Search results for: enhanced ideal gas molecular movement (EIGMM)

Authors: Soroor Ghaziof, Wei Gao

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Sol-enhanced Zn-Ni-Al2O3 nano-composite coatings were electroplated on mild steel by our newly developed sol-enhanced electroplating method. In this method, transparent Al2O3 sol was added into the acidic Zn-Ni bath to produced Zn-Ni-Al2O3 nano-composite coatings. The chemical composition, microstructure and mechanical properties of the composite and alloy coatings deposited at two different agitation speed were investigated. The structure of all coatings was single γ-Ni5Zn21 phase. The composite coatings possess refined crystals with higher microhardness compared to Zn-Ni alloy coatings. The wear resistance of Zn-Ni coatings was improved significantly by incorporation of alumina nano particles into the coatings. Higher agitation speed provided more uniform coatings with smaller grain sized and slightly higher microhardness. Considering composite coatings, high agitation speeds may facilitate co-deposition of alumina in the coatings.

Keywords: microhardness, sol-enhanced electroplating, wear resistance, Zn-Ni-Al2O3 composite coatings

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Authors: Kobid Panthi, Suttisak Soralump, Suriyon Prempramote

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In June 27, 2014 slope movement was observed in upstream side of Khlong Pa Bon Dam, Thailand. The slide did not have any major catastrophic impact on the dam structure but raised a very important question; why did the slide occur after 10 years of operation? Various site investigations (Bore Hole Test, SASW, Echo Sounding, and Geophysical Survey), laboratory analysis and numerical modelling using SIGMA/W and SLOPE/W were conducted to determine the cause of slope movement. It was observed that the dam had undergone the greatest differential drawdown in its operational history in the year 2014 and was termed as the major cause of movement. From the laboratory tests, it was found that the shear strength of clay had decreased with a period of time and was near its residual value. The cyclic movement of water, i.e., reservoir filling and emptying was coined out to be the major cause for the reduction of shear strength. The numerical analysis was carried out using a modified cam clay (MCC) model to determine the strain softening behavior of the clay. The strain accumulation was observed in the slope with each reservoir cycle triggering the slope failure in 2014. It can be inferred that if there was no major drawdown in 2014, the slope would not have failed but eventually would have failed after a long period of time. If there was no major drawdown in 2014, the slope would not have failed. However, even if there hadn’t been a drawdown, it would have failed eventually in the long run.

Keywords: slope movement, strain softening, residual strength, modified cam clay

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Authors: Moulay Driss Mellaoui, Khadija Zaki, Khalid Abbiche, Abdallah Imjjad, Rachid Boutiddar, Abdelouahid Sbai, Aaziz Jmiai, Souad El Issami, Al Mokhtar Lamsabhi, Hanane Zejli

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This study presents a comprehensive analysis of six isoxazolidine and isoxazoline derivatives, leveraging a multifaceted approach that combines Density Functional Theory (DFT), AdmetSAR analysis, and molecular docking simulations to explore their electronic, pharmacokinetic, and anticancer properties. Through DFT analysis, using the B3LYP-D3BJ functional and the 6-311++G(d,p) basis set, we optimized molecular geometries, analyzed vibrational frequencies, and mapped Molecular Electrostatic Potentials (MEP), identifying key sites for electrophilic attacks and hydrogen bonding. Frontier Molecular Orbital (FMO) analysis and Density of States (DOS) plots revealed varying stability levels among the compounds, with 1b, 2b, and 3b showing slightly higher stability. Chemical potential assessments indicated differences in binding affinities, suggesting stronger potential interactions for compounds 1b and 2b. AdmetSAR analysis predicted favorable human intestinal absorption (HIA) rates for all compounds, highlighting compound 3b superior oral effectiveness. Molecular docking and molecular dynamics simulations were conducted on isoxazolidine and 4-isoxazoline derivatives targeting the EGFR receptor (PDB: 1JU6). Molecular docking simulations confirmed the high affinity of these compounds towards the target protein 1JU6, particularly compound 3b, among the isoxazolidine derivatives, compound 3b exhibited the most favorable binding energy, with a g score of -8.50 kcal/mol. Molecular dynamics simulations over 100 nanoseconds demonstrated the stability and potential of compound 3b as a superior candidate for anticancer applications, further supported by structural analyses including RMSD, RMSF, Rg, and SASA values. This study underscores the promising role of compound 3b in anticancer treatments, providing a solid foundation for future drug development and optimization efforts.

Keywords: isoxazolines, DFT, molecular docking, molecular dynamic, ADMET, drugs.

