Search results for: reactive molecular dynamics

Authors: Elshymaa A. Abdelnaby, Amal M. Abo El-Maaty

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This study aimed to investigate dynamics of dominant and subordinate follicles change in dimensions, vascularity and angiogenic hormones after completing deviation till ovulation. Five cyclic mares were subjected to daily blood sampling and rectal Doppler ultrasonographic examination along two estrous cycles. Using electronic calipers, three diameters were recorded for each follicle to estimate area and volume. Leptin, Insulin-like growth factor-I (IGF-1), nitric oxide (NO) and estradiol (E2) were measured. Area of color- and power- Doppler modes with area and circumference of the first (preovulatory) and subordinate follicles were measured in pixels. Follicles were classified into F1O (preovulatory), F2O (subordinate), F3O (third ovulatory) on the dominant ovary and F1C (first contra) and F2C (second contra) on the contralateral ovary. Days before ovulation significantly (P < 0.0001) affected diameter, circumference, area, volume, area/pixel and antrum area of the preovulatory follicle. With the increase of diameter, area, volume area/pixel, antrum area/pixel and circumference of F1O, those of all subordinates were decreasing. The blue blood flow area, power and power minus red blood flow area of F1O increased from day -6 till day of ovulation (day 0), but red blood flow area significantly decreased. F1O had the lowest percent of colored pixels and percent of the colored pixels without antrum. Estradiol and leptin increased from day -6 till day 0 but IGF-1 decreased till day -1 but NO achieved a peak on day -3 then decreased till day 0. In conclusion, antrum growth, blood flow and angiogenic hormones play a role in maturation and ovulation of the dominant follicle in mares.

Keywords: angiogenic hormones, blood flow, mare, preovulatory follicle

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Authors: Neha Thakur, Pravin S. More

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The interaction of CO, H2 and LPG with Cu-dosed SnO2 catalysts was studied by means of Fourier transform infrared spectroscopy (FTIR). With increasing Cu loading, pronounced and progressive red shifts of the C–O stretching frequency associated with molecular CO adsorbed on the Cu/SnO2 component were observed. This decrease in n(CO) correlates with enhancement of CO dissociation at higher temperatures on Cu promoted SnO2 catalysts under conditions, where clean Cu is almost ineffective. In the conclusion, the capability of our technique is discussed, and a technique for enhancing the sensitivity in our technique is proposed.

Keywords: FTIR, spectroscopic, dissociation, n(CO)

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Authors: Steffen Illig, Alexander S. Eggeman, Alessandro Troisi, Stephen G. Yeates, John E. Anthony, Henning Sirringhaus

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Large-amplitude intermolecular vibrations in combination with complex shaped transfer integrals generate a thermally fluctuating energetic landscape. The resulting dynamic disorder and its intrinsic presence in organic semiconductors is one of the most fundamental differences to their inorganic counterparts. Dynamic disorder is believed to govern many of the unique electrical and optical properties of organic systems. However, the low energy nature of these vibrations makes it difficult to access them experimentally and because of this we still lack clear molecular design rules to control and reduce dynamic disorder. Applying a novel technique based on electron diffraction we encountered strong intermolecular, thermal vibrations in every single organic material we studied (14 up to date), indicating that a large degree of dynamic disorder is a universal phenomenon in organic crystals. In this paper a new molecular design strategy will be presented to avoid dynamic disorder. We found that small molecules that have their side chains attached to the long axis of their conjugated core have been found to be less likely to suffer from dynamic disorder effects. In particular, we demonstrate that 2,7-dioctyl[1]benzothieno[3,2-b][1]benzothio-phene (C8-BTBT) and 2,9-di-decyl-dinaphtho-[2,3-b:20,30-f]-thieno-[3,2-b]-thiophene (C10DNTT) exhibit strongly reduced thermal vibrations in comparison to other molecules and relate their outstanding performance to their lower dynamic disorder. We rationalize the low degree of dynamic disorder in C8-BTBT and C10-DNTT with a better encapsulation of the conjugated cores in the crystal structure which helps reduce large amplitude thermal motions. The work presented in this paper provides a general strategy for the design of new classes of very high mobility organic semiconductors with low dynamic disorder.

Keywords: charge transport, C8-BTBT, C10-DNTT, dynamic disorder, organic semiconductors, thermal vibrations

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Authors: Sumayya S.

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Making cities adaptive and inclusive is one among the inherent goal and challenge for contemporary cities. This is a serious concern when the urban transformations occur in varying magnitude due to visible and invisible factors. One type of visibly invisible factor is ecommerce and its expanding operation that is understood to cause changes to the conventional spatial structure positively and negatively. With the continued growth in e-commerce activities and its future potential, market analysts, media, and even retailers have questioned the importance of a future presence of traditional Brick-and-mortar stores in cities as a critical element, with some even referring to the repeated announcement of the closure of some store chains as the end of the online shopping era. Essentially this raises the question of how adaptive and inclusive the cities are to the dynamics of transformative changes that are often unseen. People have become more comfortable with seating inside and door delivery systems, and this increased change in usage of public spaces, especially the commercial corridors. Through this research helped in presetting a new approach for planning and designing commercial activities centers and also presents the impact of ecommerce on the urban fabric, such as division and fragmentation of space, showroom syndrome, reconceptualization of space, etc., in a critical way. The changes are understood by analyzing the e-commerce logistic process. Based on the inferences reach at the conclusion for the need of an integrated approach in the field of planning and designing of public spaces for the sustainable omnichannel retailing. This study was carried out with the following objectives Monitoring the impact of e commerce on the traditional shopping space. Explore the new challenges and opportunities faced by the urban form. Explore how adaptive and inclusive our cities are to the dynamics of transformative changes caused by ecommerce.

