Search results for: molecular modelling

Authors: Ricardo Godoy, Herbert Venthur, Hector Jimenez, Andres Quiroz, Ana Mutis

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In agriculture, grape production has great economic importance at global level, considering that in 2013 it reached 7.4 million hectares (ha) covered by plantations of this fruit worldwide. Chile is the number one exporter in the world with 800,000 tons. However, these values have been threatened by the attack of the grapevine moth, Lobesia botrana (Denis & Schiffermuller) (Lepidoptera: Tortricidae), since its detection in 2008. Nowadays, the use of semiochemicals, in particular the major component of the sex pheromone, (E,Z)-7.9-dodecadienil acetate, are part of mating disruption methods to control L. botrana. How insect pests can recognize these molecules, is being part of huge efforts to deorphanize their olfactory mechanism at molecular level. Thus, an interesting group of proteins has been identified in the antennae of insects, where odorant-binding proteins (OBPs) are known by transporting molecules to odorant receptors (ORs) and a co-receptor (ORCO) causing a behavioral change in the insect. Other proteins such as chemosensory proteins (CSPs), ionotropic receptors (IRs), odorant degrading enzymes (ODEs) and sensory neuron membrane proteins (SNMPs) seem to be involved, but few studies have been performed so far. The above has led to an increasing interest in insect communication at a molecular level, which has contributed to both a better understanding of the olfaction process and the design of new pest management strategies. To date, it has been reported that the ORs can detect one or a small group of odorants in a specific way. Therefore, the objective of this study is the identification of genes that encode these ORs using the antennal transcriptome of L. botrana. Total RNA was extracted for females and males of L. botrana, and the antennal transcriptome sequenced by Next Generation Sequencing service using an Illumina HiSeq2500 platform with 50 million reads per sample. Unigenes were assembled using Trinity v2.4.0 package and transcript abundance was obtained using edgeR. Genes were identified using BLASTN and BLASTX locally installed in a Unix system and based on our own Tortricidae database. Those Unigenes related to ORs were characterized using ORFfinder and protein Blastp server. Finally, a phylogenetic analysis was performed with the candidate amino acid sequences for LbotORs including amino acid sequences of other moths ORs, such as Bombyx mori, Cydia pomonella, among others. Our findings suggest 61 genes encoding ORs and one gene encoding an ORCO in both sexes, where the greatest difference was found in the OR6 because of the transcript abundance according to the value of FPKM in females and males was 1.48 versus 324.00. In addition, according to phylogenetic analysis OR6 is closely related to OR1 in Cydia pomonella and OR6, OR7 in Epiphyas postvittana, which have been described as pheromonal receptors (PRs). These results represent the first evidence of ORs present in the antennae of L. botrana and a suitable starting point for further functional studies with selected ORs, such as OR6, which is potentially related to pheromonal recognition.

Keywords: antennal transcriptome, lobesia botrana, odorant receptors (ORs), phylogenetic analysis

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Authors: Razieh Arian, Hadi Adibi-Asl

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This paper investigates an efficient combustion modeling for cycle simulation of internal combustion engine (ICE) studies. The term “efficient model” means that the models must generate desired simulation results while having fast simulation time. In other words, the efficient model is defined based on the application of the model. The objective of this study is to develop math-based models for control applications or shortly control-oriented models. This study compares different modeling approaches used to model the ICEs such as mean-value models, zero dimensional, quasi-dimensional, and multi-dimensional models for control applications. Mean-value models have been widely used for model-based control applications, but recently by developing advanced simulation tools (e.g. Maple/MapleSim) the higher order models (more complex) could be considered as control-oriented models. This paper presents the enhanced zero-dimensional cycle-by-cycle modeling and simulation of a spark ignition engine with a two-zone combustion model. The simulation results are cross-validated against the simulation results from GT-Power package and show a good agreement in terms of trends and values.

Keywords: Two-zone combustion, control-oriented model, wiebe function, internal combustion engine

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Authors: Sandeep Kumar, Mahesh Kumar Jat, Rajib Sarkar

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Soil reinforced with randomly distributed fibers is an attractive means to improve the performance of soil in a cost effective manner. Static and dynamic characterization of fiber reinforced soil have become important to evaluate adequate performance for all classes of geotechnical engineering problems. Present study investigates the behaviour of fiber reinforced cohesionless soil through numerical simulation of triaxial specimen. The numerical model has been validated with the existing literature of laboratory triaxial compression testing. A parametric study has been done to find out optimum fiber content for shear resistance. Cyclic triaxial testing has been simulated and the stress-strain response of fiber-reinforced sand has been examined considering different combination of fiber contents. Shear modulus values and damping values of fiber-reinforced sand are evaluated. It has been observed from results that for 1.0 percent fiber content shear modulus increased 2.28 times and damping ratio decreased 4.6 times. The influence of amplitude of cyclic strain, confining pressure and frequency of loading on the dynamic properties of fiber reinforced sand has been investigated and presented.