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Authors: Kubra Sultan Yuzuncuyil, Aytekin İsman, Berkay Bulus

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With the developments of information and communication technologies, the forms of molding public opinion have changed. In the presence of Internet, the notion of activism has been endowed with digital codes. Activists have engaged the use of Internet into their campaigns and the process of creating collective identity. Activist movements have been incorporating the relevance of new communication technologies for their goals and opposition. Creating and managing activism through Internet is called Online Activism. In this main, Slow Food Movement which was emerged within the philosophy of defending regional, fair and sustainable food has been engaging Internet into their activist campaign. This movement supports the idea that a new food system which allows strong connections between plate and planet is possible. In order to make their voices heard, it has utilized social networks and develop particular skills in the framework online activism. This study analyzes online activist skills of Slow Food Movement (SFM) develop and attempts to measure its effectiveness. To achieve this aim, it adopts the model proposed by Sivitandies and Shah and conduct both qualitiative and quantiative content analysis on social network use of Slow Food Movement. In this regard, the sample is chosen as the official profile and analyzed between in a three month period respectively March-May 2017. It was found that SFM develops particular techniques that appeal to the model of Sivitandies and Shah. The prominent skill in this regard was found as hyperlink abbreviation and use of multimedia elements. On the other hand, there are inadequacies in hashtag and interactivity use. The importance of this study is that it highlights and discusses how online activism can be engaged into a social movement. It also reveals current online activism skills of SFM and their effectiveness. Furthermore, it makes suggestions to enhance the related abilities and strengthen its voice on social networks.

Keywords: slow food movement, Twitter, internet, online activism

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Authors: Ashkan Forootan, Reza Rashedi

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Polyethylene has wide usage areas such as blow molding, pipe, film, cable insulation. However, regardless to its growing applications, it has some constraints such as the limited 70C operating temperature. Polyethylene thermo setting procedure whose molecules are knotted and 3D-molecular-network formed , is developed to conquer the above problem and to raise the applicable temperature of the polymer. This paper reports the cross-linking for two different molecular weight grades of LLDPE by adding 0.5, 1, and 2% of DCP (Dicumyl Peroxide). DCP was chosen for its prevalence among various cross-linking agents. Structural parameters such as molecular weight, melt flow index, comonomer, number of branches,etc. were obtained through the use of relative tests as Gel Permeation Chromatography and Fourier Transform Infra Red spectrometer. After calculating the percentage of gel content, properties of the pure and cross-linked samples were compared by thermal and mechanical analysis with DMTA and FTIR and the effects of cross-linking like viscous and elastic modulus were discussed by using various structural paprameters such as MFI, molecular weight, short chain branches, etc. Studies showed that cross-linked polymer, unlike the pure one, had a solid state with thermal mechanical properties in the range of 110 to 120C and this helped overcome the problem of using polyethylene in temperatures near the melting point.

Keywords: LLDPE, cross-link, structural parameters, DCP, DMTA, GPC

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Authors: Asha Gupta, Ramandeep Kaur

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The purpose of this paper is to study a class of closed sets, called generalized pre-closed sets with respect to an ideal (briefly Igp-closed sets), which is an extension of generalized pre-closed sets in general topology. Then, by using these sets, the concepts of Igp- compact spaces along with some classes of maps like continuous and closed maps via ideals have been introduced and analogues of some known results for compact spaces, continuous maps and closed maps in general topology have been obtained.

Keywords: ideal, gp-closed sets, gp-closed maps, gp-continuous maps

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

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The relationship between antibacterial activity of eighteen different substituted benzimidazole derivatives and their molecular characteristics was studied using chemometric QSAR (Quantitative Structure–Activity Relationships) approach. QSAR analysis has been carried out on inhibitory activity towards Staphylococcus aureus, by using molecular descriptors, as well as minimal inhibitory activity (MIC). Molecular descriptors were calculated from the optimized structures. Principal component analysis (PCA) followed by hierarchical cluster analysis (HCA) and multiple linear regression (MLR) was performed in order to select molecular descriptors that best describe the antibacterial behavior of the compounds investigated, and to determine the similarities between molecules. The HCA grouped the molecules in separated clusters which have the similar inhibitory activity. PCA showed very similar classification of molecules as the HCA, and displayed which descriptors contribute to that classification. MLR equations, that represent MIC as a function of the in silico molecular descriptors were established. The statistical significance of the estimated models was confirmed by standard statistical measures and cross-validation parameters (SD = 0.0816, F = 46.27, R = 0.9791, R2CV = 0.8266, R2adj = 0.9379, PRESS = 0.1116). These parameters indicate the possibility of application of the established chemometric models in prediction of the antibacterial behaviour of studied derivatives and structurally very similar compounds.

