Search results for: molecular spring

Authors: Sahriye Sonmez, Sedat Citak

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The objective of this study was to evaluate the effects of different organic manures on antioxidant activity, vitamin C and nitrate concentrations of broccoli (Brassica oleracea L. var italica) plants. For this purpose, broccoli plants were grown on open field conditions in 2 successive years (2011-2013) including 4 different seasons [(Spring 1 (March-June, 2011), Autumn 1 (September 2011-January 2012), Spring 2 (March-June, 2012), Autumn 2 (September 2012-January 2013)]. Organic manures (Farm manure (FM), vermicompost (VC) and leonardite (L) and its mixture (50 % FM+50% L, 50 % VC+50% FM, 50% L+50% VC and 33% FM+33% VC+33% L), one chemical fertilizer and one control, collectively 9 applications was investigated. The results indicated that the vitamin C concentrations of broccoli plants ranged from 31.4-55.8 mg/100 g, 43-631 mg/kg in nitrate concentrations and 11.0-56.7 mg/ml as IC50 inhibition values in antioxidant activities of broccoli plants. Also, it was determined that the effective applications were at the 50 % VC+50% FM for vitamin C concentrations, at the chemical fertilizer for nitrate concentrations and at the 100 % FM for antioxidant activities.

Keywords: broccoli, chemical fertilizer, farm manure, leonardite, vermicompost

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Authors: Zeeshan Ahmed, Ajinkya Sarode, Pratik Basarkar, Atul Bhargav, Debjyoti Banerjee

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The use of CO₂ in oil recovery and in CO₂ capture and storage is gaining traction in recent years. These applications involve heat transfer between CO₂ and the base fluid, and hence, there arises a need to improve the thermal conductivity of CO₂ to increase the process efficiency and reduce cost. One way to improve the thermal conductivity is through nanoparticle addition in the base fluid. The nanofluid model in this study consisted of copper (Cu) nanoparticles in varying concentrations with CO₂ as a base fluid. No experimental data are available on thermal conductivity of CO₂ based nanofluid. Molecular dynamics (MD) simulations are an increasingly adopted tool to perform preliminary assessments of nanoparticle (NP) fluid interactions. In this study, the effect of the formation of a nanolayer (or molecular layering) at the gas-solid interface on thermal conductivity is investigated using equilibrium MD simulations by varying NP diameter and keeping the volume fraction (1.413%) of nanofluid constant to check the diameter effect of NP on the nanolayer and thermal conductivity. A dense semi-solid fluid layer was seen to be formed at the NP-gas interface, and the thickness increases with increase in particle diameter, which also moves with the NP Brownian motion. Density distribution has been done to see the effect of nanolayer, and its thickness around the NP. These findings are extremely beneficial, especially to industries employed in oil recovery as increased thermal conductivity of CO₂ will lead to enhanced oil recovery and thermal energy storage.

Keywords: copper-CO2 nanofluid, molecular dynamics simulation, molecular interfacial layer, thermal conductivity

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Authors: Ömer Tamer, Davut Avcı, Yusuf Atalay

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Novel picolinate complex of manganese(II) ion, [Mn(pic)2] [pic: picolinate or 2-pyridinecarboxylate], was prepared and fully characterized by single crystal X-ray structure determination. The manganese(II) complex was characterized by FT-IR, FT-Raman and UV–Vis spectroscopic techniques. The C=O, C=N and C=C stretching vibrations were found to be strong and simultaneously active in IR and spectra. In order to support these experimental techniques, density functional theory (DFT) calculations were performed at Gaussian 09W. Although the supramolecular interactions have some influences on the molecular geometry in solid state phase, the calculated data show that the predicted geometries can reproduce the structural parameters. The molecular modeling and calculations of IR, Raman and UV-vis spectra were performed by using DFT levels. Nonlinear optical (NLO) properties of synthesized complex were evaluated by the determining of dipole moment (µ), polarizability (α) and hyperpolarizability (β). Obtained results demonstrated that the manganese(II) complex is a good candidate for NLO material. Stability of the molecule arising from hyperconjugative interactions and charge delocalization was analyzed using natural bond orbital (NBO) analysis. The highest occupied and the lowest unoccupied molecular orbitals (HOMO and LUMO) which is also known the frontier molecular orbitals were simulated, and obtained energy gap confirmed that charge transfer occurs within manganese(II) complex. Molecular electrostatic potential (MEP) for synthesized manganese(II) complex displays the electrophilic and nucleophilic regions. From MEP, the the most negative region is located over carboxyl O atoms while positive region is located over H atoms.

