Search results for: molecular simulations

Authors: Grzegorz Baranski, Piotr Kacejko, Konrad Pietrykowski, Mariusz Duk

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This paper discusses a model of a bus-driving scheme. Rapid changes in speed result in a constantly changing kinetic energy accumulated in a bus mass and an increased fuel consumption due to hardly recuperated kinetic energy. The model is based on the results achieved from chassis dynamometer, airport and city street researches. The verified model was applied to simulate the mechanical energy recuperation during the Japanese JE05 Emission Test Cycle. The simulations were performed for several values of vehicle mass. The research results show that fuel economy is impacted by kinetic energy recuperation.

Keywords: heavy duty vehicle, city bus, Japanese JE05 test cycle, kinetic energy, simulations

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Authors: Zicheng Wang

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Offshore wind energy provides a huge potential for the expansion of renewable energies to the coastal countries. High demands are required concerning the shape and type of foundations for offshore wind turbines (OWTs) to find an economically, technically and environmentally-friendly optimal solution. A promising foundation concept is the hybrid foundation system, which consists of a steel plate attached to the outer side of a hollow steel pipe pile. In this study, the bearing behavior of a large diameter foundation is analyzed using a 3-dimensional finite element (FE) model. Non-linear plastic soil behavior is considered. The results of the numerical simulations are compared to highlight the priority of the hybrid foundation to the conventional monopile foundation.

Keywords: hybrid foundation system, mechanical parameters, plastic soil behaviors, numerical simulations

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Authors: O. J. Jesumoroti, Faridoon, R. Klein, K. A. Iobb, D. Mnkadhla, H. C. Hoppe, P. T. Kaye

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The 1, 3-aryl diketo acids (DKA) based agents represent an important class of HIV integrase (IN) strand transfer inhibitors. In other to study the chelating role of the divalent metal ion in the inhibition of IN strand transfer, we designed and synthesized a series of 2-hydroxy-3-oxo-3-phenyl propionate derivatives with the notion that such compounds could interact with the divalent ion in the active site of IN. The synthetic sequence to the desired compounds involves the concept of Doebner knoevenagel condensation, Fischer esterification and ketohydroxylation using neuclophilic re-oxidant; compounds were characterized by their IR, IHNMR, 13CNMR, HRMS spectroscopic data and melting point determination. Also, molecular docking was employed in this study and it was revealed that there is interaction with the active site of the enzyme. However, there is disparity in the corresponding anti-HIV activity determined by the experimental bioassay. These compounds lack potency at low micromolar concentration when compared to the results of the docking studies. Nevertheless, the results of the study suggest modification of the aryl ring with one or two hydroxyl groups to improve the inhibitory activity.

Keywords: anti-HIV-1 integrase, ketohydroxylation, molecular docking, propionate derivatives

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Authors: Supannika Klangphukhiew, Roongnapa Srichana, Rina Patramanon

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Cortisol has been used as a well-known commercial stress biomarker. A homeostasis response to psychological stress is indicated by an increased level of cortisol produced in hypothalamus-pituitary-adrenal (HPA) axis. Chronic psychological stress contributing to the high level of cortisol relates to several health problems. In this study, the cortisol biosensor was fabricated that mimicked the natural receptors. The artificial antibodies were prepared using molecular imprinted polymer technique that can imitate the performance of natural anti-cortisol antibody with high stability. Cortisol-molecular imprinted polymer (cortisol-MIP) was obtained using the multi-step swelling and polymerization protocol with cortisol as a target molecule combining methacrylic acid:acrylamide (2:1) with bisacryloyl-1,2-dihydroxy-1,2-ethylenediamine and ethylenedioxy-N-methylamphetamine as cross-linkers. Cortisol-MIP was integrated to the sensor. It was coated on the disposable screen-printed carbon electrode (SPCE) for portable electrochemical analysis. The physical properties of Cortisol-MIP were characterized by means of electron microscope techniques. The binding characteristics were evaluated via covalent patterns changing in FTIR spectra which were related to voltammetry response. The performance of cortisol-MIP modified SPCE was investigated in terms of detection range, high selectivity with a detection limit of 1.28 ng/ml. The disposable cortisol biosensor represented an application of MIP technique to recognize steroids according to their structures with feasibility and cost-effectiveness that can be developed to use in point-of-care.