Keywords: damping, fiber reinforced soil, numerical modelling, shear modulus

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Authors: Shweda Mohan, J. L. Nandagopal, S. Amritha

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This paper focuses on the dynamic modelling of unicycle robot. Two main concepts used for balancing unicycle robot are: reaction wheel pendulum and inverted pendulum. The pitch axis is modelled as inverted pendulum and roll axis is modelled as reaction wheel pendulum. The unicycle yaw dynamics is not considered which makes the derivation of dynamics relatively simple. For the roll controller, sliding-mode controller has been adopted and optimal methods are used to minimize switching-function chattering. For pitch controller, an LQR controller has been implemented to drive the unicycle robot to follow the desired velocity trajectory. The pitching and rolling balance could be achieved by two DC motors. Unicycle robot is a non-holonomic, non-linear, static unbalance system that has the minimal number of point contact to the ground, therefore, it is a perfect platform for researchers to study motion and balance control. These real-time solutions will be a viable solution for advanced robotic systems and controls.

Keywords: decoupled dynamics, linear quadratic regulator (LQR) control, Lyapunov function sliding mode control, unicycle robot, velocity and trajectory control

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Authors: Fernando G. Torres, Omar P. Troncoso

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A wide range of bacteria synthesizes and secretes polymeric substances composed of a mixture of high-molecular-mass heteropolysaccharides. Nostoc commune cyanobacteria grow in colonial spherules of 10-20 mm in diameter. These spherules are filled with an internal gel made from a variety of polysaccharides known as Nostoc commune exopolysaccharides (NCE). In this paper, we report the use of these exopolysaccharides as a raw material for the preparation of a solid polymer electrolyte. Ammonium iodide and 1-butyl-3-methylimidazolium chloride ([Bmim]Cl) salts were used to provide NCE films with ionic conductivity. In addition, a carboxymethylation treatment was used to further increase the conductivity of NCE films. The structural characterization of the NCE films was assessed by FTIR, XRD, and DSC tests. Broadband dielectric spectroscopy (BDS) and dielectric thermal analysis (DETA) were used to evaluate the ionic conductivity of the samples. The results showed that NCE can be used to prepare solid polymer electrolyte films and that carboxymethylation improves their ionic conductivity. These NCE films can be used in the development of novel energy storage devices such as flat batteries or supercapacitors.

Keywords: polymer electrolyte, Nostoc commune, cyanobacteria, exopolysaccharides

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Authors: Abdul Hameed, Muhammad Zaheer Ahmed, Salman Gulzar, Bilquees Gul, Jan Alam, Ahmad K. Hegazy, Abdel Rehman A. Alatar, M. Ajmal Khan

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Seed germination and recovery from salt stress of an annual halophyte Suaeda heterophylla (Kar. and Kir.) Bunge to different iso-osmotic concentrations (0, -0.46, -0.92, -1.38, -1.84, and -2.30 MPa) of NaCl and PEG-6000 at 15/25, 20/30 and 25/35°C in both 12-h temperature and light regimes and in complete darkness were studied. Maximum number of seeds germinated in distilled water and increase in concentrations of both NaCl and PEG-6000 decreased germination at all temperature regimes, light and dark conditions, with higher inhibition in NaCl than PEG-6000. Recovery of germination and viability of seeds were lower in NaCl than PEG-6000 both in the light and dark. Moderate alternate temperatures (20/30°C) and 12-h photoperiod were found to be the optimal for seed germination and recovery. Better seed germination of S. heterophylla when osmotic potential caused both by NaCl and PEG 6000 is lower, temperature regime of 20/30°C and light regime is for 12 h.