Keywords: antibacterial, benzimidazole, molecular descriptors, QSAR

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Authors: Shai Sarussi

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The union of a nonempty chain of prime ideals in a noncommutative ring is not necessarily a prime ideal. An ideal is called union-prime if it is a union of a nonempty chain of prime ideals but is not a prime. In this paper, some relations between chains of prime ideals and the induced chains of union-prime ideals are shown; in particular, the cardinality of such chains and the cardinality of the sets of cuts of such chains are discussed. For a ring R and a nonempty full chain of prime ideals C of R, several characterizations for the property of immediate neighbors in C are given.

Keywords: prime ideals, union-prime ideals, immediate neighbors, Kaplansky's conjecture

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Authors: W. Soufi, F. Boukli Hacene, S. Ghalem

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Alzheimer's disease (AD) is a neurodegenerative disease that leads to a progressive and permanent deterioration of nerve cells. This disease is progressively accompanied by an intellectual deterioration leading to psychological manifestations and behavioral disorders that lead to a loss of autonomy. It is the most frequent of degenerative dementia. Alzheimer's disease (AD), which affects a growing number of people, has become a major public health problem in a few years. In the context of the study of the mechanisms governing the evolution of AD disease, we have found that natural flavonoids are good acetylcholinesterase inhibitors that reduce the rate of ßA secretion in neurons. This work is to study the inhibition of acetylcholinesterase (AChE) which is an enzyme involved in Alzheimer's disease, by methods of molecular modeling. These results will probably help in the development of an effective therapeutic tool in the fight against the development of Alzheimer's disease. Our goal of the research is to study the inhibition of acetylcholinesterase (AChE) by molecular modeling methods.

Keywords: Alzheimer's disease, acetylcholinesterase, flavonoids, molecular modeling

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Authors: Gia Sirbiladze

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Route planning problems are among the activities that have the highest impact on logistical planning, transportation, and distribution because of their effects on efficiency in resource management, service levels, and client satisfaction. In extreme conditions, the difficulty of vehicle movement between different customers causes the imprecision of time of movement and the uncertainty of the feasibility of movement. A feasibility level of vehicle movement on the closed route of the disaster-streaking zone is defined for the construction of an objective function. Experts’ evaluations of the uncertain parameters in q-rung ortho-pair fuzzy numbers (q-ROFNs) are presented. A fuzzy bi-objective combinatorial optimization problem of fuzzy vehicle routine problem (FVRP) is constructed based on the technique of possibility theory. The FVRP is reduced to the bi-criteria partitioning problem for the so-called “promising” routes which were selected from the all-admissible closed routes. The convenient selection of the “promising” routes allows us to solve the reduced problem in real-time computing. For the numerical solution of the bi-criteria partitioning problem, the -constraint approach is used. The main results' support software is designed. The constructed model is illustrated with a numerical example.

Keywords: q-rung ortho-pair fuzzy sets, facility location selection problem, multi-objective combinatorial optimization problem, partitioning problem

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Authors: Ni Luh Bayu PurwaEka Payani, Destin Ristanti

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Every child has the right to be healthy, and it is a parents’ obligation to fulfill their rights. In order to be healthy and prevented from the outbreak of infectious diseases, some vaccines are required. However, there are groups of people, who consider that vaccines consist of religiously forbidden ingredients. The government of Indonesia legally set the rule that all children must be vaccinated. However, merely based on religious beliefs and not supported by scientific evidence, these people ignore the vaccination. As a result, this anti-vaccine movement caused diphtheria outbreak in 2017. Categorized as a vulnerable group, child`s rights must be fulfilled in any forms. This paper tries to analyze the contradiction between religious beliefs and the fulfillment of child`s rights. Furthermore, it tries to identify the anti-vaccine movement as a form of human rights violation, especially regarding child's rights. This has been done by examining the event of the outbreak of diphtheria in 20 provinces of Indonesia. Furthermore, interview and literature reviews have been done to support the analysis. Through this process, it becomes clear that the anti-vaccine movements driven by religious beliefs did influence the outbreak of diphtheria. Hence, the anti-vaccine movements ignore the long-term effects not only on their own children’s health but also others.