Keywords: stress biomarker, cortisol, molecular imprinted polymer, screen-printed carbon electrode

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Authors: H. Medoukali, B. Zegnini

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Insulation techniques in high-voltage cables rely heavily on chemically synapsed polyethylene. The latter may contain manufacturing defects such as small cavities, for example. The presence of the cavity affects the distribution of the electric field at the level of the insulating layer; this change in the electric field is affected by the presence of different space charge densities within the insulating material. This study is carried out by performing simulations to determine the distribution of the electric field inside the insulator. The simulations are based on the creation of a two-dimensional model of a high-voltage cable of 154 kV using the COMSOL Multiphysics software. Each time we study the effect of changing the space charge density of on the electromechanical Constraints.

Keywords: COMSOL multiphysics, electric field, HVDC, microcavities, space charges, XLPE

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Authors: Desta Gebretekle Shiferaw, Balakrishna Kalluraya

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Oxadiazoles and their derivatives with thioether functionalities represent a new and exciting class of physiologically active heterocyclic compounds. Several molecules with these moieties play a vital role in pharmaceuticals because of their diverse biological activities. This paper describes a new class of 1,3,4- oxadiazole-2-thioethers with acetophenone, coumarin, and N-phenyl acetamide residues (S-alkylation), with the hope that the addition of various biologically active molecules will have a synergistic effect on anticancer activity. The structure of the synthesized title compounds was determined by the combined methods of IR, proton-NMR, carbon-13-NMR, and mass spectrometry. Further, all the newly prepared molecules were assessed against their antioxidant activity. Furthermore, four compounds were assessed for their molecular docking interactions and cytotoxicity activity. The synthesized derivatives have shown moderate antioxidant activity compared to the standard BHA. The IC50 of the tilted molecules (11b, 11c, 13b, and 14b) observed for in vitro anti-cancer activities were 11.20, 15.73, 59.61, and 27.66 g/ml at 72-hour treatment time against the A549 cell lines, respectively. The tested compounds' biological evaluation showed that 11b is the most effective molecule in the series.

Keywords: antioxidant activity, cytotoxicity activity, molecular docking, 1, 3, 4-Oxadiazole-2 thioether derivatives

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Authors: Abdul Hadi Bin Abdol Rahim, Alhassan Salami Tijani

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Hydrogen produced by means of polymer electrolyte membrane electrolyzer (PEME) is one of the most promising methods due to clean and renewable energy source. In the process, some energy loss due to mass transfer through a PEM is caused by diffusion, electro-osmotic drag, and the pressure difference between the cathode channel and anode channel. In PEME water molecules and ionic particles transferred between the electrodes from anode to cathode, Extensive mixing of the hydrogen and oxygen at anode channel due to gases cross-over must be avoided. In recent times the consciousness of safety issue in high pressure PEME where the oxygen mix with hydrogen at anode channel could create, explosive conditions have generated a lot of concern. In this paper, the steady state and simulation analysis of gases crossover in PEME on the temperature and pressure effect are presented. The simulations have been analysis in MATLAB based on the well-known Fick’s Law of molecular diffusion. The simulation results indicated that as temperature increases, there is a significant decrease in operating voltage.

Keywords: diffusion, gases crosover, steady state, Fick’s law

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Authors: Fakhreldin O. Suliman, Alia H. Al-Battashi

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This work explored the interaction of three different imidazoline drugs, naphazoline nitrate (NPH), oxymetazoline hydrochloride (OXY) and xylometazoline hydrochloride (XYL) with two different synthesized cucurbit[n]urils CB[n], cucurbit[7]uril (CB[7]) and cucuribit[8]uril (CB[8]). Three binary inclusion complexes have been investigated in solution and in the solid state. The solid complexes were obtained by lyophilization, whereas the physical mixtures of guests and hosts at a stoichiometric ratio of 1:1 were obtained for each drug. 1HNMR, electrospray ionization mass spectrometry (ESI-MS), and matrix-assisted laser desorption-ionization time-of-flight (MALDI-TOF) mass spectrometry was used to study the complexes prepared in aqueous media. The lyophilized solid complexes were characterized by Fourier transform-infrared spectroscopy (FT-IR), powder X-ray diffractometry (PXRD), thermogravimetric analysis (TGA), and differential scanning calorimetry (DSC). MS, FT-IR and PXRD experimental results established in this work reveal that NPH, OXY and XYL molecules form stable inclusion complexes with the two hosts. The TGA and DSC confirmed the enhancement of the thermal stability of each drug and the production of a thermally stable solid complex. The 1HNMR has shown that the protons of the guests faced shifting in ppm and broadening of their peaks upon the formation of inclusion complexes with the selected CB[n]. The aromatic protons of the guest exhibited the highest changes in the chemical shifts and shape of the NMR peaks, suggesting their inclusion into the cavity of the CB[n]. The diffusion coefficients (D), developed from the diffusion-controlled NMR Spectroscopy (DOSY) measurements, for the complexation of the selected imidazoline drugs with CB[7] and CB[8], were decreased in the presence of hosts compared to the free guests indicating the formation of the guest-host adduct. Furthermore, we conducted molecular dynamic simulations and quantum mechanics calculations on these complexes. The results of the theoretical study corroborate the experimental findings and have also shed light on the mechanism of inclusion of the guests into the two hosts. This study generates initial data for potential drug delivery or drug formulation systems for these three selected imidazoline drug compounds based on their inclusion into the CB[n] cavities.