Keywords: DFT, picolinate, IR, Raman, nonlinear optic

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Authors: Lidija R. Jevrić, Sanja O. Podunavac-Kuzmanović, Strahinja Z. Kovačević

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This study considers the selection of the most suitable in silico molecular descriptors that could be used for s-triazine pesticides characterization. Suitable descriptors among topological, geometrical and physicochemical are used for quantitative structure-retention relationships (QSRR) model establishment. Established models were obtained using linear regression (LR) and multiple linear regression (MLR) analysis. In this paper, MLR models were established avoiding multicollinearity among the selected molecular descriptors. Statistical quality of established models was evaluated by standard and cross-validation statistical parameters. For detection of similarity or dissimilarity among investigated s-triazine pesticides and their classification, principal component analysis (PCA) and hierarchical cluster analysis (HCA) were used and gave similar grouping. This study is financially supported by COST action TD1305.

Keywords: chemometrics, classification analysis, molecular descriptors, pesticides, regression analysis

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Authors: Alexis D'Agostino, Celeste Sununtunasuk, Jack Fiedler

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Background: Iron-folic acid (IFA) supplementation during antenatal care (ANC) has existed in many countries for decades. Despite this, low national coverage persists and women do not often consume appropriate amounts during pregnancy. USAID’s SPRING Project investigated pregnant women’s access to, and consumption of, IFA tablets through ANC. Cross-country analysis provided a global picture of the state of IFA-supplementation, while country-specific results noted key contextual issues, including geography, wealth, and ANC attendance. The analysis can help countries prioritize strategies for systematic performance improvements within one of the most common micronutrient supplementation programs aimed at reducing maternal anemia. Methodology: Using falter point analysis on Demographic and Health Survey (DHS) data collected from 162,958 women across 22 countries, SPRING identified four sequential falter points (ANC attendance, IFA receipt or purchase, IFA consumption, and number of tablets taken) where pregnant women fell out of the IFA distribution structure. SPRING analyzed data on IFA intake from DHS surveys with women of reproductive age. SPRING disaggregated these data by ANC participation during the most recent pregnancy, residency, and women’s socio-economic status. Results: Average sufficient IFA tablet use across all countries was only eight percent. Even in the best performing countries, only about one-third of pregnant women consumed 180 or more IFA tablets during their most recent pregnancy. ANC attendance was an important falter point for a quarter of women across all countries (with highest falter rates in Democratic Republic of the Congo, Nigeria, and Niger). Further analysis reveals patterns, with some countries having high ANC coverage but low IFA provision during ANC (DRC and Haiti), others having high ANC coverage and IFA provision but few women taking any tablets (Nigeria and Liberia), and countries that perform well in ANC, supplies, and initial consumption but where very few women consume the recommended 180 tablets (Malawi and Cambodia). Country-level analysis identifies further patterns of supplementation. In Indonesia, for example, only 62% of women in the poorest quintile took even one IFA tablet, while 86% of the wealthiest women did. This association between socioeconomic status and IFA intake held across nearly all countries where these data are available and was also visible in rural/urban comparisons. Analysis of ANC attendance data also suggests that higher numbers of ANC visits are associated with higher tablet intake. Conclusions: While it is difficult to disentangle which specific aspects of supply or demand cause the low rates of consumption, this tool allows policy-makers to identify major bottlenecks to scaling-up IFA supplementation during ANC. In turn, each falter point provides possible explanations of program performance and helps strategically identify areas for improved IFA supplementation. For example, improving the delivery of IFA supplementation in Ethiopia relies on increasing access to ANC, but also on identifying and addressing program gaps in IFA supply management and health workers’ practices in order to provide quality ANC services. While every country requires a customized approach to improving IFA supplementation, the multi-country analysis conducted by SPRING is a helpful first step in identifying country bottlenecks and prioritizing interventions.

Keywords: iron and folic acid, supplementation, antenatal care, micronutrient

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Authors: Maedeh Rahimnejad, Bahman Vahidi, Bahman Ebrahimi Hoseinzadeh, Fatemeh Yazdian, Puria Motamed Fath, Roghieh Jamjah

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Introduction: The intensive labor and high cost of developing new vehicles for controlled drug delivery highlights the need for a change in their discovery process. Computational models can be used to accelerate experimental steps and control the high cost of experiments. Methods: In this work, to better understand the interaction of anti-cancer drug and the nanocarrier with the cell membrane, we have done molecular dynamics simulation using NAMD. We have chosen paclitaxel for the drug molecule and dipalmitoylphosphatidylcholine (DPPC) as a natural phospholipid nanocarrier. Results: Next, center of mass (COM) between molecules and the van der Waals interaction energy close to the cell membrane has been analyzed. Furthermore, the simulation results of the paclitaxel interaction with the cell membrane and the interaction of DPPC as a nanocarrier loaded by the drug with the cell membrane have been compared. Discussion: Analysis by molecular dynamics (MD) showed that not only the energy between the nanocarrier and the cell membrane is low, but also the center of mass amount decreases in the nanocarrier and the cell membrane system during the interaction; therefore they show significantly better interaction in comparison to the individual drug with the cell membrane.