Keywords: anti-vaccine movement, child rights, religious beliefs, right to health

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Authors: Wallia Majeed

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Humidity sensors based on doped ZnO-rGO composites have shown promise due to their sensitivity to humidity changes. Here, it report on the hydrothermal synthesis of ZnO-rGO and doped ZnO-rGO nanocomposites, incorporating cobalt and iron dopants at 2% concentration. X-ray diffraction confirmed successful doping, while scanning electron microscopy revealed the composite's layered structure with embedded ZnO rods. To evaluate their performance, humidity sensors were fabricated by depositing aluminum electrodes on silicon substrates coated with the composites. The Fe-doped ZnO-rGO sensor exhibited rapid response (27 s) and recovery times (24 s) across a wide humidity range (11% to 97% RH), surpassing ZnO-rGO and Co-doped ZnO-rGO variants in sensitivity (2.2k at 100 Hz). These findings highlight Fe-doped ZnO-rGO composites as ideal candidates for humidity sensing applications, offering enhanced performance crucial for environmental monitoring and industrial processes.

Keywords: humidity sensors, nanocomposites, hydrothermal synthesis, sensitivity

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Authors: Elizabeth O. Odewale, Sachithra T. Wanasinghe, Aaron S. Rury

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Cavity polaritons form when molecular excitons strongly couple to photons in carefully constructed optical cavities. These polaritons, which are hybrid light-matter states possessing a unique combination of photonic and excitonic properties, present the opportunity to manipulate the properties of various semiconductor materials. The systematic manipulation of materials through polariton formation could potentially improve the functionalities of many optoelectronic devices such as lasers, light-emitting diodes, photon-based quantum computers, and solar cells. However, the prospects of leveraging polariton formation for novel devices and device operation depend on more complete connections between the properties of molecular chromophores, and the hybrid light-matter states they form, which remains an outstanding scientific goal. Specifically, for most optoelectronic applications, it is paramount to understand how polariton formation affects the spectra of light absorbed by molecules coupled strongly to cavity photons. An essential feature of a polariton state is its dispersive energy, which occurs due to the enhanced spatial delocalization of the polaritons relative to bare molecules. To leverage the spatial delocalization of cavity polaritons, angle-resolved photoluminescence excitation spectroscopy was employed in characterizing light emission from the polaritonic states. Using lasers of appropriate energies, the polariton branches were resonantly excited to understand how molecular light absorption changes under different strong light-matter coupling conditions. Since an excited state has a finite lifetime, the photon absorbed by the polariton decays non-radiatively into lower-lying molecular states, from which radiative relaxation to the ground state occurs. The resulting fluorescence is collected across several angles of excitation incidence. By modeling the behavior of the light emission observed from the lower-lying molecular state and combining this result with the output of angle-resolved transmission measurements, inferences are drawn about how the behavior of molecules changes when they form polaritons. These results show how the intrinsic properties of molecules, such as the excitonic lifetime, affect the rate at which the polaritonic states relax. While it is true that the lifetime of the photon mediates the rate of relaxation in a cavity, the results from this study provide evidence that the lifetime of the molecular exciton also limits the rate of polariton relaxation.

Keywords: flourescece, molecules in cavityies, optical cavity, photoluminescence excitation, spectroscopy, strong coupling

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Authors: Aliyu Adamu, Fahrul Huyop, Roswanira Abdul Wahab, Mohd Shahir Shamsir

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Halogenated organic compounds occur in huge amount in biosphere. This is attributable to the diverse use of halogen-based compounds in the synthesis of various industrially important products. Halogenated compound is toxic and may persist in the environment, thereby causing serious health and environmental pollution problems. L-2-haloacid dehalogenases (EC 3.8.1.2) catalyse the specific cleavage of carbon-halogen bond in L-isomers of halogenated compounds, which consequently reverse the effects of environmental halogen-associated pollution. To enhance the efficiency and utility of these enzymes, this study investigates the catalytic amino acid residues and the molecular functional mechanism of DehL, by classical molecular dynamic simulations, MM-PBSA and ab initio fragments molecular orbital (FMO) calculations. The results of the study will serve as the basis for the molecular engineering of the enzyme.

Keywords: DehL, Functional mechanism, Catalytic residues, L-2-haloacid dehalogenase

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Authors: Xiaoying Guo, Xiangyun Wang, Chunhua Jia

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Web page has been one of the most important way of knowing the world. Humans catch a lot of information from it everyday. Thus, understanding where human looks when they surfing the web pages is rather important. In normal scenes, the down-top features and top-down tasks significantly affect humans’ eye movement. In this paper, we investigated if the conventional visual salience algorithm can properly predict humans’ visual attractive region when they viewing the web pages. First, we obtained the eye movement data when the participants viewing the web pages using an eye tracker. By the analysis of eye movement data, we studied the influence of visual saliency and thinking way on eye-movement pattern. The analysis result showed that thinking way affect human’ eye-movement pattern much more than visual saliency. Second, we compared the results of web page visual salience region extracted by Itti model and Spectral Residual (SR) model. The results showed that Spectral Residual (SR) model performs superior than Itti model by comparison with the heat map from eye movements. Considering the influence of mind habit on humans’ visual region of interest, we introduced one of the most important cue in mind habit-fixation position to improved the SR model. The result showed that the improved SR model can better predict the human visual region of interest in web pages.