Keywords: cucurbit[n]urils, imidazoline, inclusion complexes, molecular dynamics, DFT calculations, mass spectrometry

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Authors: Giselle Maggie-Fer Castañeda Lozano

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The main objective of this research was to explore the role of neural network architectures in simulating behavioral phenomena as a potential explanation for selective associations, specifically related to biological constraints on learning. Biological constraints on learning refer to the limitations observed in conditioning procedures, where learning is expected to occur. The study involved simulations of five different experiments exploring various phenomena and sources of biological constraints in learning. These simulations included the interaction between response and reinforcer, stimulus and reinforcer, specificity of stimulus-reinforcer associations, species differences, neuroanatomical constraints, and learning in uncontrolled conditions. The overall results demonstrated that by manipulating neural network architectures, conditions can be created to model and explain diverse biological constraints frequently reported in comparative psychology literature as learning typicities. Additionally, the simulations offer predictive content worthy of experimental testing in the pursuit of new discoveries regarding the specificity of learning. The implications and limitations of these findings are discussed. Finally, it is suggested that this research could inaugurate a line of inquiry involving the use of neural networks to study biological factors in behavior, fostering the development of more ethical and precise research practices.

Keywords: comparative psychology, connectionism, conditioning, experimental analysis of behavior, neural networks

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Authors: Naseem Uddin

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Impinging jets are used in variety of engineering and industrial applications. This paper is based on numerical simulations of heat transfer by turbulent impinging jet with velocity field excitations using different Reynolds Averaged Navier-Stokes Equations models. Also Detached Eddy Simulations are conducted to investigate the differences in the prediction capabilities of these two simulation approaches. In this paper the excited jet is simulated in non-commercial CFD code OpenFOAM with the goal to understand the influence of dynamics of impinging jet on heat transfer. The jet’s frequencies are altered keeping in view the preferred mode of the jet. The Reynolds number based on mean velocity and diameter is 23,000 and jet’s outlet-to-target wall distance is 2. It is found that heat transfer at the target wall can be influenced by judicious selection of amplitude and frequencies.

Keywords: excitation, impinging jet, natural frequency, turbulence models

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Authors: Bhuvanesh Baniya

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Alzheimer disease is illnesses that are responsible for neuronal cell death and resulting in lifelong cognitive problems. Due to their unclear mechanism, there are no effective drugs available for the treatment. For a long time, herbal drugs have been used as a role model in the field of the drug discovery process. Holy basil in the Indian medicinal system (Ayurveda) is used for several neuronal disorders like insomnia and memory loss for decades. This study aims to identify active components of holy basil as potential inhibitors for the treatment of Alzheimer disease. To fulfill this objective, the Network pharmacology approach, gene ontology, pharmacokinetics analysis, molecular docking, and molecular dynamics simulation (MDS) studies were performed. A total of 7 active components in holy basil, 12 predicted neurodegenerative targets of holy basil, and 8063 Alzheimer-related targets were identified from different databases. The network analysis showed that the top ten targets APP, EGFR, MAPK1, ESR1, HSPA4, PRKCD, MAPK3, ABL1, JUN, and GSK3B were found as significant target related to Alzheimer disease. On the basis of gene ontology and topology analysis results, APP was found as a significant target related to Alzheimer’s disease pathways. Further, the molecular docking results to found that various compounds showed the best binding affinities. Further, MDS top results suggested could be used as potential inhibitors against APP protein and could be useful for the treatment of Alzheimer’s disease.

