream from a set of sprayers. The water droplets will flow freely inside the scrubber, and flow down along the scrubber walls as a thin wall film while reacting with the gas phase to remove SO₂. This complex multiphase phenomenon can be divided into three main contributions: the continuous gas phase, the liquid droplet phase, and the liquid wall film phase. This study proposes a complete model, where all three main contributions are taken into account and resolved using OpenFOAM for the continuous gas phase, and MATLAB for the liquid droplet and wall film phases. The 3D continuous gas phase is composed of five species: CO₂, H₂O, O₂, SO₂, and N₂, which are resolved along with momentum, energy, and turbulence. Source terms are present for four species, energy and momentum, which are affecting the steady-state solution. The liquid droplet phase experiences breakup, collisions, dynamics, internal chemistry, evaporation and condensation, species mass transfer, energy transfer and wall film interactions. Numerous sub-models have been implemented and coupled to realise the above-mentioned phenomena. The liquid wall film experiences impingement, acceleration, atomization, separation, internal chemistry, evaporation and condensation, species mass transfer, and energy transfer, which have all been resolved using numerous sub-models as well. The continuous gas phase has been coupled with the liquid phases using source terms by an approach, where the two software packages are couples using a link-structure. The complete CFD model has been verified using 16 experimental tests from an existing scrubber installation, where a gradient-based pattern search optimization algorithm has been used to tune numerous model parameters to match the experimental results. The CFD model needed to be fast for evaluation in order to apply this optimization routine, where approximately 1000 simulations were needed. The results show that the complex multiphase phenomena governing wet scrubbers can be resolved in a single model. The optimization routine was able to tune the model to accurately predict the performance of an existing installation. Furthermore, the study shows that a coupling between OpenFOAM and MATLAB is realizable, where the data and source term exchange increases the computational requirements by approximately 5%. This allows for exploiting the benefits of both software programs.

Keywords: desulfurization, discrete phase, scrubber, wall film

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Authors: Abeer A. Kenawy, Usama Massoud, El-Said A. Ragab, Heba M. El-Kosery

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2-D Electrical Resistivity Tomography (ERT) and hydrochemical study have been conducted at El Sadat industrial city. The study aims to investigate the area around the wastewater ponds to determine the possibility of water percolation from the wastewater ponds to the Pleistocene aquifer and to inspect the effect of this seepage on the groundwater chemistry. Pleistocene aquifer is the main groundwater reservoir in this area, where El Sadat city and its vicinities depend totally on this aquifer for water supplies needed for drinking, agricultural, and industrial activities. In this concern, seven ERT profiles were measured around the wastewater ponds. Besides, 10 water samples were collected from the ponds and the nearby groundwater wells. The water samples have been chemically analyzed for major cations, anions, nutrients, and heavy elements. Also, the physical parameters (pH, Alkalinity, EC, TDS) of the water samples were measured. Inspection of the ERT sections shows that they exhibit lower resistivity values towards the water ponds and higher values in opposite sides. In addition, the water table was detected at shallower depths at the same sides of lower resistivity. This could indicate a wastewater infiltration to the groundwater aquifer near the oxidation ponds. Correlation of the physical parameters and ionic concentrations of the wastewater samples with those of the groundwater samples indicates that; the ionic levels are randomly varying and no specific trend could be obtained. In addition, the wastewater samples shows some ionic levels lower than those detected in other groundwater samples. Besides, the nitrate level is higher in samples taken from the cultivated land than the wastewater samples due to the over using of nitrogen fertilizers. Then, we can say that the infiltrated water from wastewater ponds are not the main controller of the groundwater chemistry in this area, but rather the variable ionic concentrations could be attributed to local, natural, and anthropogenic processes.

Keywords: El Sadat city, ERT, hydrochemistry, percolation, wastewater ponds

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Authors: S. Benessam, T. H. Debieche, S. Amiour, A. Chine, S. Khelili

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The metallic trace elements (MTE) are present in water and sediments of the rivers with weak concentrations. Several physicochemical parameters (Eh, pH and oxygen dissolved) and chemical processes (adsorption, absorption, complexation and precipitation) as well as nature of the sediments control their mobility. In order to determine the effect of these factors on the mobility of some MTE (Cd, Cr, Cu, Fe, Pb and Zn) in water of the rivers, a two-monthly monitoring of the physicochemical parameters and chemistry of water and sediments of the Nil wadi (Algeria) was carried out during the period from November 2013 to January 2015. The results show that each MTE has its own conditions of mobility and generally are very influence by the variations of the pH and Eh. Under the natural conditions, neutral pH with basic and medium oxidizing, only the lead presented in water with raised values, indicating its solubility in water and its salting out of the sediments. The other MTE present raised concentrations in the sediments, indicating their trapping by adsorption and/or chemical precipitation. The chemical form of each ETM was given by Eh-pH diagrams. The spatio-temporal monitoring of these ETM shows the effect of the rains, the dry periods and the rejects in the variation of their concentrations.