Keywords: E-commerce, shopping streets, online environment, offline environment, shopping factors

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Authors: Shi-Bo Feng, Sheng-Jie Zhang, Jin Zhou

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The relationship between microbial diversity and algal bloom has received considerable attention for decades. Microbes undoubtedly affect annual bloom events and impact the physiology of both partners, as well as shape ecosystem diversity. However, knowledge about interactions and network correlations among broader-spectrum microbes that lead to the dynamics in a complete bloom cycle are limited. In this study, pyrosequencing and network approaches simultaneously assessed the associate patterns among bacteria, archaea, and microeukaryotes in surface water and sediments in response to a natural dinoflagellate (Alexandrium sp.) bloom. In surface water, among the bacterial community, Gamma-Proteobacteria and Bacteroidetes dominated in the initial bloom stage, while Alpha-Proteobacteria, Cyanobacteria, and Actinobacteria become the most abundant taxa during the post-stage. In the archaea biosphere, it clustered predominantly with Methanogenic members in the early pre-bloom period while the majority of species identified in the later-bloom stage were ammonia-oxidizing archaea and Halobacteriales. In eukaryotes, dinoflagellate (Alexandrium sp.) was dominated in the onset stage, whereas multiply species (such as microzooplankton, diatom, green algae, and rotifera) coexistence in bloom collapse stag. In sediments, the microbial species biomass and richness are much higher than the water body. Only Flavobacteriales and Rhodobacterales showed a slight response to bloom stages. Unlike the bacteria, there are small fluctuations of archaeal and eukaryotic structure in the sediment. The network analyses among the inter-specific associations show that bacteria (Alteromonadaceae, Oceanospirillaceae, Cryomorphaceae, and Piscirickettsiaceae) and some zooplankton (Mediophyceae, Mamiellophyceae, Dictyochophyceae and Trebouxiophyceae) have a stronger impact on the structuring of phytoplankton communities than archaeal effects. The changes in population were also significantly shaped by water temperature and substrate availability (N & P resources). The results suggest that clades are specialized at different time-periods and that the pre-bloom succession was mainly a bottom-up controlled, and late-bloom period was controlled by top-down patterns. Additionally, phytoplankton and prokaryotic communities correlated better with each other, which indicate interactions among microorganisms are critical in controlling plankton dynamics and fates. Our results supplied a wider view (temporal and spatial scales) to understand the microbial ecological responses and their network association during algal blooming. It gives us a potential multidisciplinary explanation for algal-microbe interaction and helps us beyond the traditional view linked to patterns of algal bloom initiation, development, decline, and biogeochemistry.

Keywords: microbial community, harmful algal bloom, ecological process, network

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Authors: Foo Shen Hwang, Thomas Confrey, Stephen Scully, Barry Flannery

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Thermal characterization plays an important role in battery pack design. Lithium-ion batteries have to be maintained between 15-35 °C to operate optimally. Heat is generated (Q) internally within the batteries during both the charging and discharging phases. This can be quantified using several standard methods. The most common method of calculating the batteries heat generation is through the addition of both the joule heating effects and the entropic changes across the battery. In addition, such values can be derived by identifying the open-circuit voltage (OCV), nominal voltage (V), operating current (I), battery temperature (T) and the rate of change of the open-circuit voltage in relation to temperature (dOCV/dT). This paper focuses on experimental characterization and comparative modelling of the heat generation rate (Q) across several current discharge rates (0.5C, 1C, and 1.5C) of a 18650 cell. The analysis is conducted utilizing several non-linear mathematical functions methods, including polynomial, exponential, and power models. Parameter fitting is carried out over the respective function orders; polynomial (n = 3~7), exponential (n = 2) and power function. The generated parameter fitting functions are then used as heat source functions in a 3-D computational fluid dynamics (CFD) solver under natural convection conditions. Generated temperature profiles are analyzed for errors based on experimental discharge tests, conducted at standard room temperature (25°C). Initial experimental results display low deviation between both experimental and CFD temperature plots. As such, the heat generation function formulated could be easier utilized for larger battery applications than other methods available.