Keywords: holy basil, network pharmacology, neurodegeneration, active phytochemicals, molecular docking and simulation

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Authors: Mojtaba Mirmontazemi, Habibollah Dadgar

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Bone is the most common metastasis site in some advanced malignancies, such as prostate and breast cancer. Bone metastasis generally indicates fewer prognostic factors in these patients. Different radiological and molecular imaging modalities are used for detecting bone lesions. Molecular imaging including computed tomography, magnetic resonance imaging, planar bone scintigraphy, single-photon emission tomography, and positron emission tomography as noninvasive visualization of the biological occurrences has the potential to exact examination, characterization, risk stratification and comprehension of human being diseases. Also, it is potent to straightly visualize targets, specify clearly cellular pathways and provide precision medicine for molecular targeted therapies. These advantages contribute implement personalized treatment for each patient. Currently, NaF PET/CT has significantly replaced standard bone scintigraphy for the detection of bone metastases. On one hand, 68Ga-PSMA PET/CT has gained high attention for accurate staging of primary prostate cancer and restaging after biochemical recurrence. On the other hand, FDG PET/CT is not commonly used in osseous metastases of prostate and breast cancer as well as its usage is limited to staging patients with aggressive primary tumors or localizing the site of disease. In this article, we examine current studies about FDG, NaF, and PSMA PET/CT images in bone metastases diagnostic utility and assess response to treatment in patients with breast and prostate cancer.

Keywords: skeletal metastases, fluorodeoxyglucose, sodium fluoride, molecular imaging, precision medicine, prostate cancer (68Ga-PSMA-11)

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Authors: U. L. Fulco, E. L. Albuquerque, José X. Lima Neto, L. R. Da Silva

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The binding of the nonsteroidal anti-inflammatory drug ibuprofen (IBU) to human serum albumin (HSA) is investigated using density functional theory (DFT) calculations within a fragmentation strategy. Crystallographic data for the IBU–HSA supramolecular complex shows that the ligand is confined to a large cavity at the subdomain IIIA and at the interface between the subdomains IIA and IIB, whose binding sites are FA3/FA4 and FA6, respectively. The interaction energy between the IBU molecule and each amino acid residue of these HSA binding pockets was calculated using the Molecular Fractionation with Conjugate Caps (MFCC) approach employing a dispersion corrected exchange–correlation functional. Our investigation shows that the total interaction energy of IBU bound to HSA at binding sites of the fatty acids FA3/FA4 (FA6) converges only for a pocket radius of at least 8.5 °A, mainly due to the action of residues Arg410, Lys414 and Ser489 (Lys351, Ser480 and Leu481) and residues in nonhydrophobic domains, namely Ile388, Phe395, Phe403, Leu407, Leu430, Val433, and Leu453 (Phe206, Ala210, Ala213, and Leu327), which is unusual. Our simulations are valuable for a better understanding of the binding mechanism of IBU to albumin and can lead to the rational design and the development of novel IBU-derived drugs with improved potency.

Keywords: ibuprofen, human serum albumin, density functional theory, binding energies

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Authors: Hind O. Osman, Tilal Elsaman, Bashir A. Yousef, Esraa Elhadi, Aimun A. E. Ahmed, Eyman Mohamed Eltayib, Malik Suliman Mohamed, Magdi Awadalla Mohamed

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Epilepsy is the most common neurological condition and cause of substantial morbidity and mortality. In the present study, the molecular hybridization tool was adopted to obtain six Schiff bases of isatin and adamantane-1-carbohydrazide (18–23). Then, their anticonvulsant activity was evaluated using a pentylenetetrazole- (PTZ-) induced seizure model using phenobarbitone as a positive control. Our findings showed that compounds 18–23 provided significant protection against PTZ-induced seizure, and maximum activities were associated with compound 23. Moreover, all investigated compounds increased the latency of induced convulsion and reduced the duration of epilepsy, with compound 23 being the best. Interestingly, most of the synthesized molecules showed a reduction in neurological symptoms and severity of the seizure. Molecular docking studies suggest GABA-A receptor as a potential target, and in silico ADME screening revealed that the pharmaceutical properties of compound 23 are within the specified limit. Thus, compound 23 was identified as a promising candidate that warrants further drug discovery processes.

Keywords: isatin and adamantane, anticonvulsant activity, PTZ-induced seizure, molecular docking

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Authors: M. Wasy Akhtar

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Multi-modal film boiling simulations are carried out on adaptive octree grids. The liquid-vapor interface is captured using the volume-of-fluid framework adjusted to account for exchanges of mass, momentum, and energy across the interface. Surface tension effects are included using a volumetric source term in the momentum equations. The phase change calculations are conducted based on the exact location and orientation of the interface; however, the source terms are calculated using the mixture variables to be consistent with the one field formulation used to represent the entire fluid domain. The numerical model on octree representation of the computational grid is first verified using test cases including advection tests in severely deforming velocity fields, gravity-based instabilities and bubble growth in uniformly superheated liquid under zero gravity. The model is then used to simulate both single and multi-modal film boiling simulations. The octree grid is dynamically adapted in order to maintain the highest grid resolution on the instability fronts using markers of interface location, volume fraction, and thermal gradients. The method thus provides an efficient platform to simulate fluid instabilities with or without phase change in the presence of body forces like gravity or shear layer instabilities.