Keywords: chemistry, metallic trace elements, sediment, water

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Authors: Praveen Kumar, Satish Kumar, Jashanpreet Singh

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Transportation of unrefined crude oil from the production unit to a refinery or large storage area by a pipeline is difficult due to the different properties of crude in various areas. Thus, the design of a crude oil pipeline is a very complex and time consuming process, when considering all the various parameters. There were three very important parameters that play a significant role in the transportation and processing pipeline design; these are: viscosity profile, temperature profile and the velocity profile of waxy crude oil through the crude oil pipeline. Knowledge of the Rheological computational technique is required for better understanding the flow behavior and predicting the flow profile in a crude oil pipeline. From these profile parameters, the material and the emulsion that is best suited for crude oil transportation can be predicted. Rheological computational fluid dynamic technique is a fast method used for designing flow profile in a crude oil pipeline with the help of computational fluid dynamics and rheological modeling. With this technique, the effect of fluid properties including shear rate range with temperature variation, degree of viscosity, elastic modulus and viscous modulus was evaluated under different conditions in a transport pipeline. In this paper, two crude oil samples was used, as well as a prepared emulsion with natural and synthetic additives, at different concentrations ranging from 1,000 ppm to 3,000 ppm. The rheological properties was then evaluated at a temperature range of 25 to 60 °C and which additive was best suited for transportation of crude oil is determined. Commercial computational fluid dynamics (CFD) has been used to generate the flow, velocity and viscosity profile of the emulsions for flow behavior analysis in crude oil transportation pipeline. This rheological CFD design can be further applied in developing designs of pipeline in the future.

Keywords: surfactant, natural, crude oil, rheology, CFD, viscosity

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Authors: Ezgi Kaya, A. Dilek Maden

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A topological index is a number related to graph which is invariant under graph isomorphism. In theoretical chemistry, molecular structure descriptors (also called topological indices) are used for modeling physicochemical, pharmacologic, toxicologic, biological and other properties of chemical compounds. Let G be a graph with n vertices and m edges. For a given edge uv, the quantity nu(e) denotes the number of vertices closer to u than v, the quantity nv(e) is defined analogously. The vertex PI index defined as the sum of the nu(e) and nv(e). Here the sum is taken over all edges of G. The energy of a graph is defined as the sum of the eigenvalues of adjacency matrix of G and the Laplacian energy of a graph is defined as the sum of the absolute value of difference of laplacian eigenvalues and average degree of G. In theoretical chemistry, the π-electron energy of a conjugated carbon molecule, computed using the Hückel theory, coincides with the energy. Hence results on graph energy assume special significance. The Laplacian matrix of a graph G weighted by the vertex PI weighting is the Laplacian vertex PI matrix and the Laplacian vertex PI eigenvalues of a connected graph G are the eigenvalues of its Laplacian vertex PI matrix. In this study, Laplacian vertex PI energy of a graph is defined of G. We also give some bounds for the Laplacian vertex PI energy of graphs in terms of vertex PI index, the sum of the squares of entries in the Laplacian vertex PI matrix and the absolute value of the determinant of the Laplacian vertex PI matrix.

Keywords: energy, Laplacian energy, laplacian vertex PI eigenvalues, Laplacian vertex PI energy, vertex PI index

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Authors: Bin Liu

Abstract:

Prokaryotic promoter, consisted of two short DNA sequences located at in -35 and -10 positions, is responsible for controlling the initiation and expression of gene expression. Different types of promoters have different functions, and their consensus sequences are similar. In addition, their consensus sequences may be different for the same type of promoter, which poses difficulties for promoter identification. Unfortunately, all existing computational methods treat promoter identification as a binary classification task and can only identify whether a query sequence belongs to a specific promoter type. It is desired to develop computational methods for effectively identifying promoters and their types. Here, a two-layer predictor is proposed to try to deal with the problem. The first layer is designed to predict whether a given sequence is a promoter and the second layer predicts the type of promoter that is judged as a promoter. Meanwhile, we also analyze the importance of feature and sequence conversation in two aspects: promoter identification and promoter type identification. To the best knowledge of ours, it is the first computational predictor to detect promoters and their types.

Keywords: promoter, promoter type, random forest, sequence information

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Authors: Xue Xiao, Sun Hao, Liu Donghua

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E-commerce is experiencing rapid development and evolution, but traditional research methods are difficult to fully demonstrate the relationship between micro factors and macro evolution in the development process of e-commerce, which cannot provide accurate assessment for the existing strategies and predict the future evolution trends. To solve these problems, this paper presents the concept of e-commerce service ecosystem based on the characteristics of e-commerce and business ecosystem theory, describes e-commerce environment as a complex adaptive system from the perspective of ecology, constructs a e-commerce service ecosystem model by using Agent-based modeling method and Java language in RePast simulation platform and conduct experiment through the way of computational experiment, attempt to provide a suitable and effective researching method for the research on e-commerce evolution. By two experiments, it can be found that system model built in this paper is able to show the evolution process of e-commerce service ecosystem and the relationship between micro factors and macro emergence. Therefore, the system model constructed by Agent-based method and computational experiment provides proper means to study the evolution of e-commerce ecosystem.