Keywords: computational fluid dynamics, curve fitting, lithium-ion battery, voltage drop

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Authors: Mohammad Mukarram, M. Masroor A. Khan, Daniel Kurjak, Marek Fabrika

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Lemongrass (Cymbopogon flexuosus (Steud.) Wats) is an aromatic grass with great industrial potential. It is cultivated for its essential oil (EO), which has great economic value due to its numerous medicinal, cosmetic, and culinary applications. The present study had the goal to evaluate whether the combined application of silicon nanoparticles (SiNPs) 150 mg L⁻¹ and irradiated chitosan (ICH) 120 mg L⁻¹ can upgrade lemongrass crop and render enhanced growth and productivity. The analyses of growth and photosynthetic parameters, leaf-nitrogen, and reactive oxygen species metabolism, as well as the content of total essential oil, indicated that combined foliar sprays of SiNPs and ICH can significantly (p≤0.05) trigger a general activation of lemongrass metabolism. Overall, the data indicate that concomitant SiNPs and ICH application elicit lemongrass physiology and defence system, and opens new possibilities for their biotechnological application on other related plant species with agronomic potential.

Keywords: photosynthesis, Cymbopogon, antioxidant metabolism, essential oil, ROS, nanoparticles, polysaccharides

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Authors: Mohd Ali Abbas Zaidi, Meenu Sachdeva, Jonaki Sen

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In the vertebrate embryo, the forebrain anlagen develops from the anterior-most region of the neural tube which is the precursor of the central nervous system (CNS). The roof plate located at the dorsal midline region of the forebrain anlagen, acts as a source of several secreted molecules involved in patterning and morphogenesis of the forebrain. One such key morphogenetic event is the invagination of the forebrain roof plate which results in separation of the single forebrain vesicle into two cerebral hemispheres. Retinoic acid (RA) signaling plays a key role in this process. Blocking RA signaling at the dorsal forebrain midline inhibits dorsal invagination and results in the absence of certain key features of this region, such as thinning of the neuroepithelium and a lowering of cell proliferation. At present we are investigating the possibility of other signaling pathways acting in concert with RA signaling to regulate this process. We have focused on BMP signaling, which we found to be active in a mutually exclusive domain to that of RA signaling within the roof plate. We have also observed that there is a change in BMP signaling activity on modulation of RA signaling indicating an antagonistic relationship between the two. Moreover, constitutive activation of BMP signaling seems to completely inhibit thinning and partially affect invagination, leaving the lowering of cell proliferation in the midline unaffected. We are employing in-silico modeling as well as molecular manipulations to investigate the relative contribution if any, of regional differences in rates of cell proliferation and thinning of the neuroepithelium towards the process of invagination. We have found expression of certain cell adhesion molecules in forebrain roof-plate whose mRNA localization across the thickness of neuroepithelium is influenced by Bmp and RA signaling, giving regional rigidity to roof plate and assisting invagination. We also found expression of certain cytoskeleton modifiers in a localized small domains in invaginating forebrain roof plate suggesting that midline invagination is under control of many factors.

Keywords: bone morphogenetic signaling, cytoskeleton, cell adhesion molecules, forebrain roof plate, retinoic acid signaling

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Authors: Ekaterina A. Savchenko, Elena N. Velichko, Evgenii T. Aksenov

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The development of pathological processes, such as cardiovascular and oncological diseases, are accompanied by changes in molecular parameters in cells, tissues, and serum. The study of the behavior of protein molecules in solutions is of primarily importance for diagnosis of such diseases. Various physical and chemical methods are used to study molecular systems. With the advent of the laser and advances in electronics, optical methods, such as scanning electron microscopy, sedimentation analysis, nephelometry, static and dynamic light scattering, have become the most universal, informative and accurate tools for estimating the parameters of nanoscale objects. The electrophoretic light scattering is the most effective technique. It has a high potential in the study of biological solutions and their properties. This technique allows one to investigate the processes of aggregation and dissociation of different macromolecules and obtain information on their shapes, sizes and molecular weights. Electrophoretic light scattering is an analytical method for registration of the motion of microscopic particles under the influence of an electric field by means of quasi-elastic light scattering in a homogeneous solution with a subsequent registration of the spectral or correlation characteristics of the light scattered from a moving object. We modified the technique by using the regime of total internal reflection with the aim of increasing its sensitivity and reducing the volume of the sample to be investigated, which opens the prospects of automating simultaneous multiparameter measurements. In addition, the method of total internal reflection allows one to study biological fluids on the level of single molecules, which also makes it possible to increase the sensitivity and the informativeness of the results because the data obtained from an individual molecule is not averaged over an ensemble, which is important in the study of bimolecular fluids. To our best knowledge the study of electrophoretic light scattering in the regime of total internal reflection is proposed for the first time, latex microspheres 1 μm in size were used as test objects. In this study, the total internal reflection regime was realized on a quartz prism where the free electrophoresis regime was set. A semiconductor laser with a wavelength of 655 nm was used as a radiation source, and the light scattering signal was registered by a pin-diode. Then the signal from a photodetector was transmitted to a digital oscilloscope and to a computer. The autocorrelation functions and the fast Fourier transform in the regime of Brownian motion and under the action of the field were calculated to obtain the parameters of the object investigated. The main result of the study was the dependence of the autocorrelation function on the concentration of microspheres and the applied field magnitude. The effect of heating became more pronounced with increasing sample concentrations and electric field. The results obtained in our study demonstrated the applicability of the method for the examination of liquid solutions, including biological fluids.

