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

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

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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: 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: Ismail Haddad, Djamel Herbadji, Aissa Belmeguenai, Selma Boumerdassi

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in this paper, we provide a novel approach for image encryption that employs the Fibonacci matrix and an enhanced fractional order chaotic map. The enhanced map overcomes the drawbacks of the classical map, especially the limited chaotic range and non-uniform distribution of chaotic sequences, resulting in a larger encryption key space. As a result, this strategy improves the encryption system's security. Our experimental results demonstrate that our proposed algorithm effectively encrypts grayscale images with exceptional efficiency. Furthermore, our technique is resistant to a wide range of potential attacks, including statistical and entropy attacks.

Keywords: image encryption, logistic map, fibonacci matrix, grayscale images

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Authors: Belgheis Ebrahimi, Jun Lu

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In recent years, there has been a growing recognition of the potential of marine-based functional foods and combination therapies in promoting a healthy lifestyle and exploring their effectiveness in preventing or treating diseases. The combination of marine bioactive compounds or extracts offers synergistic or enhancement effects through various mechanisms, including multi-target actions, improved bioavailability, enhanced bioactivity, and mitigation of potential adverse effects. Both the green-lipped mussel (GLM) and fucoidan derived from brown seaweed are rich in bioactivities. These two, mussel and fucoidan, have not been previously formulated together. This study aims to combine GLM oil from Perna canaliculus with low molecular weight fucoidan (LMWF) extracted from Undaria pinnatifida to investigate the unique mixture’s anti-inflammatory and antioxidant properties. The cytotoxicity of individual compounds and combinations was assessed using the MTT assay in (THP-1 and RAW264.7) cell lines. The anti-inflammatory activity of mussel-fucoidan was evaluated by treating LPS-stimulated human monocyte and macrophage (THP1-1) cells. Subsequently, the inflammatory cytokines released into the supernatant of these cell lines were quantified via ELISA. Antioxidant activity was determined by using the free radical scavenging assay (DPPH). DPPH assay demonstrated that the radical scavenging activity of the combinations, particularly at concentrations exceeding 1 mg/ml, showed a significantly higher percentage of inhibition when compared to the individual component. This suggests an enhancement effect when the two compounds are combined, leading to increased antioxidant activity. In terms of immunomodulatory activity, the individual compounds exhibited distinct behaviors. GLM oil displayed a higher ability to suppress the cytokine TNF- compared to LMWF. Interestingly, the LMWF fraction, when used individually, did not demonstrate TNF- suppression. However, when combined with GLM, the TNF- suppression (anti-inflammatory) activity of the combination was better than GLM or LWMF alone. This observation underscores the potential for enhancement interactions between the two components in terms of anti-inflammatory properties. This study revealed that each individual compound, LMWF, and GLM, possesses unique and notable bioactivity. The combination of these two individual compounds results in an enhancement effect, where the bioactivity of each is enhanced, creating a superior combination. This suggests that the combination of LMWF and GLM has the potential to offer a more potent and multifaceted therapeutic effect, particularly in the context of antioxidant and anti-inflammatory activities. These findings hold promise for the development of novel therapeutic interventions or supplements that harness the enhancement effects.

Keywords: combination, enhancement effect, perna canaliculus, undaria pinnatifida

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Authors: Juan Antonio Mondragon Sanchez, Ruben Santamaria

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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: Zohra Aziz Ali Manjiyani, Renju Thomas Jacob, Keerthan Kumar

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This project develops a hand movement monitoring system, which feeds the data into the computer and gives the 3D image rotation according to the direction of the tilt and hence monitoring the movement of the hand in context to its tilt. Advancement of MEMS Technology has enabled us to get very small and low-cost accelerometer ICs which is based on capacitive principle. Accelerometer based Tilt sensor ADXL335 is used in this paper, based on MEMS technology and the project emphasis on the development of the MEMS-based accelerometer to measure the tilt, interfacing the hardware with the LabVIEW and showing the 3D rotation to the user, which is in his understandable form and tilt data can be saved in the computer. It provides an experience of working on emerging technologies like MEMS and design software like LabVIEW.