Keywords: seed germination, abiotic stresses, Suaeda heterophylla, molecular biology

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Authors: Gilbert Makanda, Roelf Sypkens

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A mathematical model for knowledge acquisition in teaching and learning is proposed. In this study we adopt the mathematical model that is normally used for disease modelling into teaching and learning. We derive mathematical conditions which facilitate knowledge acquisition. This study compares the effects of dropping out of the course at early stages with later stages of learning. The study also investigates effect of individual interaction and learning from other sources to facilitate learning. The study fits actual data to a general mathematical model using Matlab ODE45 and lsqnonlin to obtain a unique mathematical model that can be used to predict knowledge acquisition. The data used in this study was obtained from the tutorial test results for mathematics 2 students from the Central University of Technology, Free State, South Africa in the department of Mathematical and Physical Sciences. The study confirms already known results that increasing dropout rates and forgetting taught concepts reduce the population of knowledgeable students. Increasing teaching contacts and access to other learning materials facilitate knowledge acquisition. The effect of increasing dropout rates is more enhanced in the later stages of learning than earlier stages. The study opens up a new direction in further investigations in teaching and learning using differential equations.

Keywords: differential equations, knowledge acquisition, least squares nonlinear, dynamical systems

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Authors: Mohammed Habchi, Sidi Mohammed Mesli, Rafik Benallal, Mohammed Kotbi

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On the basis of four partial correlation functions and some geometric constraints obtained from neutron scattering experiments, a Reverse Monte Carlo (RMC) simulation has been performed in the study of the aqueous electrolyte LiCl6H2O at the glassy state. The obtained 3-dimensional model allows computing pair radial and orientational distribution functions in order to explore the structural features of the system. Unrealistic features appeared in some coordination peaks. To remedy to this, we use the Hybrid Reverse Monte Carlo (HRMC), incorporating an additional energy constraint in addition to the usual constraints derived from experiments. The energy of the system is calculated using an Environment Dependence Interaction Potential (EDIP). Ions effects is studied by comparing correlations between water molecules in the solution and in pure water at room temperature Our results show a good agreement between experimental and computed partial distribution functions (PDFs) as well as a significant improvement in orientational distribution curves.

Keywords: LiCl6H2O, glassy state, RMC, HRMC

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Authors: Ehsan Etesami, Mostafa Noroozi

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Thalassiosira weissflogii with proper size and nutrition value specially PUFA n-3 has been widely used in bivalve shellfish larviculture and shrimp industries. This diatom was isolated from Caspian Sea and identified with morphology and molecular characters. T. weissflogii was cultivated in normal and nitrogen deficiency F2 medium during 18 to 30 days, in addition, the growth indices, total lipid, and EPA-DHA content were elucidated. The growth indices of the cells decreased during the stress experiments while the total lipid levels increased during prolonged culturing (30 days). The maximum level of C20:5 was calculated as 8.8 (%TFA) in normal condition during 30 days; however, the combination of N- deficiency condition with prolonged culturing led to the increase of the level of C22:6 from 3.5 to 12.63 (%TFA). The concept of N-deficiency along with prolonged culturing of Thalassiosira weissflogii can improve PUFA n-3 content in order to use in shellfish and shrimp industries.

Keywords: DHA, Thalassiosira weissflogii, nitrogen deficiency, EPA, fatty acids, aquafeed

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Authors: Yiğit Gürler, Berkay Türkcan İmrağ, Taylan Güçkıran, İbrahim Şimşek, Alper Taşdemirci

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Paper honeycombs, which is a sandwich structure, consists of two liner faces and one paper honeycomb core. These materials are widely used in the packaging industry due to their low cost, low weight, good energy absorption capabilities and easy recycling properties. However, to provide maximum protection to the products in cases such as the drop of the packaged products, the mechanical behavior of these materials should be well known at the packaging design stage. In this study, the necessary input parameters for the modeling study were obtained by performing compression tests in the through-thickness and in-plane directions of paper-based honeycomb sandwich structures. With the obtained parameters, homogeneous and micro-mechanical numerical models were developed in the Ls-Dyna environment. The material card used for the homogeneous model is MAT_MODIFIED_HONEYCOMB, and the material card used for the micromechanical model is MAT_PIECEWISE_LINEAR_PLASTICITY. As a result, the effectiveness of homogeneous and micromechanical modeling approaches for paper-based honeycomb sandwich structure was investigated using force-displacement curves. Densification points and peak points on these curves will be compared.