Keywords: boiling flows, dynamic octree grids, heat transfer, interface capturing, phase change

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Authors: Dong Xie, Jun Zhao, Yiming Weng

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One of the challenges in dental cement biomaterials is how to make a restorative with mechanical strengths and wear resistance that are comparable to contemporary dental resin composites. Currently none of the dental cement restoratives has been used in high stress-bearing sites due to their low mechanical strengths and poor wear-resistance. The objective of this study was to synthesize and characterize the poly(alkenoic acid)s with different molecular structures, use these polymers to formulate a dental cement restorative, and study the effect of molecular structures on reaction kinetics, viscosity, and mechanical strengths of the formed polymers and cement restoratives. In this study, poly(alkenoic acid)s with different molecular structures were synthesized. The purified polymers were formulated with commercial Fuji II LC glass fillers to form the experimental cement restoratives. The reaction kinetics was studied via 1HNMR spectroscopy. The formed restoratives were evaluated using compressive strength, diametral tensile strength, flexural strength, hardness and wear-resistance tests. Specimens were conditioned in distilled water at 37 oC for 24 h prior to testing. Fuji II LC restorative was used as control. The results show that the higher the arm number and initiator concentration, the faster the reaction was. It was also found that the higher the arm number and branching that the polymer had, the lower the viscosity of the polymer in water and the lower the mechanical strengths of the formed restorative. The experimental restoratives were 31-53% in compressive strength, 37-55% in compressive modulus, 80-126% in diametral tensile strength, 76-94% in flexural strength, 4-21% in fracture toughness and 53-96% in hardness higher than Fuji II LC. For wear test, the experimental restoratives were only 5.4-13% of abrasive and 6.4-12% of attritional wear depths of Fuji II LC in each wear cycle. The aging study also showed that all the experimental restoratives increased their strength continuously during 30 days, unlike Fuji II LC. It is concluded that polymer molecular structures have significant and positive impact on mechanical properties of dental cement restoratives.

Keywords: dental materials, polymers, strength, biomaterials

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Authors: Saule Mussabekova

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Forensic investigation of human teeth plays an important role in detection of crime, particularly in cases of personal identification of dead bodies changed by putrefactive processes or skeletonized bodies as well as when finding bodies of unknown persons. 152 teeth have been investigated; 85 of them belonged to men and 67 belonged to women taken from alive people of different age. Teeth have been investigated after extraction. Two types of teeth have been investigated: teeth without integrity violation of dental crown and teeth with different degrees of its violation. Additionally, 517 teeth have been investigated that were collected from dead bodies, 252 of which belonged to women and 265 belonged to men, whatever the cause of death with death limitation from 1 month to 20 years. Isohemagglutinating serums and Coliclons of different series have been used for the research of tooth-group specificity by serological methods according to the AB0 system. Standard protocols of different techniques have been used for DNA purification from teeth (by reagent Chelex 100 produced by Bio-Rad using reagent kit 'DNA IQTM System' produced by Promega company (USA) and using columns 'QIAamp DNA Investigator Kit' produced by Qiagen company). Results of comparative forensic investigation of human teeth using serological and molecular genetic methods have shown that use of serological methods for forensic identification is sensible only in cases of preselection prior to the next molecular genetic investigation as well as in cases of impossibility of corresponding genetic investigation for different objective reasons. A number of advantages of methods of molecular genetics in the dental investigation have been marked, particularly in putrefactive changes, in personal identification. Key moments of modern condition of personal identification have been reflected according to dental state. Prospective directions of advance preparation of material have been emphasized for identification of teeth in forensic practice.

Keywords: dental state, forensic identification, molecular genetic analysis, teeth

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Authors: Wael Al-Kouz

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Numerical simulations to study heat transfer and flow characteristics of mixed convection for rarefied gas in a square enclosure are utilized. Effect of the geometry in terms of the location of the inlet and exit openings are investigated. Moreover, effect of Knudsen number on the flow and heat transfer characteristics is illustrated and discussed. Results of the simulations show that there is a configuration that yields better heat transfer. This configuration is found to be the geometry in which the inlet opening is in the top left corner and the exit opening is at the bottom right corner. In addition, it is found that by increasing Knudsen number, Nusselt number will decrease.