Keywords: web page salience region, eye-tracker, spectral residual, visual salience

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Authors: A. Y. Mukhtar, J. B. Munyakazi, R. Ouifki

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Over the past few decades, the unprecedented increase in mobility has raised considerable concern about the relationship between mobility and vector-borne diseases and malaria in particular. Thus, one can claim that human mobility is one of the contributing factors to the resurgence of malaria. To assess human mobility on malaria burden among hosts, we formulate a movement-based model on a network of patches. We then extend human multi-group SEIAR deterministic epidemic models into a system of stochastic differential equations (SDEs). Our quantitative stochastic model which is expressed in terms of average rates of movement between compartments is fitted to time-series data (weekly malaria data of 2011 for each patch) using the maximum likelihood approach. Using the metapopulation (multi-group) model, we compute and analyze the basic reproduction number. The result shows that human movement is sufficient to preserve malaria disease firmness in the patches with the low transmission. With these results, we concluded that the sensitivity of malaria to the human mobility is turning to be greatly important over the implications of future malaria control in South Sudan.

Keywords: basic reproduction number, malaria, maximum likelihood, movement, stochastic model

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Authors: F. Boukli Hacene, W. Soufi, S. Ghalem

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Glaucoma disease is a progressive degenerative optic neuropathy, with irreversible visual field deficits and high eye pressure being one of the risk factors. Sulfonamides are carbonic anhydrase-II inhibitors that aim to decrease the secretion of aqueous humor by direct inhibition of this enzyme at the level of the ciliary processes. These drugs present undesirable effects that are difficult to accept by the patient. In our study, we are interested in the inhibition of carbonic anhydrase-II by different natural ligands (curcumin analogues) using molecular modeling methods using molecular operating environment (MOE) software to predict their interaction with this enzyme.

Keywords: carbonic anhydrase-II, curcumin analogues, drug research, molecular modeling

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Authors: Jiahui Song

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The use of very high electric fields (~ 100kV/cm or higher) with pulse durations in the nanosecond range has been a recent development. The electric pulses have been used as tools to generate electroporation which has many biomedical applications. Most of the studies of electroporation have ignored possible thermal effects because of the small duration of the applied voltage pulses. However, it has been predicted membrane temperature gradients ranging from 0.2×109 to 109 K/m. This research focuses on thermal gradients that drives for electroporative enhancements, even though the actual temperature values might not have changed appreciably from their equilibrium levels. The dynamics of pore formation with the application of an externally applied electric field is studied on the basis of molecular dynamics (MD) simulations using the GROMACS package. Different temperatures are assigned to various regions to simulate the appropriate temperature gradients. The GROMACS provides the force fields for the lipid membranes, which is taken to comprise of dipalmitoyl-phosphatidyl-choline (DPPC) molecules. The water model mimicks the aqueous environment surrounding the membrane. Velocities of water and membrane molecules are generated randomly at each simulation run according to a Maxwellian distribution. For statistical significance, a total of eight MD simulations are carried out with different starting molecular velocities for each simulation. MD simulation shows no pore is formed in a 10-ns snapshot for a DPPC membrane set at a uniform temperature of 295 K after a 0.4 V/nm electric field is applied. A nano-sized pore is clearly seen in a 10-ns snapshot on the same geometry but with the top and bottom membrane surfaces kept at temperatures of 300 and 295 K, respectively. For the same applied electric field, the formation of nanopores is clearly demonstrated, but only in the presence of a temperature gradient. MD simulation results show enhanced electroporative effects arising from thermal gradients. The study suggests the temperature gradient is a secondary driver, with the electric field being the primary cause for electroporation.