Keywords: environmental packaging, mechanical characterization, Ls-Dyna, sandwich structure

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Authors: Muhammad Jamil, Ning He, Aqib Mashood Khan, Munish Kumar Gupta

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Ti-6Al-4V has numerous applications in the medical, automobile, and aerospace industries due to corrosion resistivity, structural stability, and chemical inertness to most fluids at room temperature. These peculiar characteristics are beneficial for their application and present formidable challenges during machining. Machining of Ti-6Al-4V produces an elevated cutting temperature above 1000oC at dry conditions. This accelerates tool wear and reduces product quality. Therefore, there is always a need to employ sustainable/effective coolant/lubricant when machining such alloy. In this study, Finite Element Modeling (FEM) and experimental analysis when cutting Ti-6Al-4V under a distinctly developed dry ice mixed hybrid lubri-coolant are presented. This study aims to model the milling process of Ti-6Al-4V under a proposed novel hybrid lubri-coolant using different cutting speeds and feed per tooth DEFORM® software package was used to conduct the FEM and the numerical model was experimentally validated. A comparison of experimental and simulation results showed a maximum error of no more than 6% for all experimental conditions. In a nutshell, it can be said that the proposed model is effective in predicting the machining temperature precisely.

Keywords: friction coefficient, heat transfer, finite element modeling (FEM), milling Ti-6Al-4V

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Authors: G. Voicu, C. D. Ghitulica, A. Cucuruz, C. Busuioc

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In the field of tissue engineering, the compositional and microstructural features of the employed materials play an important role, with implications on the mechanical and biological behaviour of the medical devices. In this context, the development of calcium phosphate-natural biopolymer composites represents a choice of many scientific groups. Thus, tricalcium phosphate powders were synthesized by a wet method, namely co-precipitation, starting from high purity reagents. Moreover, the substitution of calcium with magnesium have been approached, in the 5-10 wt.% range. Afterwards, the phosphate powders were integrated into two types of composites with chitosan, different from morphological point of view. First, 3D porous scaffolds were obtained by a freeze-drying procedure. Second, uniform compact films were achieved by film casting. The influence of chitosan molecular weight (low, medium and high), as well as phosphate powder to polymer ratio (1:1 and 1:2) on the morphological properties, were analysed in detail. In conclusion, the reported biocomposites, prepared by a straightforward route are suitable for bone substitution or repairing applications.

Keywords: bone reconstruction, chitosan, composite scaffolds, tricalcium phosphate

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Authors: K. Santacruz-Gomez, E. Silva-Campa, S. Álvarez-García, V. Mata-Haro, D. Soto-Puebla, M. Pedroza-Montero

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Blood gamma irradiation is the only available method to prevent transfusion-associated graft versus host disease (TA-GVHD). However, when blood is irradiated, determine blood shelf time is crucial. Non-irradiated blood has a self-time from 21 to 35 days when is preserved with an anticoagulated solution and stored at 4°C. During their storage, red blood cells (RBC) undergo a series of biochemical, biomechanical and molecular changes involving what is known as storage lesion (SL). SL include loss of structural integrity of RBC, a decrease of 2,3-diphosphatidylglyceric acid levels, and an increase of both ion potassium concentration and hemoglobin (Hb). On the other hand, Atomic force Microscopy (AFM) represents a versatile tool for a nano-scale high-resolution topographic analysis in biological systems. In order to evaluate SL in irradiated and non-irradiated blood, RBC topography and morphometric parameters were obtained from an AFM XE-BIO system. Cell viability was followed using flow cytometry. Our results showed that early markers as nanoscale roughness, allow us to evaluate blood quality since another perspective.

Keywords: AFM, blood γ-irradiation, roughness, storage lesion

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Authors: Rakesh Choudhary, Ajay Kumar, Deepak Sharma

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The main goal of this paper is to investigate the challenges and benefits of IoT integration in biogas production. This overview explains how the inclusion of IoT can enhance biogas production efficiency. Therefore, such collected data can be explored by advanced analytics, including Artificial intelligence (AI) and Machine Learning (ML) algorithms, consequently improving bio-energy processes. To boost biogas generation efficiency, this report examines the use of IoT devices for real-time data collection on key parameters, e.g., pH, temperature, gas composition, and microbial growth. Real-time monitoring through big data has made it possible to detect diverse, complex trends in the process of producing biogas. The Informed by advanced analytics can also help in improving bio-energy production as well as optimizing operational conditions. Moreover, IoT allows remote observation, control and management, which decreases manual intervention needed whilst increasing process effectiveness. Such a paradigm shift in the incorporation of IoT technologies into biogas production systems helps to achieve higher productivity levels as well as more practical biomass quality biomethane through real-time monitoring-based proactive decision-making, thus driving continuous performance improvement.