Keywords: light scattering, electrophoretic light scattering, electrophoresis, total internal reflection

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Authors: Yong Chen

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To understand the detailed molecular mechanisms of memory formation in engram cells is one of the most fundamental questions in neuroscience. Recent single-cell RNA-seq (scRNA-seq) and single-nucleus RNA-seq (snRNA-seq) techniques have allowed us to explore the sparsely activated engram ensembles, enabling access to the molecular mechanisms that underlie experience-dependent memory formation and consolidation. However, the absence of specific and powerful computational methods to detect memory-related genes (modules) and their regulatory relationships in the sc/snRNA-seq datasets has strictly limited the analysis of underlying mechanisms and memory coding principles in mammalian brains. Here, we present a deep-learning method named SCENTBOX, to detect memory-related gene modules and causal regulatory relationships among themfromsc/snRNA-seq datasets. SCENTBOX first constructs codifferential expression gene network (CEGN) from case versus control sc/snRNA-seq datasets. It then detects the highly correlated modules of differential expression genes (DEGs) in CEGN. The deep network embedding and attention-based convolutional neural network strategies are employed to precisely detect regulatory relationships among DEG genes in a module. We applied them on scRNA-seq datasets of TRAP; Ai14 mouse neurons with fear memory and detected not only known memory-related genes, but also the modules and potential causal regulations. Our results provided novel regulations within an interesting module, including Arc, Bdnf, Creb, Dusp1, Rgs4, and Btg2. Overall, our methods provide a general computational tool for processing sc/snRNA-seq data from case versus control studie and a systematic investigation of fear-memory-related gene modules.

Keywords: sc/snRNA-seq, memory formation, deep learning, gene module, causal inference

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Authors: Tz-Bang Du, Cheng-Han Hsieh, Li-Ping Ju, Hung-Jie Liou

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Polyether amines synthesize by secondary hydroxyl polyether diol play an important role in epoxy hardener. The low molecular weight product is used in low viscosity and high transparent polyamine product for the logo, ground cover, especially for wind turbine blade, while the high molecular weight products are used in advanced agricultures such as a high-speed railway. High-pressure reductive amination process is required for producing these amines. In the condition of higher than 150 atm pressure and 200 degrees Celsius temperature, supercritical ammonia is used as a reactant and also a solvent. It would be a great challenge to select a catalyst support for such high-temperature alkaline circumstance. In this study, we have established a six-autoclave-type (SAT) high-pressure reactor for amination catalyst screening, which six experiment conditions with different temperature and pressure could be examined at the same time. We synthesized copper-nickel catalyst on different shaped alumina catalyst support and evaluated the catalyst activity for high-pressure reductive amination of polypropylene glycol (PPG) by SAT reactor. Ball type gamma alumina, ball type activated alumina and pellet type gamma alumina catalyst supports are evaluated in this study. Gamma alumina supports have shown better activity on PPG reductive amination than activated alumina support. In addition, the catalysts are evaluated in fixed bed reactor. The diamine product was successfully synthesized via this catalyst and the strength of the catalysts is measured. The crush strength of blank supports is about 13.5 lb for both gamma alumina and activated alumina. The strength increases to 20.3 lb after synthesized to be copper-nickel catalyst. After test in the fixed bed high-pressure reductive amination process for 100 hours, the crush strength of the used catalyst is 3.7 lb for activated alumina support, 12.0 lb for gamma alumina support. The gamma alumina is better than activated alumina to use as catalyst support in high-pressure reductive amination process.

Keywords: high pressure reductive amination, copper nickel catalyst, polyether amine, alumina

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Authors: Naeem Ullah, Menglan Duan, Mac Darlington Uche Onuoha

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The lowering of subsea equipment into the deep waters is a challenging job due to the harsh offshore environment. Many researchers have introduced various installation systems to deploy the payload safely into the deep oceans. In general practice, dual floating vessels are not employed owing to the prevalent safety risks and hazards caused by ever-increasing dynamical effects sourced by mutual interaction between the bodies. However, while keeping in the view of the optimal grounds, such as economical one, the Y-method, the two conventional tugboats supporting the equipment by the two independent strands connected to a tri-plate above the equipment, has been employed to study multibody dynamics of the dual barge lifting operations. In this study, the two tugboats and the suspended payload (Y-method) are deployed for the lowering of subsea equipment into the deep waters as a multibody dynamic system. The two-wire ropes are used for the lifting and installation operation by this Y-method installation system. 6-dof (degree of freedom) for each body are considered to establish coupled 18-dof multibody model by embedding technique or velocity transformation technique. The fundamental and prompt advantage of this technique is that the constraint forces can be eliminated directly, and no extra computational effort is required for the elimination of the constraint forces. The inertial frame of reference is taken at the surface of the water as the time-independent frame of reference, and the floating frames of reference are introduced in each body as the time-dependent frames of reference in order to formulate the velocity transformation matrix. The local transformation of the generalized coordinates to the inertial frame of reference is executed by applying the Euler Angle approach. The spherical joints are articulated amongst the multibody as the kinematic joints. The hydrodynamic force, the two-strand forces, the hydrostatic force, and the mooring forces are taken into consideration as the external forces. The radiation force of the hydrodynamic force is obtained by employing the Cummins equation. The wave exciting part of the hydrodynamic force is obtained by using force response amplitude operators (RAOs) that are obtained by the commercial solver ‘OpenFOAM’. The strand force is obtained by considering the wire rope as an elastic spring. The nonlinear hydrostatic force is obtained by the pressure integration technique at each time step of the wave movement. The mooring forces are evaluated by using Faltinsen analytical approach. ‘The Runge Kutta Method’ of Fourth-Order is employed to evaluate the coupled equations of motion obtained for 18-dof multibody model. The results are correlated with the simulated Orcaflex Model. Moreover, the results from Orcaflex Model are compared with the MOSES Model from previous studies. The MBDS of single barge lifting operation from the former studies are compared with the MBDS of the established dual barge lifting operation. The dynamics of the dual barge lifting operation are found larger in magnitude as compared to the single barge lifting operation. It is noticed that the traction at the top connection point of the cable decreases with the increase in the length, and it becomes almost constant after passing through the splash zone.