Keywords: nanosecond, electroporation, thermal effects, molecular dynamics

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Authors: Hung-Yu Lin

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Background: Parts of researchers assert that external hyperactivity behaviors of ADHD children interfere with their abilities to perform internal cognitive tasks; however, there are still other researchers hold the opposite viewpoint, the external high level of activity may serve as the role of improving internal executive function.Objectives: Thisstudy explored the effects of external motor behavior of ADHD on internal visual attentional performance. Methods: A randomized, two-period crossover design was used in this study, a total of 80 children (aged 6-12) were recruited in this study. 40participants have received ADHD diagnosis, and others are children with typically developing. These children were measured through the visual edition of TOVA (The Test of Variables of Attention) when they wore actigraphy, their testing behavior and movement data werecollected through closely observation and the actigraphies under different research conditions. Result: According to the research result, the author found (1) Higherfrequencyof movement under attentional testing condition was found in children with ADHD, comparing to children with typically developing, and (2) Higher frequency of foot movement showed better attentional performance of the visual attentional test in children with ADHD. However, these results were not showed in children with typically developing. Conclusions: The findings support the functional working memory model, which advocated that a positive relation between gross motor activity and attentional performance within the context of attentive behavior in children with ADHD.

Keywords: ADHD, movement, visual attention, children

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Authors: Fujio Takata

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When governments levy taxes on labor income on the basis of a balanced budget rule, two steady states in an economy exist, of which one can cause two movement patterns, namely, indeterminacy paths and a saddle path. However, in this paper, we assume an economy with divisible labor, in which labor adjustment is made by an intensive margin. We demonstrate that there indeed exist the two paths in the economy and that there exists a critical condition dividing them. This is proved by establishing the relationship between a finite elasticity of labor with regard to real wages and the share of capital in output. Consequently, we deduce the existence of an upper limit in the share of capital in output for indeterminacy to occur. The largest possible value of that share is less than 0.5698.

Keywords: balanced budget rule, divisible labor, labor income taxation, two movement patterns

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Authors: Ainoa Guinart, Maria Korpidou, Daniel Doellerer, Cornelia Palivan, Ben L. Feringa

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Stimuli responsive systems arise from the need to meet unsolved needs of current molecular drugs. Our study presents the design of a delivery system with high spatiotemporal control and tuneable release profiles. We study the incorporation of a hydrophobic synthetic molecular motor into PDMS-b-PMOXA block copolymer vesicles to create a self-assembled system. We prove their successful incorporation and selective activation by low powered visible light (λ 430 nm, 6.9 mW). We trigger the release of a fluorescent dye with high release efficiencies over sequential cycles (up to 75%) with the ability to turn on and off the release behaviour on demand by light irradiation. Low concentrations of photo-responsive units are proven to trigger release down to 1 mol% of molecular motor. Finally, we test our system in relevant physiological conditions using a lung cancer cell line and the encapsulation of an approved drug. Similar levels of cell viability are observed compared to the free-given drugshowing the potential of our platform to deliver functional drugs on demand with the same efficiency and lower toxicity.

Keywords: molecular motor, polymer, drug delivery, light-responsive, cancer, selfassembly

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Authors: Jae-Yong Park, Yeo-Kyeong Lee, Hee-Sun Kim

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Purpose: This study aims at investigating the mechanical behaviors of mastication, according to various teeth movement. There are three masticatory cases which are general case and 2 cases of teeth movement. General case includes the common arrange of all teeth and 2 cases of teeth movement are that one is the half movement location case of molar teeth in no. 14 tooth seat after extraction of no. 14 tooth and the other is no. 14 tooth seat location case of molar teeth after extraction in the same case before. Materials and Methods: In order to analyze these cases, 3 dimensional finite element (FE) model of the skull were generated based on computed tomography images, 964 dicom files of 38 year old male having normal occlusion status. An FE model in general occlusal case was used to develop CAE procedure. This procedure was applied to FE models in other occlusal cases. The displacement controls according to loading condition were applied effectively to simulate occlusal behaviors in all cases. From the FE analyses, von Mises stress distribution of skull and teeth was observed. The von Mises stress, effective stress, had been widely used to determine the absolute stress value, regardless of stress direction and yield characteristics of materials. Results: High stress was distributed over the periodontal area of mandible under molar teeth when the mandible was transmitted to the coronal-apical direction in the general occlusal case. According to the stress propagation from teeth to cranium, stress distribution decreased as the distribution propagated from molar teeth to infratemporal crest of the greater wing of the sphenoid bone and lateral pterygoid plate in general case. In 2 cases of teeth movement, there were observed that high stresses were distributed over the periodontal area of mandible under teeth where they are located under the moved molar teeth in cranium. Conclusion: The predictions of the mechanical behaviors of general case and 2 cases of teeth movement during the masticatory process were investigated including qualitative validation. The displacement controls as the loading condition were applied effectively to simulate occlusal behaviors in 2 cases of teeth movement of molar teeth.