Keywords: Knudsen number, mixed convection, rarefied gas, square enclosure

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Authors: Ivana Čavlina Tomašević, Višnjica Vučetić, Maja Telišman Prtenjak, Barbara Malečić

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The Split wildfire on the mid-Adriatic Coast in July 2017 is one of the most severe wildfires in Croatian history, given the size and unexpected fire behavior, and it is used in this research as a case study to run the Weather Research and Forecasting Spread Fire (WRF SFIRE) model. This coupled fire-atmosphere model was successfully run for the first time ever for one Croatian wildfire case. Verification of coupled simulations was possible by using the detailed reconstruction of the Split wildfire. Specifically, precise information on ignition time and location, together with mapped fire progressions and spotting within the first 30 hours of the wildfire, was used for both – to initialize simulations and to evaluate the model’s ability to simulate fire’s propagation and final fire scar. The preliminary simulations were obtained using high-resolution vegetation and topography data for the fire area, additionally interpolated to fire grid spacing at 33.3 m. The results demonstrated that the WRF SFIRE model has the ability to work with real data from Croatia and produce adequate results for forecasting fire spread. As the model in its setup has the ability to include and exclude the energy fluxes between the fire and the atmosphere, this was used to investigate possible fire-atmosphere interactions during the Split wildfire. Finally, successfully coupled simulations provided the first numerical evidence that a wildfire from the Adriatic coast region can modify the dynamical structure of the surrounding atmosphere, which agrees with observations from fire grounds. This study has demonstrated that the WRF SFIRE model has the potential for operational application in Croatia with more accurate fire predictions in the future, which could be accomplished by inserting the higher-resolution input data into the model without interpolation. Possible uses for fire management in Croatia include prediction of fire spread and intensity that may vary under changing weather conditions, available fuels and topography, planning effective and safe deployment of ground and aerial firefighting forces, preventing wildland-urban interface fires, effective planning of evacuation routes etc. In addition, the WRF SFIRE model results from this research demonstrated that the model is important for fire weather research and education purposes in order to better understand this hazardous phenomenon that occurs in Croatia.

Keywords: meteorology, agrometeorology, fire weather, wildfires, couple fire-atmosphere model

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Authors: C. Labate, M. P. De Santo, G. Lombardo, R. Barberi, M. Lombardo, N. M. Ziebarth

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In the past decades, the importance of corneal biomechanics in the normal and pathological functions of the eye has gained its credibility. In fact, the mechanical properties of biological tissues are essential to their physiological function. We are convinced that an improved understanding of the nanomechanics of corneal tissue is important to understand the basic molecular interactions between collagen fibrils. Ultimately, this information will help in the development of new techniques to cure ocular diseases and in the development of biomimetic materials. Therefore, nanotechnology techniques are powerful tools and, in particular, Atomic Force Microscopy has demonstrated its ability to reliably characterize the biomechanics of biological tissues either at the micro- or nano-level. In the last years, we have investigated the mechanical anisotropy of the human corneal stroma at both the tissue and molecular levels. In particular, we have focused on corneal cross-linking, an established procedure aimed at slowing down or halting the progression of the disease known as keratoconus. We have obtained the first evidence that riboflavin/UV-A corneal cross-linking induces both an increase of the elastic response and a decrease of the viscous response of the most anterior stroma at the scale of stromal molecular interactions.

Keywords: atomic force spectroscopy, corneal stroma, cross-linking, viscoelasticity

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Authors: Surbhi Rani, Sunita Gakkhar

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The four-dimensional food web system consisting of two prey species for a generalist middle predator and a top predator is proposed and investigated. The middle predator is predating both the prey species with a modified Holling type-II functional response. The food web model is found to be well-posed, bounded, and dissipative. The proposed model's essential dynamical features are studied in terms of local stability. The four species' survival is explored, and persistence conditions are established. The numerical simulations reveal the persistence in the form of a chaotic attractor or stable focus. The conclusion is that providing additional food to the middle predator may help to control the food chain's chaos.

Keywords: predator-prey model, existence of equilibrium points, local stability, chaos, numerical simulations

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Authors: K. R. Guna, Aldin Justin Sundararaj, B. C. Pillai, A. N. Subash

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A systematic study has been made for ignition delay times measurement behind a reflected shock wave for the low molecular weight hydrocarbon fuel in argon simulated gas mixtures. The low molecular hydrocarbon fuel–oxygen was diluted with argon for desired concentration is taken for the study. The suitability of the shock tube for measuring the ignition delay time is demonstrated by measuring the ignition delay for the liquefied petroleum gas for equivalence ratios (ф=0.5 & 1) in the temperature range 1150-1650 K. The pressure range was fixed from 5-15 bar. The ignition delay was measured by recording the ignition-induced pressure jump and emission from CH radical simultaneously. From conducting experiments, it was found that the ignition delay time for liquefied petroleum gas reduces with increase in temperature. The shock tube was calibrated for ethane-oxygen gas mixture and the results obtained from this study is compared with the earlier reported values and found to be comparably well suited for the measurement of ignition delay times. The above work was carried out using the shock tube facility at propulsion and high enthalpy laboratory, Karunya University.