Keywords: dual barge lifting operation, Y-method, multibody dynamics, shipbuilding, installation of subsea equipment, shipbuilding

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Authors: G. C. Joshi, M. Paul, B. K. Kalita, V. Ranga, J. S. Rawat, P. S. Rawat

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Being a habitat of the global village, every place has established connection through the strength and power of social media piercing through the political boundaries. Social media is a digital platform, where people across the world can interact as it has advantages of being universal, anonymous, easily accessible, indirect interaction, gathering and sharing information. The power of social media lies in the intensity of sharing extreme opinions or feelings, in contrast to the personal interactions which can be easily mapped in the form of Sentiment Mapping. The easy access to social networking sites such as Facebook, Twitter and blogs made unprecedented opportunities for citizens to voice their opinions loaded with dynamics of emotions. These further influence human thoughts where social media plays a very active role. A recent incident of public importance was selected as a case study to map the sentiments of people through Twitter. Understanding those dynamics through the eye of an ordinary people can be challenging. With the help of R-programming language and by the aid of GIS techniques sentiment maps has been produced. The emotions flowing worldwide in the form of tweets were extracted and analyzed. The number of tweets had diminished by 91 % from 25/08/2017 to 31/08/2017. A boom of sentiments emerged near the origin of the case, i.e., Delhi, Haryana and Punjab and the capital showed maximum influence resulting in spillover effect near Delhi. The trend of sentiments was prevailing more as neutral (45.37%), negative (28.6%) and positive (21.6%) after calculating the sentiment scores of the tweets. The result can be used to know the spatial distribution of digital penetration in India, where highest concentration lies in Mumbai and lowest in North East India and Jammu and Kashmir.

Keywords: sentiment mapping, digital literacy, GIS, R statistical language, spatio-temporal

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Authors: Ali Javaid, Rizwan Latif, Syed Adnan Qasim, Imran Shafi

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To control combustion inside a direct injection diesel engine, fuel atomization is the best tool. Controlling combustion helps in reducing emissions and improves efficiency. Cavitation is one of the most important factors that significantly affect the nature of spray before it injects into combustion chamber. Typical fuel injector nozzles are small and operate at a very high pressure, which limits the study of internal nozzle behavior especially in case of diesel engine. Simulating cavitation in a fuel injector will help in understanding the phenomenon and will assist in further development. There is a parametric variation between high speed and high torque low speed diesel engines. The objective of this study is to simulate internal spray characteristics for a low speed high torque diesel engine. In-nozzle cavitation has strong effects on the parameters e.g. mass flow rate, fuel velocity, and momentum flux of fuel that is to be injected into the combustion chamber. The external spray dynamics and subsequently the air – fuel mixing depends on a lot of the parameters of fuel injecting the nozzle. The approach used to model turbulence induced in – nozzle cavitation for high-torque low-speed diesel engine, is homogeneous equilibrium model. The governing equations were modeled using Matlab. Complete Model in question was extensively evaluated by performing 3-D time-dependent simulations on Open FOAM, which is an open source flow solver and implemented in CFD (Computational Fluid Dynamics). Results thus obtained will be analyzed for better evaporation in the near-nozzle region. The proposed analyses will further help in better engine efficiency, low emission, and improved fuel economy.