Keywords: anti-cancer drug, center of mass, interaction energy, molecular dynamics simulation, nanocarrier

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Authors: M. Zemouli, K. Amara, M. Elkeurti, Y. Benallou

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We present the molecular dynamic simulations results of the structural and dynamical properties of the zinc-blende GaBi over a wide range of temperature (300-1000) K. Our simulation where performed in the framework of the three-body Tersoff potential, which accurately reproduces the lattice constants and elastic constants of the GaBi. A good agreement was found between our calculated results and the available theoretical data of the lattice constant, the bulk modulus and the cohesive energy. Our study allows us to predict the thermodynamic properties such as the specific heat and the lattice thermal expansion. In addition, this method allows us to check its ability to predict the phase transition of this compound. In particular, the transition pressure to the rock-salt phase is calculated and the results are compared with other available works.

Keywords: Gallium compounds, molecular dynamics simulations, interatomic potential thermodynamic properties, structural phase transition

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Authors: Koo-Yeon Kim, Eun-Hye Kim, Tae-Il Son

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Epidermal Growth Factor (EGF, Mw=6,045) has been reported to have high efficiency of wound repair and anti-wrinkle effect. However, the half-life of EGF in the body is too short to exert the biological activity effectively when applied in free form. Growth Factors can be stabilized by immobilization with carbohydrates from thermal and proteolytic degradation. Low molecular weight chitosan (LMCS) and its derivate prepared by hydrogen peroxide has high solubility. LM6A6DC was successfully prepared as a reactive carbohydrate for the stabilization of EGF by the reactions of LMCS with alkalization, tosylation, azidation and reduction. The structure of LM6A6DC was confirmed by FT-IR, 1H NMR and elementary analysis. For enhancing the stability of free EGF, EGF was attached with LM6A6DC by using water-soluble carbodiimide. EGF-LM6A6DC conjugates did not show any cytotoxicity on the Normal Human Dermal Fibroblast(NHDF) 3T3 proliferation at least under 100 ㎍/㎖. In the result, it was considered that LM6A6DC is suitable to immobilize of growth factor.

Keywords: epidermal growth factor (EGF), low-molecular-weight chitosan, immobilization

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Authors: M. Dehestani, M. Ghasemi-Kooch

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In this work, adsorption of chlorophylls a and b pigments in aqueous solution on the inner and outer surfaces of single-walled carbon nanotube (SWCNT) has been studied using molecular dynamics simulation. The linear interaction energy algorithm has been used to calculate the binding free energy. The results show that the adsorption of two pigments is fine on the both positions. Although there is the close similarity between these two pigments, their interaction with the nanotube is different. This result is useful to separate these pigments from one another. According to interaction energy between the pigments and carbon nanotube, interaction between these pigments-SWCNT on the inner surface is stronger than the outer surface. The interaction of SWCNT with chlorophylls phytol tail is stronger than the interaction of SWCNT with porphyrin ring of chlorophylls.

Keywords: adsorption, chlorophyll, interaction, molecular dynamics simulation, nanotube

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Authors: M. Zemouli, K. Amara, M. Elkeurti, Y. Benallou

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We present a theoretical study of the structural, elastic and thermodynamic properties of the zinc-blende AlBi for a wide temperature range. The simulation calculation is performed in the framework of the molecular dynamics method using the three-body Tersoff potential which reproduces provide, with reasonable accuracy, the lattice constants and elastic constants. Our results for the lattice constant, the bulk modulus and cohesive energy are in good agreement with other theoretical available works. Other thermodynamic properties such as the specific heat and the lattice thermal expansion can also be predicted. In addition, this method allows us to check its ability to predict the phase transition of this compound. In particular, the transition pressure to the rock-salt phase is calculated and the results are compared with other available works.

Keywords: aluminium compounds, molecular dynamics simulations, interatomic potential, thermodynamic properties, structural phase transition

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Authors: D. S. Malatesh, K. J. Ananda, C. Ansar Kamran, K. Ganesh Udupa

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Dirofilaria repens is a mosquito-borne filarioid nematode of dogs and other carnivores and accidentally affects humans. D. repens is reported in many countries, including India. Subcutaneous dirofilariosis caused by D. repens is a zoonotic disease, widely distributed throughout Europe, Asia, and Africa, with higher prevalence reported in dogs from Sri Lanka (30-60%), Iran (61%) and Italy (21-25%). Dirofilariasis in dogs was diagnosed by detection of microfilariae in blood. Identification of different Dirofilaria species was done by using molecular methods like polymerase chain reaction (PCR). Even though many researchers reported molecular evidence of D. repens across India, to our best knowledge there is no data available on molecular diagnosis of D. repens in dogs and its zoonotic implication in Karnataka state a southern state in India. The aim of the present study was to identify the Dirofilaria species occurring in dogs from Karnataka, India. Out of 310 samples screened for the presence of microfilariae using traditional diagnostic methods, 99 (31.93%) were positive for the presence of microfilariae. Based on the morphometry, the microfilariae were identified as D. repens. For confirmation of species, the samples were subjected to PCR using pan filarial primers (DIDR-F1, DIDR-R1) for amplification of internal transcribed spacer region 2 (ITS2) of the ribosomal DNA. The PCR product of 484 base pairs on agarose gel was indicative of D. repens. Hence, a single PCR reaction using pan filarial primers can be used to differentiate filarial species found in dogs. The present study confirms that dirofilarial species occurring in dogs from Karnataka is D. repens and further sequencing studies are needed for genotypic characterization of D. repens.