Keywords: ignition delay, LPG, reflected shock, shock wave

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Authors: Imran Muhammad

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The main cause of infectious disease in the modern world is Mycobacterium Tuberculosis (MT). To combat tuberculosis, new and efficient drugs are an urgent need in the modern world. Schif bases are potent for their biological pharmacophore activity. Thus we selected different Vanillin-based Schiff bases for their binding activity against target enzymes of Mycobacterium tuberculosis that is (DprE1 (decaprenyl phosphoryl-β-D-ribose 2′-epimerase), and DNA gyrase subunit-A), using molecular docking. We evaluate the inhibition potential, interaction, and binding mode of these compounds with the target enzymes.

Keywords: schiff bases, tuberculosis, DNA gyrase, DprE1, docking

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Authors: Hamed Sanei, Mohammad Bagher Ayani

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Optimizations of Plate Heat Exchangers (PHS) have received great attention in the past decade. In this study, heat transfer and pressure drop coefficients are compared for rectangular and circular PHS employing numerical simulations. Plates are designed to have equivalent areas. Simulations were implemented to investigate the efficiency of PHSs considering heat transfer, friction factor and pressure drop. Amount of heat transfer and pressure drop was obtained for different range of Reynolds numbers. These two parameters were compared with aim of F "weighting factor correlation". In this comparison, the minimum amount of F indicates higher efficiency. Results reveal that the F value for rectangular shape is less than circular plate, and hence using rectangular shape of PHS is more efficient than circular one. It was observed that, the amount of friction factor is correlated to the Reynolds numbers, such that friction factor decreased in both rectangular and circular plates with an increase in Reynolds number. Furthermore, such simulations revealed that the amount of heat transfer in rectangular plate is more than circular plate for different range of Reynolds numbers. The difference is more distinct for higher Reynolds number. However, amount of pressure drop in circular plate is less than rectangular plate for the same range of Reynolds numbers which is considered as a negative point for rectangular plate efficiency. It can be concluded that, while rectangular PHSs occupy more space than circular plate, the efficiency of rectangular plate is higher.

Keywords: Chevron corrugated plate heat exchanger, heat transfer, friction factor, Reynolds numbers

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Authors: Samy Madbouly

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The relaxation behavior of biorenewable castor oil-based polyurethane-lignin thin films synthesized in homogenous waterborne dispersions was investigated as a function of concentration at different temperatures and frequencies using broadband dielectric relaxation spectroscopy (BDRS). The molecular dynamics of the glass relaxation process and the local relaxation process of the PU-LS thin films were studied over a wide range of temperatures (-70 to 30 ℃) and frequencies (5 × 10−2 to 0.5 × 107 Hz) for different lignin concentration. Four relaxation processes have been observed namely; ?-, β-, γ-relaxations and ionic conductivity for pure castor oil-based PU and castor oil-lignin-based PU thin films at different temperatures and frequencies ranges. The Vogel-Fulcher-Tammann equation was found to be well described the temperature dependence of the characteristic relaxation times of the ?-relaxation process. However, on the other hand, the molecular dynamics of both β- and γ-relaxation processes were given by the Arrhenius equation. The incorporation of lignin into the castor oil-based PU significantly increased the glass transition temperature and primitivity of the thin films. In addition, the broadness, intensity, and molecular dynamics of the only observed ?-relaxation process were found to be strongly dependent on lignin concentration.

Keywords: castor oil, lignin, polyurethane, dielectric, dispersions

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Authors: A. W. J. Wong, I. H. Ibrahim

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Increasing urbanisation has driven building designers to incorporate natural ventilation in the designs of sustainable buildings. This project utilises Computational Fluid Dynamics (CFD) to investigate the natural ventilation of an academic building, SIT@SP, using an assessment criterion based on daily mean temperature and mean velocity. The areas of interest are the pedestrian level of first and fourth levels of the building. A reference case recommended by the Architectural Institute of Japan was used to validate the simulation model. The validated simulation model was then used for coupled simulations on SIT@SP and neighbouring geometries, under two wind speeds. Both steady and transient simulations were used to identify differences in results. Steady and transient results are agreeable with the transient simulation identifying peak velocities during flow development. Under a lower wind speed, the first level was sufficiently ventilated while the fourth level was not. The first level has excessive wind velocities in the higher wind speed and the fourth level was adequately ventilated. Fourth level flow velocity was consistently lower than those of the first level. This is attributed to either simulation model error or poor building design. SIT@SP is concluded to have a sufficiently ventilated first level and insufficiently ventilated fourth level. Future works for this project extend to modifying the urban geometry, simulation model improvements, evaluation using other assessment metrics and extending the area of interest to the entire building.