Keywords: cavitation, HEM model, nozzle flow, open foam, turbulence

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Authors: Mitsuhiro Hirai, Satoshi Ajito, Nobutaka Shimizu, Noriyuki Igarashi, Hiroki Iwase, Shinichi Takata

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Sugars and polyols are known to be bioprotectants preventing such as protein denaturation and enzyme deactivation and widely used as a nontoxic additive in various industrial and medical products. The mechanism of their protective actions has been explained by specific bindings between biological components and additives, changes in solvent viscosities, and surface tension and free energy changes upon transfer of those components into additive solutions. On the other hand, some organisms having tolerances against extreme environment produce stress proteins and/or accumulate sugars in cells, which is called cryptobiosis. In particular, trehalose has been drawing attention relevant to cryptobiosis under external stress such as high or low temperature, drying, osmotic pressure, and so on. The function of cryptobiosis by trehalose has been explained relevant to the restriction of the intra-and/or-inter-molecular movement by vitrification or from the replacement of water molecule by trehalose. Previous results suggest that the structure and interaction between sugar and water are a key determinant for understanding cryptobiosis. Recently, we have shown direct evidence that the protein hydration (solvation) and structural stability against chemical and thermal denaturation significantly depend on sugar species and glycerol. Sugar and glycerol molecules tend to be preferentially or weakly excluded from the protein surface and preserved the native protein hydration shell. Due to the protective action of the protein hydration shell by those molecules, the protein structure is stabilized against chemical (guanidinium chloride) and thermal denaturation. The protective action depends on sugar species. To understand the above trend and difference in detail, it is essentially important to clarify the characteristics of solutions containing those additives. In this study, by using wide-angle X-ray scattering technique covering a wide spatial region (~3-120 Å), we have clarified structures of sugar solutions with the concentration from 5% w/w to 65% w/w. The sugars measured in the present study were monosaccharides (glucose, fructose, mannose) and disaccharides (sucrose, trehalose, maltose). Due to observed scattering data with a wide spatial resolution, we have succeeded in obtaining information on the internal structure of individual sugar molecules and on the correlation between them. Every sugar gradually shortened the average inter-molecular distance as the concentration increased. The inter-molecular interaction between sugar molecules was essentially showed an exclusive tendency for every sugar, which appeared as the presence of a repulsive correlation hole. This trend was more weakly seen for trehalose compared to other sugars. The intermolecular distance and spread of individual molecule clearly showed the dependence of sugar species. We will discuss the relation between the characteristic of sugar solution and its protective action of biological materials.

Keywords: hydration, protein, sugar, X-ray scattering

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Authors: M. Cardenas-Garcia, P. P. Gonzalez-Perez

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Intercellular communication is a necessary condition for cellular functions and it allows a group of cells to survive as a population. Throughout this interaction, the cells work in a coordinated and collaborative way which facilitates their survival. In the case of cancerous cells, these take advantage of intercellular communication to preserve their malignancy, since through these physical unions they can send signs of malignancy. The Wnt/β-catenin signaling pathway plays an important role in the formation of intercellular communications, being also involved in a large number of cellular processes such as proliferation, differentiation, adhesion, cell survival, and cell death. The modeling and simulation of cellular signaling systems have found valuable support in a wide range of modeling approaches, which cover a wide spectrum ranging from mathematical models; e.g., ordinary differential equations, statistical methods, and numerical methods– to computational models; e.g., process algebra for modeling behavior and variation in molecular systems. Based on these models, different simulation tools have been developed from mathematical ones to computational ones. Regarding cellular and molecular processes in cancer, its study has also found a valuable support in different simulation tools that, covering a spectrum as mentioned above, have allowed the in silico experimentation of this phenomenon at the cellular and molecular level. In this work, we simulate and explore the complex interaction patterns of intercellular communication in cancer cells using the Cellulat bioinformatics tool, a computational simulation tool developed by us and motivated by two key elements: 1) a biochemically inspired model of self-organizing coordination in tuple spaces, and 2) the Gillespie’s algorithm, a stochastic simulation algorithm typically used to mimic systems of chemical/biochemical reactions in an efficient and accurate way. The main idea behind the Cellulat simulation tool is to provide an in silico experimentation environment that complements and guides in vitro experimentation in intra and intercellular signaling networks. Unlike most of the cell signaling simulation tools, such as E-Cell, BetaWB and Cell Illustrator which provides abstractions to model only intracellular behavior, Cellulat is appropriate for modeling both intracellular signaling and intercellular communication, providing the abstractions required to model –and as a result, simulate– the interaction mechanisms that involve two or more cells, that is essential in the scenario discussed in this work. During the development of this work we made evident the application of our computational simulation tool (Cellulat) for the modeling and simulation of intercellular communication between normal and cancerous cells, and in this way, propose key molecules that may prevent the arrival of malignant signals to the cells that surround the tumor cells. In this manner, we could identify the significant role that has the Wnt/β-catenin signaling pathway in cellular communication, and therefore, in the dissemination of cancer cells. We verified, using in silico experiments, how the inhibition of this signaling pathway prevents that the cells that surround a cancerous cell are transformed.