Keywords: cranium, finite element analysis, mandible, masticatory action, occlusal force

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Authors: Nur Rafeeda Daut

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The significance of this paper is to provide an insight on the role of social movement in building stronger ethnic relations in Malaysia. In particular, it focuses on how the BERSIH movement have been able to bring together the different ethnic groups in Malaysia to resist the present political administration that is seen to manipulate the electoral process and oppress the basic freedom of expression of Malaysians. Attention is given on how and why this group emerged and its mobilisation strategies. Malaysia which is a multi-ethnic and multi-religious society gained its independence from the British in 1957. Like many other new nations, it faces the challenges of nation building and governance. From economic issues to racial and religious tension, Malaysia is experiencing high level of corruption and income disparity among the different ethnic groups. The political parties in Malaysia are also divided along ethnic lines. BERSIH which is translated as ‘clean’ is a movement which seeks to reform the current electoral system in Malaysia to ensure equality, justice, free and fair elections. It was originally formed in 2007 as a joint committee that comprised leaders from political parties, civil society groups and NGOs. In April 2010, the coalition developed as an entirely civil society movement unaffiliated to any political party. BERSIH claimed that the electoral roll in Malaysia has been marred by fraud and other irregularities. In 2015, the BERSIH movement organised its biggest rally in Malaysia which also includes 38 other rallies held internationally. Supporters of BERSIH that participated in the demonstration were comprised of all the different ethnic groups in Malaysia. In this paper, two social movement theories are used: resource mobilization theory and political opportunity structure to explain the emergence and mobilization of the BERSIH movement in Malaysia. Based on these two theories, corruption which is believed to have contributed to the income disparity among Malaysians has generated the development of this movement. The rise of re-islamisation values propagated by certain groups in Malaysia and the shift in political leadership has also created political opportunities for this movement to emerge. In line with the political opportunity structure theory, the BERSIH movement will continue to create more opportunities for the empowerment of civil society and the unity of ethnic relations in Malaysia. Comparison is made on the degree of ethnic unity in the country before and after BERSIH was formed. This would include analysing the level of re-islamisation values and also the level of corruption in relation to economic income under the premiership of the former Prime Minister Mahathir and the present Prime Minister Najib Razak. The country has never seen such uprisings like BERSIH where ethnic groups which over the years have been divided by ethnic based political parties and economic disparity joined together with a common goal for equality and fair elections. As such, the BERSIH movement is a unique case where it illustrates the change of political landscape, ethnic relations and civil society in Malaysia.

Keywords: ethnic relations, Malaysia, political opportunity structure, resource mobilization theory and social movement

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Authors: Ruina Xu, Peixue Jiang, Feng Luo

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The novel concept of enhanced geothermal system with CO2 instead of water as working fluid (CO2-EGS) has attracted wide attention due to additional benefit of CO2 geological storage during the power generation process. In this research, numerical investigation on a doublet CO2-EGS system is performed, focusing on the influence of the injection/production well perforation location in the targeted geothermal reservoir. Three different reservoir inlet and outlet boundary conditions are used in simulations since the well constrains are different in reality. The results show that CO2-EGS system performance of power generation and power cost vary greatly among cases of different wells perforation locations, and the optimum options under different boundary conditions are also different.

Keywords: Enhanced Geothermal System, supercritical CO2, heat transfer, CO2-EGS

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Authors: Derya Nizam

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An alternative understanding of "localization" has gained significance as the ecological and social issues associated with the growing pressure of agricultural homogeneity and standardization become more apparent. Through an analysis of a case study on an alternative food networks in Turkey, this research seeks to critically examine the localization movement. The results indicate that the idea of localization helps to create new niche markets by creating place-based labels, but it also strengthens local identities through social networks that connect rural and urban areas. In that context, localization manifests as a commodification movement that appropriates local and cultural values to generate capitalist profit, as well as a grassroots movement that strengthens the resilience of local communities. This research addresses the potential of community development approaches in the democratization of global agro-food networks.

Keywords: community building, local food, alternative food movements, localization

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Authors: Kaining Zhang, Lang Chen, Danyang Liu, Jianying Lu, Kun Yang, Junying Wu

Abstract:

In order to solve the problem of a large amount of simulation and limited simulation scale in the first-principle molecular dynamics simulation of energetic material detonation reaction, we established an artificial intelligence model for analyzing and predicting the detonation reaction mechanism of CL-20 based on the first-principle molecular dynamics simulation of the multiscale shock technique (MSST). We employed principal component analysis to identify the dominant charge features governing molecular reactions. We adopted the K-means clustering algorithm to cluster the reaction paths and screen out the key reactions. We introduced the neural network algorithm to construct the mapping relationship between the charge characteristics of the molecular structure and the key reaction characteristics so as to establish a calculation method for predicting detonation reactions based on the charge characteristics of CL-20 and realize the rapid analysis of the reaction mechanism of energetic materials.