Keywords: internet of things, biogas, renewable energy, sustainability, anaerobic digestion, real-time monitoring, optimization

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Authors: Nicanor Garcia Alvarez, Belarmino Adenso-Diaz, Laura Calzada Infante

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In recent years, researchers have shown an interest in modelling maritime traffic as a complex network. In this paper, we propose a bipartite weighted network to model maritime traffic and detect port maritime communities. The bipartite weighted network considers two different types of nodes. The first one represents Spanish ports, while the second one represents the countries with which there is major import/export activity. The flow among both types of nodes is modeled by weighting the volume of product transported. To illustrate the model, the data is segmented by each type of traffic. This will allow fine tuning and the creation of communities for each type of traffic and therefore finding similar ports for a specific type of traffic, which will provide decision-makers with tools to search for alliances or identify their competitors. The traffic with the greatest impact on the Spanish gross domestic product is selected, and the evolution of the communities formed by the most important ports and their differences between 2019 and 2009 will be analyzed. Finally, the set of communities formed by the ports of the Spanish port system will be inspected to determine global similarities between them, analyzing the sum of the membership of the different ports in communities formed for each type of traffic in particular.

Keywords: bipartite networks, competition, infomap, maritime traffic, port communities

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Authors: Sakir Tasdemir, Mustafa Altin, Gamze Fahriye Pehlivan, Sadiye Didem Boztepe Erkis, Ismail Saritas, Selma Tasdemir

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Artificial intelligence applications are commonly used in industry in many fields in parallel with the developments in the computer technology. In this study, a fire room was prepared for the resistance of wooden construction elements and with the mechanism here, the experiments of polished materials were carried out. By utilizing from the experimental data, an artificial neural network (ANN) was modeled in order to evaluate the final cross sections of the wooden samples remaining from the fire. In modelling, experimental data obtained from the fire room were used. In the system developed, the first weight of samples (ws-gr), preliminary cross-section (pcs-mm2), fire time (ft-minute), fire temperature (t-oC) as input parameters and final cross-section (fcs-mm2) as output parameter were taken. When the results obtained from ANN and experimental data are compared after making statistical analyses, the data of two groups are determined to be coherent and seen to have no meaning difference between them. As a result, it is seen that ANN can be safely used in determining cross sections of wooden materials after fire and it prevents many disadvantages.

Keywords: artificial neural network, final cross-section, fire retardant polishes, fire safety, wood resistance.

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Authors: A. Brahma

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Drying is a phenomenon that accompanies the hardening of hydraulic materials. It can, if it is not prevented, lead to significant spontaneous dimensional variations, which the cracking is one of events. In this context, cracking promotes the transport of aggressive agents in the material, which can affect the durability of concrete structures. Drying shrinkage develops over a long period almost 30 years although most occurred during the first three years. Drying shrinkage stabilizes when the material is water balance with the external environment. The drying shrinkage of cementitious materials is due to the formation of capillary tensions in the pores of the material, which has the consequences of bringing the solid walls of each other. Knowledge of the shrinkage characteristics of concrete is a necessary starting point in the design of structures for crack control. Such knowledge will enable the designer to estimate the probable shrinkage movement in reinforced or prestressed concrete and the appropriate steps can be taken in design to accommodate this movement. This study is concerned the modelling of drying shrinkage of the hydraulic materials and the prediction of the rate of spontaneous deformations of hydraulic materials during hardening. The model developed takes in consideration the main factors affecting drying shrinkage. There was agreement between drying shrinkage predicted by the developed model and experimental results. In last we show that developed model describe the evolution of the drying shrinkage of high performances concretes correctly.

Keywords: drying, hydraulic concretes, shrinkage, modeling, prediction

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Authors: Nadine Wills

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The whole life thinking of buildings (independent if these are commercial properties or residential properties) will raise if incentive systems are provided to investors, planners and users. The Use of Building Information Modelling (BIM)-Systems offers planners the possibility to plan and re-plan buildings for decades after a period of utilization without spending many capacities. The strategy-incentive should be to plan the building in a way that makes rescheduling possible by changing just parameters in the system and not re-planning the whole building. If users receive the chance to patient incentive systems, the building stock will have a long life period. Business models of tenant electricity or self-controlled operating costs are incentive systems for building –users to let fixed running costs decline without producing damages due to wrong purposes. BIM is the controlling body to ensure that users do not abuse the incentive solution and take negative influence on the building stock. The investor benefits from the planner’s and user’s incentives: the fact that the building becomes useful for the whole life without making unnecessary investments provides possibilities to make investments in different assets. Moreover, the investor gains the facility to achieve higher rents by merchandise the property with low operating costs. To execute BIM offers whole property life cycles.