Keywords: cancer cells, in silico approach, intercellular communication, key molecules, modeling and simulation

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Authors: Ye Jiang

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To examine how the relationships among multiple institutional logics vary over time and the factors that may impact this process, we conducted a 15-year in-depth longitudinal case study of a Higher Education Institution to examine its exploration in college student management. By employing constructive grounded theory, we developed a four-stage process model comprising separation, formalization, selective bridging, and embeddedness that showed how two contradictory logics become complementary, and finally become a new hybridized logic. We argue that selective bridging is an important step in changing inter-logic relations. We also found that ambidextrous leadership and situational sensemaking are two key factors that drive this process. Our contribution to the literature is threefold. First, we enhance the literature on the changing relationships among multiple institutional logics and our findings advance the understanding of relationships between multiple logics through a dynamic view. While most studies have tended to assume that the relationship among logics is static and persistently in a contentious state, we contend that the relationships among multiple institutional logics can change over time. Competitive logics can become complementary, and a new hybridized logic can emerge therefrom. The four-stage logic hybridization process model offers insights on the logic hybridization process, which is underexplored in the literature. Second, our research reveals that selective bridging is important in making conflicting logics compatible, and thus constitutes a key step in creating new hybridized logic dynamics. Our findings suggest that the relations between multiple logics are manageable and can thus be manipulated for organizational innovation. Finally, the factors influencing the variations in inter-logic relations enrich the understanding of the antecedents of these dynamics.

Keywords: institutional theory, institutional logics, ambidextrous leadership, situational sensemaking

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Authors: Allison Herlene Du Plessis, Dalena (R.M.) Van Rooyen, Wilma Ten Ham-Baloyi, Sihaam Jardien-Baboo

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Introduction: Women die in pregnancy and childbirth for five main reasons—severe bleeding, infections, unsafe abortions, hypertensive disorders (pre-eclampsia and eclampsia), and medical complications including cardiac disease, diabetes, or HIV/AIDS complicated by pregnancy. In 2015, WHO classified sepsis as the third highest cause for maternal mortalities in the world. Chorioamnionitis is a clinical syndrome of intrauterine infection during any stage of the pregnancy and it refers to ascending bacteria from the vaginal canal up into the uterus, causing infection. While the incidence rates for chorioamnionitis are not well documented, complications related to chorioamnionitis are well documented and midwives still struggle to identify this condition in time due to its complex nature. Few diagnostic methods are available in public health services, due to escalated laboratory costs. Often the affordable biomarkers, such as C-reactive protein CRP, full blood count (FBC) and WBC, have low significance in diagnosing chorioamnionitis. A lack of screening impacts on effective and timeous management of chorioamnionitis, and early identification and management of risks could help to prevent neonatal complications and reduce the subsequent series of morbidities and healthcare costs of infants who are health foci of perinatal infections. Objective: This integrative literature review provides an overview of current best research evidence on the screening of women at risk for chorioamnionitis. Design: An integrative literature review was conducted using a systematic electronic literature search through EBSCOhost, Cochrane Online, Wiley Online, PubMed, Scopus and Google. Guidelines, research studies, and reports in English related to chorioamnionitis from 2008 up until 2020 were included in the study. Findings: After critical appraisal, 31 articles were included. More than one third (67%) of the literature included ranked on the three highest levels of evidence (Level I, II and III). Data extracted regarding screening for chorioamnionitis was synthesized into four themes, namely: screening by clinical signs and symptoms, screening by causative factors of chorioamnionitis, screening of obstetric history, and essential biomarkers to diagnose chorioamnionitis. Key conclusions: There are factors that can be used by midwives to identify women at risk for chorioamnionitis. However, there are a paucity of established sociological, epidemiological and behavioral factors to screen this population. Several biomarkers are available to diagnose chorioamnionitis. Increased Interleukin-6 in amniotic fluid is the better indicator and strongest predictor of histological chorioamnionitis, whereas the available rapid matrix-metalloproteinase-8 test requires further testing. Maternal white blood cells count (WBC) has shown poor selectivity and sensitivity, and C-reactive protein (CRP) thresholds varied among studies and are not ideal for conclusive diagnosis of subclinical chorioamnionitis. Implications for practice: Screening of women at risk for chorioamnionitis by health care providers providing care for pregnant women, including midwives, is important for diagnosis and management before complications arise, particularly in resource-constraint settings.

Keywords: chorioamnionitis, guidelines, best evidence, screening, diagnosis, pregnant women

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Authors: Eirini Konstanta, Cedric Gouedard, Aggeliki Delimitsou, Stefania Patera, Samuel Murray

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Introduction: Quality reference DNA standards (QRS) for molecular testing by next-generation sequencing (NGS) are essential for accurate quantitation of copy number variations (CNV) for germline and variant allelic frequencies (VAF) for somatic analyses. Objectives: Presently, several molecular analytics for oncology patients are reliant upon quantitative metrics. Test validation and standardisation are also reliant upon the availability of surrogate control materials allowing for understanding test LOD (limit of detection), sensitivity, specificity. We have developed a dual calibration platform allowing for QRS pairs to be included in analysed DNA samples, allowing for accurate quantitation of CNV and VAF metrics within and between patient samples. Methods: QRS™ blocks up to 500nt were designed for common NGS panel targets incorporating ≥ 2 identification tags (IDTDNA.com). These were analysed upon spiking into gDNA, somatic, and ctDNA using a proprietary CalSuite™ platform adaptable to common LIMS. Results: We demonstrate QRS™ calibration reproducibility spiked to 5–25% at ± 2.5% in gDNA and ctDNA. Furthermore, we demonstrate CNV and VAF within and between samples (gDNA and ctDNA) with the same reproducibility (± 2.5%) in a clinical sample of lung cancer and HBOC (EGFR and BRCA1, respectively). CNV analytics was performed with similar accuracy using a single pair of QRS calibrators when using multiple single targeted sequencing controls. Conclusion: Dual paired QRS™ calibrators allow for accurate and reproducible quantitative analyses of CNV, VAF, intrinsic sample allele measurement, inter and intra-sample measure not only simplifying NGS analytics but allowing for monitoring clinically relevant biomarker VAF across patient ctDNA samples with improved accuracy.