Keywords: buildings, CFD Simulations, natural ventilation, urban airflow

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Authors: Richard Tanaka, Ying Zhu

Abstract:

This paper studies a few randomized algorithms in application-layer peer-to-peer networks. The significant gain in scalability and resilience that peer-to-peer networks provide has made them widely used and adopted in many real-world distributed systems and applications. The unique properties of peer-to-peer networks make them particularly suitable for randomized algorithms such as random walks and gossip algorithms. Instead of simulations of peer-to-peer networks, we leverage the Docker virtual container technology to develop implementations of the peer-to-peer networks and these distributed randomized algorithms running on top of them. We can thus analyze their behaviour and performance in realistic settings. We further consider the problem of identifying high-risk bottleneck links in the network with the objective of improving the resilience and reliability of peer-to-peer networks. We propose a randomized algorithm to solve this problem and evaluate its performance by simulations.

Keywords: distributed randomized algorithms, peer-to-peer networks, virtual container technology, resilient networks

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Authors: Daniel Micallef, Damien Bounaudet, Robert N. Farrugia, Simon P. Borg, Vincent Buhagiar, Tonio Sant

Abstract:

The physical effects of upstream flow obstructions such as vegetation on cross-ventilation phenomena of a building are important for issues such as indoor thermal comfort. Modelling such effects in Computational Fluid Dynamics simulations may also be challenging. The aim of this work is to establish the cross-ventilation jet behaviour in such complex terrain conditions as well as to provide guidelines on the implementation of CFD numerical simulations in order to model complex terrain features such as vegetation in an efficient manner. The methodology consists of onsite measurements on a test cell coupled with numerical simulations. It was found that the cross-ventilation flow is highly turbulent despite the very low velocities encountered internally within the test cells. While no direct measurement of the jet direction was made, the measurements indicate that flow tends to be reversed from the leeward to the windward side. Modelling such a phenomenon proves challenging and is strongly influenced by how vegetation is modelled. A solid vegetation tends to predict better the direction and magnitude of the flow than a porous vegetation approach. A simplified terrain model was also shown to provide good comparisons with observation. The findings have important implications on the study of cross-ventilation in complex terrain conditions since the flow direction does not remain trivial, as with the traditional isolated building case.

Keywords: complex terrain, cross-ventilation, wind driven ventilation, wind resource, computational fluid dynamics, CFD

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Authors: Mera-Martínez Daniela

Abstract:

Dendropsophus minutus, is a species distributed in South America including the slopes of the Andes, the Amazon basin, forests of southeastern Brazil and in Guyana where tropical forests are characteristic. The relationship of amphibians found in this locality is evidenced by molecular markers, with the objective of analyzing if the geographic distance is influencing the structure of the populations of D. minutus in Guyana; we analyzed 65 sequences from the 3 localities of Guyana where haplotype networks, Mantel Test and phylogeny were realized to know the influence. It was evidenced that there is a haplotypic difference in the locality of Guyana compared to Suriname and French Guyana, but this does not have a correlation with the geographic distance, but this one can be influenced by the conditions of the places.

Keywords: phylogeography, Dendropsophus, geographic distance, molecular markers

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Authors: Anna Dziubinska

Abstract:

The article presents the results of numerical simulations of the new forging process of the automotive connector forging from cast preform. The high-strength ZK60 alloy (belonging to the Mg-Zn-Zr group of Mg alloys) was selected for numerical tests. Currently, this part of the industry is produced by multi-stage forging consisting of operations: bending, preforming, and finishing. The use of the cast preform would enable forging this component in one operation. However, obtaining specific mechanical properties requires inducing a certain level of strain within the forged part. Therefore, the design of the preform, its shape, and volume are of paramount importance. In work presented in this article, preforms of different shapes were designed and assessed using Finite Element (FE) analysis. The research was funded by the Polish National Agency for Academic Exchange within the framework of the Bekker programme.

Keywords: automotive connector, forging, magnesium alloy, numerical simulation, preform, ZK60

Procedia PDF Downloads 121