Keywords: Dirofilaria repens, molecular characterization, polymerase chain reaction, Karnataka, India

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Authors: Hafiz M. Rizwan, Muhammad S. Sajid, Zafar Iqbal, Muhammad Saqib

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Gastro-intestinal (GI) helminths infection in sheep causes a substantial loss in terms of productivity and constitutes serious economic losses in the world. Different types of forages are rich in trace element contents and may act as a natural resource to improve the trace element deficiencies leading to immunity boost-up in general and against gastrointestinal parasitic infections in particular. In the present study, the level of trace elements (Cu, Co, Mn, Zn) determined in sera of different breeds of sheep, available feedstuffs, respective soil samples and their association with GI helminths in Sialkot district, Punjab, Pakistan. Almost similar prevalence of GI helminths was recorded (32.81%) during spring 2015 and (32.55%) during autumn 2014. The parasitic species identified from the microscopically scanned faecal samples of district Sialkot were Fasciola (F.) hepatica, F. gigantica, Haemonchus contortus, Eimeria crandallis, Gongylonema pulchrum, Oesophagostomum sp., Trichuris ovis, Strongyles sp., Cryptosporidium sp. and Trichostrongylus sp. Among variables like age, sex, and breed, only sex was found significant in district Sialkot. A significant (P < 0.05) variation in the concentration of Zn, Cu, Mn, and Co was recorded in collected forages species. Soils of grazing field showed insignificant (P > 0.05) variation among soils of different tehsils of Sialkot district. Statistically, sera of sheep showed no variation (P > 0.05) during autumn 2014, While, variation (P < 0.05) among different tehsils of Sialkot district during spring 2015 except Co. During autumn 2014 the mean concentration of Cu, Zn, and Co in sera was inversely proportional to the mean EPG of sheep while during spring 2015 only Zn was inversely proportional to the mean EPG of sheep. The trace element-rich forages preferably Zn were effective ones against helminths infection. The trace element-rich forages will be recommended for their utilization as an alternate to improve the trace element deficiencies in sheep which ultimately boost up the immunity against gastrointestinal parasitic infections.

Keywords: coprological examination, gastro-intestinal parasites, prevalence, sheep, trace elements

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Authors: Boda Sreenivas, Lyathakula Ravindranath, Kanugula Srishailam, Byru Venkatram Reddy

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Extensive research into the optimized structure and molecular properties of 3-Flouro-2-methylbenzoicacid(FMB), 3-Chloro-2-methoxybenzoicacid (CMB), and 3-Bromo-2-methylbenzoicacid (BMB) was carried out using FT-IR, FT-Raman and UV-Visible spectra, as well as theoretically using the DFT approach with B3LYPfunctional in conjunction with 6-311++G(d,p) basis set. The optimized structure was determined by evaluating torsional scans about free rotation bonds. Structure parameters, harmonic vibrational frequencies, potential energy distribution(PED), and infrared and Raman intensities were computed. The computational results from the DFT approach, such asFT-IR, FT-Raman, and UV-Visible spectra, were compared with the experimental results and found good agreement. Observed and calculated frequencies agreed with an rms error of 8.42, 6.60, and 6.95 cm-1 for FMB, CMB, and BMB, respectively. Unambiguous vibrational assignments were made for all fundamentals using PED and eigenvectors. The electronic HOMO-LUMO, H-bonding, and strong conjugative interactions across different molecular entities are discussed using experimental and simulated Ultraviolet-Visible spectra. The title molecules' molecular properties such as dipole moment, mean polarizability, and first-order hyperpolarizability, were calculated to study their non-linear optical (NLO) behavior. The chemical reactivity descriptors and mapped electrostatic surface potential (MESP) were also evaluated. Natural bond orbital (NBO) analysis was used to examine the stability of molecules resulting from hyperconjugative interactions and charge delocalization.

Keywords: ftir/raman spectra, DFT, NLO, homo-lumo, NBO, halogenated benzoic acids

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Authors: M. Dehestani, F. Kamali, M. Klantari Pour, L. Zeidabadi-Nejad

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Chemical bonding between polyethylene glycol (PEG) with pharmaceutical proteins called pegylation is one of the most effective methods of improving the pharmacological properties. The covalent attachment of polyethylene glycol (PEG) to proteins will increase their pharmacologic properties. For the formation of a combination of pegylated protein should first be activated PEG and connected to the protein. Interferons(IFNs) are a family of cytokines which show antiviral effects in front of the biological and are responsible for setting safety system. In this study, the nature and properties of the interaction between active positions of IFNs and polyethylene glycol have been investigated using molecular dynamics simulation. The main aspect of this theoretical work focuses on the achievement of valuable data on the reaction pathways of PEG-IFNs and the transition state energy. Our results provide a new perspective on the interactions, chemical properties and reaction pathways between IFNs and PEG.