Keywords: e-commerce service ecosystem, complex system, agent-based modeling, computational experiment

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Authors: Vineeth Siripuram, Abhineet Nigam

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A bioreactor is an engineered system that supports a biologically active environment. Along the years, the advancements in bioreactors have been widely accepted all over the world for varied applications ranging from sewage treatment to tissue cloning. Driven by tissue and organ shortage, tissue engineering has emerged as an alternative to transplantation for the reconstruction of lost or damaged organs. In this study, Computational fluid dynamics (CFD) has been used to model porous medium flow in scaffolds (taken from the literature) with different flow patterns. A detailed analysis of different scaffold geometries and their influence on cell deposition in the perfusion system is been carried out using Computational fluid dynamics (CFD). Considering the fact that, the scaffold should mimic the organs or tissues structures in a three-dimensional manner, certain assumptions were made accordingly. The research on scaffolds has been extensively carried out in different bioreactors. However, there has been less focus on the morphology of the scaffolds and the flow patterns in which the perfusion system is laid upon. The objective of this paper is to employ a computational approach using CFD simulation to determine the optimal morphology and the anisotropic measurements of the various samples of scaffolds. Using predictive computational modelling approach, variables which exert dominant effects on the cell deposition within the scaffold were prioritised and corresponding changes in morphology of scaffold and flow patterns in the perfusion systems are made. A Eulerian approach was carried on in multiple CFD simulations, and it is observed that the morphological and topological changes in the scaffold perfusion system are of great importance in the commercial applications of scaffolds.

Keywords: cell seeding, CFD, flow patterns, modelling, perfusion systems, scaffold

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Authors: Paul Awolade, Parvesh Singh

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The global threat of pathogenic resistance to available therapeutic agents has become a menace to clinical practice, public health and man’s existence inconsequential. This has therefore led to an exigency in the development of new molecular scaffolds with profound activity profiles. In this vein, a versatile synthetic tool for accessing new molecules by incorporating two or more pharmacophores into a single entity with the unique ability to be recognized by multiple receptors hence leading to an improved bioactivity, known as molecular hybridization, has been explored with tremendous success. Accordingly, aware of the similarity in pharmacological activity spectrum of quinoline and 1,2,3-triazole pharmacophores such as; anti-Alzheimer, anticancer, anti-HIV, antimalarial and antimicrobial to mention but a few, the present study sets out to synthesize hybrids of quinoline and 1,2,3-triazole. The hybrids were accessed via click chemistry using copper catalysed azide-alkyne 1,3-dipolar cycloaddition reaction. All synthesized compounds were evaluated for their pharmaco-potential in an antimicrobial assay out of which the 3-OH derivative emerged as the most active with MIC value of 4 μg/mL against Cryptococcus neoformans; a value superior to standard Fluconazole and comparable to Amphotericin B. Structures of synthesized hybrids were elucidated using appropriate spectroscopic techniques (1H, 13C and 2D NMR, FT-IR and HRMS).

Keywords: bioisostere, click chemistry, molecular hybridization, quinoline, 1, 2, 3-triazole

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Authors: Driss Kettani

Abstract:

In this paper, we shed light on “Digital Divide 2.0,” which we see as COVID-19’s Version of the Digital Divide! We believe that “Fighting” against Digital Divide 2.0 necessitates for a Country to be seriously advanced in the Global Digital Transformation that is, naturally, a complex, delicate, costly and long-term Process. We build an argument supporting our assumption and, from there, we present the foundations of a computational framework to guide and streamline Digital Transformation at all levels.

Keywords: digital divide 2.0, digital transformation, ICTs for development, computational outcomes assessment

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Authors: Fatmawati Adam, Saidatul Syaima Mat Tari, Saiful Nizam Tajuddin, Nurul Salwa Azliyana Hamzah

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Essential oil of agarwood or known as Gaharu in Malay is highly prized for its value as luxury fragrances and incense. However, the complexities of the chemical composition of agarwood itself is the main challenge for establishment of an effective recovery method, which is able to ensure uniform qualities and standard for each batch of essential oil production. Agarwood markers are actually a blend of volatile and non-volatile compounds. While volatile molecules could be easily retrieved by the present distillation technique, the high solubility properties are the limiting factor for the latter. With regard to this, an elementary chemistry resolution study had been performed on commercial agarwood essential oil-water mixture, by the application of preparative HPLC and FTIR. Interpretation of the results leads to the theoretical postulation that, agarwood water mixture comprise of agarospirol, jinkohol, jinkoh eremol and khusenol. This study provides a pinpoint on the chemical characteristics of water soluble (non-volatile) agarwood compounds, therefore, will be an insight for researchers to develop a more strategic technique for their extraction. Thereafter the optimum quality of this essential oil could be controlled in a more improved way.

Keywords: Agarwood, Aquillaria Malaccensis, agarospirol, jinkohol, jinkoh eremol, khusenol

Procedia PDF Downloads 523