Keywords: BIM, incentives, life cycle, sustainability

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Authors: Zoran Jovanovic, Zoran Masonicic, S. Dragutinovic, Z. Sakota

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In this paper, results concerning flame propagation of various fuels in a particular combustion chamber with four tilted valves were elucidated. Flame propagation was represented by the evolution of spatial distribution of temperature in various cut-planes within combustion chamber while the flame front location was determined by dint of zones with maximum temperature gradient. The results presented are only a small part of broader on-going scrutinizing activity in the field of multidimensional modeling of reactive flows in combustion chambers with complicated geometries encompassing various models of turbulence, different fuels and combustion models. In the case of turbulence two different models were applied i.e. standard k-ε model of turbulence and k-ξ-f model of turbulence. In this paper flame propagation results were analyzed and presented for two different hydrocarbon fuels, such as CH4 and C8H18. In the case of combustion all differences ensuing from different turbulence models, obvious for non-reactive flows are annihilated entirely. Namely the interplay between fluid flow pattern and flame propagation is invariant as regards turbulence models and fuels applied. Namely the interplay between fluid flow pattern and flame propagation is entirely invariant as regards fuel variation indicating that the flame propagation through unburned mixture of CH4 and C8H18 fuels is not chemically controlled.

Keywords: automotive flows, flame propagation, combustion modelling, CNG

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Authors: Natasha Petrovska, Mirjana Pavlovic, Maria M. Larrondo-Petrie

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Neural stem cells (NSCs) are multi-potent, self-renewing cells that generate new neurons. Three subtypes of NSCs can be separated regarding the stages of NSC lineage: quiescent neural stem cells (qNSCs), activated neural stem cells (aNSCs) and neural progenitor cells (NPCs), but their gene expression signatures are not utterly understood yet. Single-cell examinations have started to elucidate the complex structure of NSC populations. Nevertheless, there is a lack of thorough molecular interpretation of the NSC lineage heterogeneity and an increasing need for tools to analyze and improve the efficiency and correctness of single-cell sequencing data. Feature selection and ordering can identify and classify the gene expression signatures of these subtypes and can discover novel subpopulations during the NSCs activation and differentiation processes. The aim here is to review the implementation of the feature selection technique on NSC subtypes and the classification techniques that have been used for the identification of gene expression signatures.

Keywords: feature selection, feature similarity, neural stem cells, genes, feature selection methods

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Authors: Mohamed Ayoub

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We perform computational investigation using density functional theory, B3LYP with aug-cc-pVTZ basis set followed by natural bond orbital analysis (NBO), which provides best single “natural Lewis structure” (NLS) representation of chosen wavefunction (Ψ) with natural resonance theory (NRT) to provide an analysis of molecular electron density in terms of resonance structures (RS) and weights (w). We selected for the study a wide range of gas phase dimers (B…HA), with hydrogen bond dissociation energies (ΔEB…H) that span more than two orders of magnitude. We demonstrate that charge transfer from a donor Lewis-type NBO (nB:) to an acceptor non-Lewis-type NBO (σHA*) is the primary cause for H-bonding not classical electrostatic (dipole-dipole or ionic). We provide a variety of structure, and spectroscopic descriptors to support the conclusion, such as IR frequency shift (ΔνHA), H-bond penetration distance (ΔRB..H), bond order (bB..H), charge-transfer (CTB→HA) and the corresponding donor-acceptor stabilization energy (ΔE(2)).

Keywords: natural bond orbital, hydrogen bonding, electron donor, electron acceptor

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Authors: Morteza Keshavarz

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In this work, using density functional theory (DFT) thermodynamic stability and quantum molecular descriptors of cyclophoshphamide (an anticancer drug)-functionalized zigzag (8,0) CNT, armchair (4,4) CNT and nanocone complexes in water, for two attachment namely the sidewall and tip, is considered. Calculation of the total electronic energy (Et) and binding energy (Eb) of all complexes indicates that the most thermodynamic stability belongs to the sidewall-attachment of cyclophosphamide into functional nanocone. On the other hand, results from chemical hardness show that drug-functionalized zigzag (8,0) and armchair (4,4) complexes in the tip-attachment configuration possess the smallest and greatest chemical hardness, respectively. By computing the solvation energy, it is found that the solution of the drug and all complexes are spontaneous in water. Furthermore, chirality, type of nanovector (nanotube or nanocone), or attachment configuration have no effects on solvation energy of complexes.