Keywords: energetic material detonation reaction, first-principle molecular dynamics simulation of multiscale shock technique, neural network, CL-20

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Authors: Hasliza A. Rahim, Fareq Malek, Nur A. M. Affendi, Azuwa Ali, Norshafinash Saudin, Latifah Mohamed

Abstract:

This paper presents the experimental investigation of on-body channel fading at 2.45 GHz considering two effects of the user body movement; stationary and mobile. A pair of body-worn antennas was utilized in this measurement campaign. A statistical analysis was performed by comparing the measured on-body path loss to five well-known distributions; lognormal, normal, Nakagami, Weibull and Rayleigh. The results showed that the average path loss of moving arm varied higher than the path loss in sitting position for upper-arm-to-left-chest link, up to 3.5 dB. The analysis also concluded that the Nakagami distribution provided the best fit for most of on-body static link path loss in standing still and sitting position, while the arm movement can be best described by log-normal distribution.

Keywords: on-body channel communications, fading characteristics, statistical model, body movement

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Authors: Abishek Rajkumar

Abstract:

Antibiotic resistance can occur naturally given the selective pressure placed on antibiotics. Within a large population of bacteria, there is a significant chance that some of those bacteria can develop resistance via mutations or genetic recombination. However, a growing public health concern has arisen over the fact that antibiotic resistance has increased significantly over the past few decades. This is because humans have been over-consuming and producing antibiotics, which has ultimately accelerated the antibiotic resistance seen in these bacteria. The product of all of this is an ongoing race between scientists and the bacteria as bacteria continue to develop resistance, which creates even more demand for an antibiotic that can still terminate the newly resistant strain of bacteria. This paper will focus on a myriad of aspects of antibiotic resistance in bacteria starting with how it occurs on a molecular level and then focusing on the antibiotic concentrations and how they affect the resistance and fitness seen in bacteria.

Keywords: antibiotic, molecular, mutation, resistance

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Authors: Juan Antonio Mondragon Sanchez, Ruben Santamaria

Abstract:

The DNA G-quadruplex is a four-stranded DNA structure formed by stacked planes of four base paired guanines (G-quartet). Guanine rich DNA sequences appear in many sites of genomic DNA and can potential form G-quadruplexes, such as those occurring at 3'-terminus of the human telomeric DNA. The formation and stabilization of a G-quadruplex by small ligands at the telomeric region can inhibit the telomerase activity. In turn, the ligands can be used to down regulate oncogene expression making G-quadruplex an attractive target for anticancer therapy. Many G-quadruplex ligands have been proposed with a planar core to facilitate the pi–pi stacking and electrostatic interactions with the G-quartets. However, many drug candidates are impossibilitated to discriminate a G-quadruplex from a double helix DNA structure. In this context, it is important to investigate the site topology for the interaction of a G-quadruplex with a ligand. In this work, we determine the free energy surface of a G-quadruplex-ligand to study the binding modes of the G-quadruplex (TG4T) with the daunomycin (DM) drug. The complex TG4T-DM is studied using classical molecular dynamics in combination with metadynamics simulations. The metadynamics simulations permit an enhanced sampling of the conformational space with a modest computational cost and obtain free energy surfaces in terms of the collective variables (CV). The free energy surfaces of TG4T-DM exhibit other local minima, indicating the presence of additional binding modes of daunomycin that are not observed in short MD simulations without the metadynamics approach. The results are compared with similar calculations on a different structure (the mutated mu-G4T-DM where the 5' thymines on TG4T-DM have been deleted). The results should be of help to design new G-quadruplex drugs, and understand the differences in the recognition topology sites of the duplex and quadruplex DNA structures in their interaction with ligands.

Keywords: g-quadruplex, cancer, molecular dynamics, metadynamics

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Authors: Boukli Hacene Faiza, Soufi Wassila, Ghalem Said

Abstract:

The oral antidiabetics drugs such as alpha glucosidase inhibitors present undesirable effects like acarbose. Flavonoids are class of molecules widely distributed in plants, for this reason we are interested in our work to study the inhibition in silico of alpha glucosidase by natural ligands ( flavonoids analogues) using molecular modeling methods using MOE (Molecular Operating Environment) software to predict their interaction with this enzyme with score energy, ADME /T tests and druglikeness properties experiments. Two flavonoids Beicalein and Apigenin have high binding affinity with alpha glucosidase with lower IC50 supposed potent inhibitors.

Keywords: alpha glucosidase, flavonoides analogues, drug research, molecular modeling

Procedia PDF Downloads 107