Keywords: MEMS accelerometer, tilt sensor ADXL335, LabVIEW simulation, 3D animation

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

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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: 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: Trupti Chavan, Ramachandra Guda, Kameshwar Rao

Abstract:

The lack of data is a pain problem in medical image analysis using a convolutional neural network (CNN). This work uses various spatial transformation techniques to address the medical image augmentation issue for knee detection and localization using an enhanced single shot detector (SSD) network. The spatial transforms like a negative, histogram equalization, power law, sharpening, averaging, gaussian blurring, etc. help to generate more samples, serve as pre-processing methods, and highlight the features of interest. The experimentation is done on the OpenKnee dataset which is a collection of knee images from the openly available online sources. The CNN called enhanced single shot detector (SSD) is utilized for the detection and localization of the knee joint from a given X-ray image. It is an enhanced version of the famous SSD network and is modified in such a way that it will reduce the number of prediction boxes at the output side. It consists of a classification network (VGGNET) and an auxiliary detection network. The performance is measured in mean average precision (mAP), and 99.96% mAP is achieved using the proposed enhanced SSD with spatial transformations. It is also seen that the localization boundary is comparatively more refined and closer to the ground truth in spatial augmentation and gives better detection and localization of knee joints.

Keywords: data augmentation, enhanced SSD, knee detection and localization, medical image analysis, openKnee, Spatial transformations

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Authors: Mayank, Navneet Kaur, Narinder Singh

Abstract:

The V599 mutations in the BRAF protein are extremely oncogenic, responsible for countless of malignant conditions. Along with wild type, V599E, V599D, and V599R are the important mutated variants of the BRAF proteins. The BRAF inhibitory anticancer agents are continuously developing, and sorafenib is a BRAF inhibitor that is under clinical use. The crystal structure of sorafenib bounded to wild type, and V599 is known, showing a similar interaction pattern in both the case. The mutated 599th residue, in both the case, is also found not interacting directly with the co-crystallized sorafenib molecule. However, the IC50 value of sorafenib was found extremely different in both the case, i.e., 22 nmol/L for wild and 38 nmol/L for V599E protein. Molecular docking study and MMGBSA binding energy results also revealed a significant difference in the binding pattern of sorafenib in both the case. Therefore, to explore the role of distinctively situated 599th residue, we have further conducted comprehensive computational studies. The molecular dynamics simulation, residue interaction network (RIN) analysis, and residue correlation study results revealed the importance of the 599th residue on the therapeutic outcome and overall dynamic of the BRAF protein. Therefore, although the position of 599th residue is very much distinctive from the ligand-binding cavity of BRAF, still it has exceptional control over the overall functional outcome of the protein. The insight obtained here may seem extremely important and guide us while designing ideal BRAF inhibitory anticancer molecules.

Keywords: BRAF, oncogenic, sorafenib, computational studies

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Authors: Zhang Tianci, Ding Meng, Zuo Hongfu, Zeng Lina, Sun Zejun

Abstract:

Automation of airport operations can greatly improve ground movement efficiency. In this paper, we study the speed profile design problem for advanced airport ground movement control and guidance. The problem is constrained by the surface four-dimensional trajectory generated in taxi planning. A decomposed approach of two stages is presented to solve this problem efficiently. In the first stage, speeds are allocated at control points which ensure smooth speed profiles can be found later. In the second stage, detailed speed profiles of each taxi interval are generated according to the allocated control point speeds with the objective of minimizing the overall fuel consumption. We present a swarm intelligence based algorithm for the first-stage problem and a discrete variable driven enumeration method for the second-stage problem since it only has a small set of discrete variables. Experimental results demonstrate the presented methodology performs well on real world speed profile design problems.

Keywords: airport ground movement, fuel consumption, particle swarm optimization, smoothness, speed profile design

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Authors: Sharon Baoas, Toni Beninato, Michael Zenilman, Gokhan Ozuner

Abstract:

Background An enhanced recovery after surgery (ERAS) protocol was implemented to improve quality and cost effectiveness of surgical care in elective colorectal procedures. Results A total of 109 patients, 55 (pre-ERAS) and 54 (post-ERAS) are included in the final analysis. There were no differences in complications were recorded (p = 0.37) and 30-day readmissions (p = 0.785). The mean hospital stay was 5.89 ± 2.62 days in pre-ERAS and 4.94 ± 2.27 days in post-ERAS group which was statistically significant (p = 0.047). Conclusions An ERAS protocol for colorectal surgery harmonised perioperative care and decreased length of stay.

Keywords: 30-day readmission, lenght of stay, Enhanced Recovery after surgery, Surgical site infection

Procedia PDF Downloads 43