Keywords: interaction, interferons, molecular dynamics simulation, polyethylene glycol

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Authors: Mahdi Asghari

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The cavitation phenomenon is the formation and production of micro-bubbles and eventually the bursting of the micro-bubbles inside the liquid fluid, which results in localized high pressure and temperature, causing physical and chemical fluid changes. This pressure and temperature are predicted to be 2000 atmospheres and 5000 °C, respectively. As a result of small bubbles bursting from this process, temperature and pressure increase momentarily and locally, so that the intensity and magnitude of these temperatures and pressures provide the energy needed to break the molecular bonds of heavy compounds such as fuel oil. In this paper, we study the theory of cavitation and the methods of cavitation production by acoustic and hydrodynamic methods and the necessary mechanical equipment and reactors for industrial application of the hydrodynamic cavitation method to break down the molecular bonds of the fuel oil and convert it into useful and economical products.

Keywords: Cavitation, Hydrodynamic Cavitation, Cavitation Reactor, Fuel Oil

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Authors: A. Rezaei, M. Huisman, W. Van Paepegem

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Atomic interactions in molecular systems are mainly studied by particle mechanics. Nevertheless, researches have also put on considerable effort to simulate them using continuum methods. In early 2000, simple equivalent finite element models have been developed to study the mechanical properties of carbon nanotubes and graphene in composite materials. Afterward, many researchers have employed similar structural simulation approaches to obtain mechanical properties of nanostructured materials, to simplify interface behavior of fiber-reinforced composites, and to simulate defects in carbon nanotubes or graphene sheets, etc. These structural approaches, however, are limited to small deformations due to complicated local rotational coordinates. This article proposes a method for the finite element simulation of molecular mechanics. For ease in addressing the approach, here it is called Structural Finite Element Molecular Modeling (SFEMM). SFEMM method improves the available structural approaches for large deformations, without using any rotational degrees of freedom. Moreover, the method simulates molecular conformation, which is a big advantage over the previous approaches. Technically, this method uses nonlinear multipoint constraints to simulate kinematics of the atomic multibody interactions. Only truss elements are employed, and the bond potentials are implemented through constitutive material models. Because the equilibrium bond- length, bond angles, and bond-torsion potential energies are intrinsic material parameters, the model is independent of initial strains or stresses. In this paper, the SFEMM method has been implemented in ABAQUS finite element software. The constraints and material behaviors are modeled through two Fortran subroutines. The method is verified for the bond-stretch, bond-angle and bond-torsion of carbon atoms. Furthermore, the capability of the method in the conformation simulation of molecular structures is demonstrated via a case study of a graphene sheet. Briefly, SFEMM builds up a framework that offers more flexible features over the conventional molecular finite element models, serving the structural relaxation modeling and large deformations without incorporating local rotational degrees of freedom. Potentially, the method is a big step towards comprehensive molecular modeling with finite element technique, and thereby concurrently coupling an atomistic domain to a solid continuum domain within a single finite element platform.

Keywords: finite element, large deformation, molecular mechanics, structural method

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Authors: Bakhtishod Matmuratov, Sakhiba Madraximova, Rakhmat Esanov, Alimjan Matchanov

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Studies have been performed to obtain complexes of glycyrrhizic acid and kinetins in a 2:1 ratio. The complex of glycyrrhizic acid and kinetins in a 2:1 ratio was considered evidence of the formation of a molecular complex by determining the molecular masses using chromato-mass spectroscopy and analyzing the IR spectra.

Keywords: monoammonium salt of glycyrrhizic acid, glycyrrhizic acid, supramolecular complex, isomolar series, IR spectroscopy

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Authors: M. Shahina, K. Fakruddin, C. M. Subhan, S. Rangappa

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In this work, two mixtures with equal concentrations of 1) 4ꞌ-(6-(4-(pentylamino) methyl)-3-hydroxyphenoxy) hexyloxy) biphenyl-4-carbonitrile+-4-((4-(hexyloxy) benzylidene) amino) phenyl 4-butoxy benzoate and 2) 4ꞌ - (6-(4-(hexylamino) methyl)-3-hydroxyphenoxy) hexyloxy) biphenyl-4-carbonitrile+-4-((4-(octyloxy) benzylidene) amino) phenyl 4-butoxy benzoate, have been prepared. The transition temperature and optical texture are observed by using thermal microscopy. Density and birefringence studies are carried out on the above liquid crystalline mixtures. Using density and refractive indices data, the molecular polarizabilities are evaluated by using well-known Vuks and Neugebauer models. The molecular polarizability is also evaluated theoretically by Lippincott δ function model. The results reveal that the polarizability values are same in both experimental and theoretical methods.