Keywords: carbon nanotube, drug delivery, cyclophosphamide drug, density functional theory (DFT)

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Authors: Gehan Labib Abuelenain, Azza Fahmi, Salma Awad Mahmoud

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Toxoplasmosis is a global parasitic disease caused by the protozoan Toxoplasma gondii (T. gondii), with a high infection rate that affects one third of the human population and results in severe implications in pregnant women, neonates, and immunocompromised patients. Anti-parasitic treatments and schemes available against toxoplasmosis have barely evolved over the last two decades. The available T. gondii therapeutics cannot completely eradicate tissue cysts produced by the parasite and are not well-tolerated by immunocompromised patients. This work aims to highlight new trends in Toxoplasma gondii diagnosis by providing a comprehensive overview of the field, summarizing recent findings, and discussing the new technological advancements in toxoplasma diagnosis and treatment. Advancements in therapeutics utilizing trends in molecular biophysics, such as biosensors, epigenetics, and artificial intelligence (AI), might provide solutions for disease management and prevention. These insights will provide tools to identify research gaps and proffer planning options for disease control.

Keywords: toxoplamosis, diagnosis, therapeutics, biosensors, AI

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Authors: Prandesha Govender, Chris Cloete

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Purpose: The objective of the paper is to develop a tool for the evaluation of the financial risk of a shopping center. Methodology: Important factors that indicate the success of a shopping center were identified from the available literature. Weights were allocated to these factors and a risk rating was calculated for 505 shopping centers in the largest province in South Africa by taking the factor scores, factor weights, and category weights into account. The ratings for ten randomly selected shopping centers were correlated with consumer feedback and standardized against the ECAI (External Credit Assessment Institutions) data for the same centers. The ratings were also mapped to corporates with the same risk rating to provide a better intuitive assessment of the meaning of the inherent risk of each center. Results: The proposed risk tool shows a strong linear correlation with consumer views and can be compared to expert opinions, such as that of fund managers and REITs. Interpretation of the tool was also illustrated by correlating the risk rating of selected shopping centers to the risk rating of reputable and established entities. Conclusions: The proposed Shopping Centre Risk Tool, used in conjunction with financial inputs from the relevant center, should prove useful to an investor when the desirability of investment in or expansion, renovation, or purchase of a shopping center is being considered.

Keywords: risk, shopping centres, risk modelling, investment, rating tool, rating scale

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Authors: Maryam Kiani, Abdul Basit Kiani

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At larger scales, the performance of cementitious materials is impacted by processes occurring at the nanometer scale. These materials boast intricate hierarchical structures with random features that span from the nanometer to millimeter scale. It is fascinating to observe how the nanoscale processes influence the overall behavior and characteristics of these materials. By delving into and manipulating these processes, scientists and engineers can unlock the potential to create more durable and sustainable infrastructure and construction materials. It's like unraveling a hidden tapestry of secrets that hold the key to building stronger and more resilient structures. The present work employs simulations as the computational modeling methodology to predict mechanical properties for carbon/silica based cementitious materials at the molecular/nano scale level. Studies focused on understanding the effect of higher mechanical properties of cementitious materials with carbon silica nanoparticles via Material Studio materials modeling.

Keywords: nanomaterials, SiO₂, carbon black, mechanical properties

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Authors: Fengmei Li, Li Xu, Guoliang Xia

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Whey acidic proteins (WAP) domain-containing proteins in crustacean are involved in innate immune response against microbial invasion. In the present study, a novel double WAP domain (DWD)-containing protein gene 3 was identified from Chinese mitten crab Eriocheir sinensis (designated EsDWD3) by expressed sequence tag (EST) analysis and PCR techniques. The full-length cDNA of EsDWD3 was of 1223 bp, consisting of a 5′-terminal untranslated region (UTR) of 74 bp, a 3′ UTR of 727 bp with a polyadenylation signal sequence AATAAA and a polyA tail, and an open reading frame (ORF) of 423 bp. The ORF encoded a polypeptide of 140 amino acids with a signal peptide of 22 amino acids. The deduced protein sequence EsDWD3 showed 96.4 % amino acid similar to other reported EsDWD1 from E. sinensis, and phylogenetic tree analysis revealed that EsDWD3 had closer relationships with the reported two double WAP domain-containing proteins of E. sinensis species.