Keywords: liquid crystals, optical textures, transition temperature, birefringence, polarizability

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Authors: Ghzlan Mahmoud Abdel Aziz

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This case study aims to identify the intrastate conflicts between the nation state and armed groups. Nowadays, most wars weaken states against armed groups. Thus, it is very important to negotiate with such groups in order to reinforce the law for the protection of victims. These armed groups are the cause of conflicts and they are related with many of humanitarian issues that result out of conflicts. In this age of rivalry; terrorists, insurgents, or transnational criminal parties have surfaced to the top as a reaction to these armed groups in an effort to set up a new world order. Moreover, the intra state conflicts became increasingly treacherous than the interstate conflicts, particularly when nation state systems deal with armed groups which try to influence the state. The unexpected upraising of the Arab Spring during 2011 in parts of the Middle East and North Africa formed various patterns of conflicts. The events of the Arab Spring resulted in current and long term change across the region. Significant modifications in the level, strength and period of armed conflict around the world have been made. Egypt was in the center of these events. It has fought back the armed groups under the name of terrorism and spread common disorder and violence among civilians. On this note, this study focuses on the problem of the transformation in the methods of organized violence within one state rather than between two state or more and analyzes the objectives, strategies, and internal composition of armed groups and the environments that foster them, with a focus on the Egyptian case.

Keywords: armed groups, conflicts, Egyptian armed forces, intrastate conflicts

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Authors: Oday Al-Mamoori, J. Enrique Martinez-Rueda

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'C' shape yielding devices (C-devices) are effective tools for introducing supplemental sources of energy dissipation by hysteresis. Studies have shown that C-devices made of mild steel can be successfully applied as integral parts of seismic retrofitting schemes. However, explicit modelling of these devices can become cumbersome, expensive and time consuming. The device under study in this article has been previously used in non-invasive dissipative bracing for seismic retrofitting. The device is cut from a mild steel plate and has an overall shape that resembles that of a rectangular portal frame with circular interior corner transitions to avoid stress concentration and to control the extension of the dissipative region of the device. A number of inelastic finite element (FE) analyses using either inelastic 2D plane stress elements or inelastic fibre frame elements are reported and used to calibrate a 1D equivalent inelastic spring model that effectively reproduces the cyclic response of the device. The more elaborate FE model accounts for the frictional forces developed between the steel plate and the bolts used to connect the C-device to structural members. FE results also allow the visualization of the inelastic regions of the device where energy dissipation is expected to occur. FE analysis results are in a good agreement with experimental observations.

Keywords: C-device, equivalent nonlinear spring, FE analyses, reversed cyclic tests

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Authors: Noureddine Benharkat, Abdelkader Chouaih, Nourdine Boukabcha

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A thiourea derivative compound was synthesized and subjected to structural analysis using single-crystal X-ray diffraction (XRD). The crystallographic data unveiled its crystallization in the P21/c space group within the monoclinic system. Examination of the dihedral angles indicated a notable non-planar structure. To support and interpret these resulats, density functional theory (DFT) calculations were conducted utilizing the B3LYP functional along with a 6–311 G (d, p) basis set. Additionally, to assess the contribution of intermolecular interactions, Hirshfeld surface analysis and 2D fingerprint plots were employed. Various types of interactions, whether weak intramolecular or intermolecular, within a molecule can significantly impact its stability. The distinctive signature of non-covalent interactions can be detected solely through electron density analysis. The NCI-RDG analysis was employed to investigate both repulsive and attractive van der Waals interactions while also calculating the energies associated with intermolecular interactions and their characteristics. Additionally, a molecular docking study was studied to explain the structure-activity relationship, revealing that the title compound exhibited an affinity energy of -6.8 kcal/mol when docked with B-DNA (1BNA).

Keywords: computational chemistry, density functional theory, crystallography, molecular docking, molecular structure, powder x-ray diffraction, single crystal x-ray diffraction

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Authors: Sumit Sharma, Rakesh Chandra, Pramod Kumar, Navin Kumar

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Molecular dynamics (MD) simulation has been used to study the effect of carbon nanofiber (CNF) volume fraction (Vf) and aspect ratio (l/d) on mechanical properties of CNF reinforced polypropylene (PP) composites. Materials Studio 5.5 has been used as a tool for finding the modulus and damping in composites. CNF composition in PP was varied by volume from 0 to 16%. Aspect ratio of CNF was varied from l/d=5 to l/d=100. To the best of the knowledge of the authors, till date there is no study, either experimental or analytical, which predict damping for CNF-PP composites at the nanoscale. Hence, this will be a valuable addition in the area of nanocomposites. Results show that with only 2% addition by volume of CNF in PP, E11 increases 748%. Increase in E22 is very less in comparison to the increase in E11. With increase in CNF aspect ratio (l/d) till l/d=60, the longitudinal loss factor (η11) decreases rapidly. Results of this study have been compared with those available in literature.

Keywords: carbon nanofiber, elasticity, mechanical properties, molecular dynamics

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Authors: Huan Li, Jianchun Li, Yancheng Li, Yang Yu

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As a seismic protection method of civil and engineering structures, weakening and damping is effective during the elastic region, while it somehow leads to the early yielding of the entire structure accompanying with large excursions and permanent deformations. Adaptive negative stiffness device is attractive for realizing yielding property without changing the stiffness of the primary structure. In this paper, a new modification negative stiffness device (MNSD) with constant force-displacement characteristic is proposed by combining a magnetic negative stiffness spring, a piecewise linear positive spring and a passive damper with a certain adaptive stiffness device. The proposed passive control MNSD preserves no effect under small excitation. When the displacement amplitude increases beyond the pre-defined yielding point, the force-displacement characteristics of the system with MNSD will keep constant. The seismic protection effect of the MNSD is evaluated by employing it to a single-degree-of-freedom system under sinusoidal excitation, and real earthquake waves. By comparative analysis, the system with MNSD performs better on reducing acceleration and displacement response under different displacement amplitudes than the scenario without it and the scenario with unmodified certain adaptive stiffness device.

Keywords: negative stiffness, adaptive stiffness, weakening and yielding, constant force-displacement characteristic

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Authors: Sean Gay, Cristina Tat

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This presentation will detail how a university in Western Japan has implemented its English for Academic Purposes (EAP) program during the onset of CoViD-19 in the spring semester of 2020. In the spring semester of 2020, after a 2 week delay, all courses within the School of Policy Studies EAP Program at Kwansei Gakuin University were offered in an online asynchronous format. The rationale for this decision was not to disadvantage students who might not have access to devices necessary for taking part in synchronous online lessons. The course coordinators were tasked with consolidating the materials originally designed for face-to-face14 week courses for a 12 week asynchronous online semester and with uploading the modified course materials to Luna, the university’s network, which is a modified version of Blackboard. Based on research to determine the social and academic impacts of this CoViD-19 ERT approach on the students who took part in this EAP program, this presentation explains how future curriculum design and implementation can be managed in a post-CoViD world. There are a wide variety of lessons that were salient. The role of the classroom as a social institution was very prominent; however, awareness of cognitive burdens and strategies to mitigate that burden may be more valuable for teachers. The lessons learned during this period of ERT can help teachers moving forward.

Keywords: asynchronous online learning, emergency remote teaching (ERT), online curriculum design, synchronous online learning

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Authors: Abdsalam Alahwal, Suren Pillay

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Libya saw the occurrence of violations of human rights on a large scale as well as the deterioration of the rule of law in large parts of the country after the February 17 revolution that removed the Colonel Muammar Gaddafi from power in what is known upheaval of the Arab Spring. Although Libya, a country with a modern democracy, but he has declared unconstitutional temporarily allowed to exercise all the rights of political, civil and judicial, but the presence of weapons in the hands of militias list on the basis of regional, tribal and ideology was the main reason for the deterioration of the humanitarian situation as well as the foreign intervention in Libya. Where reports stressed that violations are serious committed by the conflicting parties from power after the fall of Gaddafi of assassinations and kidnapping of identity and practices related to human trafficking Some of these reports indicate that some ethnic ingredients such as Tawergha and Epiphyseal where was deliberately targeted by some militias were displacement around the city because of their allegiance to the former regime after the war ended in 2012. It is noteworthy that many of these violations and abuses committed by these militias that participated overthrow Gaddafi may rise to war crimes and crimes against humanity. That the intervention in Libya, although it had a human purpose and under the pretext of reducing the political system of human rights violations, but that the main objective, which was behind the international intervention was to overthrow the existing political system and the elimination of Muammar Gaddafi.

Keywords: Arab Spring, democracy, revolution , Libya

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Authors: Alya Harichane, Abderraouf Achour, Abdelbaki Benmounah

Abstract:

The main difficulty encountered in the formulation of high-performance concrete (HPC) consists in choosing the most efficient cement-superplasticizer pair allowing to obtain maximum water reduction, good workability of the concrete in the fresh state, and very good mechanical resistance in the hardened state. The aim of this work is to test the efficiency of three polycarboxylate ether-based superplasticizers (PCE) marketed in Algeria with CEMI 52.5 R cement and to study the effect of chemical structure of PCE on zeta potential, rheological and mechanical properties of cement pastes. The property of the polymers in cement was tested by a Malvern Zetasizer 2000 apparatus and VT 550 viscometer. Results showed that the zeta potential and its rheological properties are related to the molecular weight and the density carboxylic of PCE. The PCE with a moderate molecular weight and the highest carboxylic groups had the best dispersion (high value of zeta potential) and lowest viscosity. The effect of the chemical structure of PCEs on mechanical properties is evaluated by the formulation of cement mortar with these PCEs. The result shows that there is a correlation between the zeta potential of polymer and the compressive strength of cement paste.