Keywords: Chinese mitten crab, Eriocheir sinensis, cloning, double WAP domain-containing protein

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Authors: Phakamas Rachamontree, Theerawut Phusantisampan, Natthakorn Woravutthikul, Peerapong Pornwongthong, Malinee Sriariyanun

Abstract:

A total of 115 yeast strains isolated from local cassava processing wastes were measured for crude protein content. Among these strains, the strain MSY-2 possessed the highest protein concentration (>3.5 mg protein/mL). By using molecular identification tools, it was identified to be a strain of Pichia kudriavzevii based on similarity of D1/D2 domain of 26S rDNA region. In this study, to optimize the protein production by MSY-2 strain, Response Surface Methodology (RSM) was applied. The tested parameters were the carbon content, nitrogen content, and incubation time. Here, the value of regression coefficient (R2) = 0.7194 could be explained by the model, which is high to support the significance of the model. Under the optimal condition, the protein content was produced up to 3.77 g per L of the culture and MSY-2 strain contain 66.8 g protein per 100 g of cell dry weight. These results revealed the plausibility of applying the novel strain of yeast in single-cell protein production.

Keywords: single cell protein, response surface methodology, yeast, cassava processing waste

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Authors: Abdulrahman S. Alqahtani

Abstract:

The revolution of computing and networks could revolutionise terrorism in the same way that it has brought about changes in other aspects of life. The modern technological era has faced countries with a new set of security challenges. There are many states and potential adversaries who have the potential and capacity in cyberspace, which makes them able to carry out cyber-attacks in the future. Some of them are currently conducting surveillance, gathering and analysis of technical information, and mapping of networks and nodes and infrastructure of opponents, which may be exploited in future conflicts. This poster presents the results of the quantitative study (survey) to test the validity of the proposed theoretical framework for the cyber terrorist threats. This theoretical framework will help to in-depth understand these new digital terrorist threats. It may also be a practical guide for managers and technicians in critical infrastructure, to understand and assess the threats they face. It might also be the foundation for building a national strategy to counter cyberterrorism. In the beginning, it provides basic information about the data. To purify the data, reliability and exploratory factor analysis, as well as confirmatory factor analysis (CFA) were performed. Then, Structural Equation Modelling (SEM) was utilised to test the final model of the theory and to assess the overall goodness-of-fit between the proposed model and the collected data set.

Keywords: cyberterrorism, critical infrastructure, , national security, theoretical framework, terrorism

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Authors: Jonathan A. Sánchez Muñoz, Gustavo Flores Eraña, Juan M. Silva

Abstract:

Mexican Mezcal industry has reached attention during the last decade due to it has been a popular beverage demanded by North American and European markets, reaching popularity due to its crafty character. Despite its wide demand, productive processes are still made with rudimentary equipment, and there is a lack of evidence to improve kiln energy efficiency. Tec21 is a challenge-based learning curricular model implemented by Tecnológico de Monterrey since 2019, where each formation unit requires an industrial partner. “Problem processes solution” is a formation unity designed for mechatronics engineers, where students apply the acquired knowledge in thermofluids and apply electronic. During five weeks, students are immersed in an industrial problem to obtain a proper level of competencies according to formation unit designers. This work evaluates the competencies acquired by the student through qualitative research methodology. Several evaluation instruments (report, essay, and poster) were selected to evaluate etic argumentation, principles of sustainability, implemented actions, process modelling, and redesign feasibility.

Keywords: applied electronic, challenge based learning, competencies, mezcal industry, thermofluids

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Authors: Amandeep Sharma, Digvaijay Verma, Ruplal Choudhary

Abstract:

Food processing is an activity across the globe that help in better handling of agricultural produce, including dairy, meat, and fish. The operations carried out in the food industry includes raw material quality authenticity; sorting and grading; processing into various products using thermal treatments – heating, freezing, and chilling; packaging; and storage at the appropriate temperature to maximize the shelf life of the products. All this is done to safeguard the food products and to ensure the distribution up to the consumer. The approaches to develop predictive models based on mathematical or statistical tools or empirical models’ development has been reported for various milk processing activities, including plant maintenance and wastage. Recently AI is the key factor for the fourth industrial revolution. AI plays a vital role in the food industry, not only in quality and food security but also in different areas such as manufacturing, packaging, and cleaning. A new conceptual model was developed, which shows that smaller sample size as only spectra would be required to predict the other values hence leads to saving on raw materials and chemicals otherwise used for experimentation during the research and new product development activity. It would be a futuristic approach if these tools can be further clubbed with the mobile phones through some software development for their real time application in the field for quality check and traceability of the product.

Keywords: predictive modlleing, ann, ai, food

Procedia PDF Downloads 82