Keywords: molecular weight, polycarboxylate-ether superplasticizer, rheology, zeta potential

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Authors: Rajat Mittal, Harshal Raut, Jung Hee Seo

Abstract:

Wave-assisted propulsion (WAP) systems convert wave energy into thrust using elastically mounted hydrofoils. We employ sharp-interface immersed boundary simulations to examine the effect of two key parameters on the flow physics, the fluid-structure interaction, as well as thrust performance of these systems - the stiffness of the torsional spring and the location of the rotational center. The variation in spring stiffness leads to different amplitude of pitch motion, phase difference with respect to heaving motion and thrust coefficient and we show the utility of ‘maps’ of energy exchange between the flow and the hydrofoil system, as a way to understand and predict this behavior. The Force Partitioning Method (FPM) is used to decompose the pressure forces into individual components and understand the mechanism behind increase in thrust. Next, a scaling law is presented for the thrust coefficient generated by heaving and pitching foil. The parameters within the scaling law are calculated based on direct-numerical simulations based parametric study utilized to generate the energy maps. The predictions of the proposed scaling law are then compared with those of a similar model from the literature, showing a noticeable improvement in the prediction of the thrust coefficient.

Keywords: propulsion, flapping foils, hydrodynamics, wave power

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Authors: Chaudhari S. G., Saxena, S.

Abstract:

We systematically and quantitatively investigated the effect of glucose as a model of natural molecular crowding agent on the structure and thermodynamics of Watson-Crick base paired three duplexes (named as D1, D2 and D3) of different base compositions and lengths. Structural analyses demonstrated that duplexes (D1 and D2) folded into B-form with different cations in the absence and presence of glucose while duplex (D3) folded into mixed A and B-form. Moreover, we demonstrated that the duplex was more stable in the absence of glucose, and marginally destabilized in its presence because glucose act as a weak structure breaker on the tetrahedral network of water. In the absence of glucose, the values of ΔG°25 for duplex (D1) were -13.56, -13.76, -12.46, and -12.36 kcal/mol, for duplex (D2) were -13.64, -12.93, -12.86, and -12.30 kcal/mol, for duplex (D3) were -10.05, -11.76, -9.91, -9.70 kcal/mol in the presence of Na+, K+, Na+ + Mg++ and K+ + Mg++ respectively. At high concentration of glucose (1:10000), there was increase in ΔG°25 for duplex (D1) -12.47, -12.37, -11.96, -11.55 kcal/mol, for duplex (D2) -12.37, -11.47, -11.98, -11.01 kcal/mol and for duplex (D3) -8.47, -9.17, -9.16, -8.66 kcal/mol. Our results provide the information that structure and stability of DNA duplex depends on the structure of molecular crowding agent present in its close vicinity. In this study, I have taken the hydration of simple sugar as an essential model for understanding interactions between hydrophilic groups and interfacial water molecules and its effect on hydrogen bonded DNA duplexes. On the basis of these relatively simple building blocks I hope to gain some insights for understanding more generally the properties of sugar–water–salt systems with DNA duplexes.

Keywords: natural molecular crowding, DNA Duplex, structure of DNA, bioengineering and life sciences

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Authors: Hyery Kang, Dong-Yeun Koh, Yun-Ho Ahn, Huen Lee

Abstract:

Terahertz time-domain spectroscopy (THz-TDS) was used to observe the THF clathrate hydrate system with dosage of polyvinylpyrrolidone (PVP) with three different average molecular weights (10,000 g/mol, 40,000 g/mol, 360,000 g/mol). Distinct footprints of phase transition in the THz region (0.4 - 2.2 THz) were analyzed and absorption coefficients and complex refractive indices are obtained and compared in the temperature range of 253 K to 288 K. Along with the optical properties, ring breathing and stretching modes for different molecular weights of PVP in THF hydrate are analyzed by Raman spectroscopy.

Keywords: clathrate hydrate, terahertz, polyvinylpyrrolidone (PVP), THz-TDS, inhibitor

Procedia PDF Downloads 350

Authors: R. Pilafkan, M. Kaffash Irzarahimi, S. F. Asbaghian Namin

Abstract:

The biaxial buckling behavior of single-layered graphene sheets (SLGSs) is studied in the present work. To consider the size-effects in the analysis, Eringen’s nonlocal elasticity equations are incorporated into classical plate theory (CLPT). A Generalized Differential Quadrature Method (GDQM) approach is utilized and numerical solutions for the critical buckling loads are obtained. Then, molecular dynamics (MD) simulations are performed for a series of zigzag SLGSs with different side-lengths and with various boundary conditions, the results of which are matched with those obtained by the nonlocal plate model to numerical the appropriate values of nonlocal parameter relevant to each type of boundary conditions.

Keywords: biaxial buckling, single-layered graphene sheets, nonlocal elasticity, molecular dynamics simulation, classical plate theory

Procedia PDF Downloads 251