Keywords: calibrator, CNV, gene copy number, VAF

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Authors: Shahed Vahedi, Mohd Salmi Md Noorani

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This paper investigates cluster synchronization phenomena between community networks. We focus on the situation where a variety of dynamics occur in the clusters. In particular, we show that different synchronization states simultaneously occur between the networks. The controller is designed having an adaptive control gain, and theoretical results are derived via Lyapunov stability. Simulations on well-known dynamical systems are provided to elucidate our results.

Keywords: cluster synchronization, adaptive control, community network, simulation

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Authors: Vadanasundari Vedarethinam, Kun Qian

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The metabolic analysis is more distal over proteomics and genomics engaging in clinics and needs rationally distinct techniques, designed materials, and device for clinical diagnosis. Conventional techniques such as spectroscopic techniques, biochemical analyzers, and electrochemical have been used for metabolic diagnosis. Currently, there are four major challenges including (I) long-term process in sample pretreatment; (II) difficulties in direct metabolic analysis of biosamples due to complexity (III) low molecular weight metabolite detection with accuracy and (IV) construction of diagnostic tools by materials and device-based platforms for real case application in biomedical applications. Development of chips with nanomaterial is promising to address these critical issues. Mass spectroscopy (MS) has displayed high sensitivity and accuracy, throughput, reproducibility, and resolution for molecular analysis. Particularly laser desorption/ ionization mass spectrometry (LDI MS) combined with devices affords desirable speed for mass measurement in seconds and high sensitivity with low cost towards large scale uses. We developed a plasmonic chip for clinical metabolic fingerprinting as a hot carrier in LDI MS by series of chips with gold nanoshells on the surface through controlled particle synthesis, dip-coating, and gold sputtering for mass production. We integrated the optimized chip with microarrays for laboratory automation and nanoscaled experiments, which afforded direct high-performance metabolic fingerprinting by LDI MS using 500 nL of serum, urine, cerebrospinal fluids (CSF) and exosomes. Further, we demonstrated on-chip direct in-vitro metabolic diagnosis of early-stage lung cancer patients using serum and exosomes without any pretreatment or purifications. To our best knowledge, this work initiates a bionanotechnology based platform for advanced metabolic analysis toward large-scale diagnostic use.

Keywords: plasmonic chip, metabolic fingerprinting, LDI MS, in-vitro diagnostics

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Authors: Sinem Tas

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This research paper attempts to study the perspective of personal experience in relation to spatial dynamics and artistic outcomes within the realm of cultural identity. This article serves as a partial analysis within a broader PhD investigation that focuses on the cultural dynamics and political structures behind cultural identity through an autoethnography of narrative while presenting its correlation with artistic creation in the context of space and people. Focusing on the artistic/creative practice project AUTRUI, the primary goal is to analyse and understand the influence of personal experiences and culturally constructed identity as an artist in resulting in the compositional modality of the last image considering self-reflective experience. Referencing the works of Joyce Davidson and Christine Milligan - the scholars who emphasise the importance of emotion and spatial experience in geographical studies contribute to this work as they highlight the significance of emotion across various spatial scales in their work Embodying Emotion Sensing Space: Introducing Emotional Geographies (2004). Their perspective suggests that understanding emotions within different spatial contexts is crucial for comprehending human experiences and interactions with space. Incorporating the insights of scholars like Yi-Fu Tuan, particularly his seminal work Space and Place: The Perspective of Experience (1979), is important for creating an in-depth frame of geographical experience. Tuan's humanistic perspective on space and place provides a valuable theoretical framework for understanding the interplay between personal experiences and spatial contexts. A substantial contextualisation of the geopolitics of Turkey - the implications for national identity and cohesion - will be addressed by drawing an outline of the political and geographical frame as a methodological strategy to understand the dynamics behind this research. Besides the bibliographical reading, the methods used to study this relation are participatory observation, memory work along with memoir analysis, personal interviews, and discussion of photographs and news. The utilisation of the self as data requires the analysis of the written sources with personal engagement. By delving into written sources such as written communications or diaries as well as memoirs, the research gains a firsthand perspective, enriching the analytical depth of the study. Furthermore, the examination of photography and news articles serves as a valuable means of contextualising experiences from a journalist's background within specific geographical settings. The inclusion of interviews with close family members access provides firsthand perspectives and intimate insights rooted in shared experiences within similar geographical contexts, offering complementary insights and diversified viewpoints, enhancing the comprehensiveness of the investigation.

Keywords: art, autoethnography, place and space, Turkey

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Authors: Dilesh Indorkar

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The aromatic, six membered ring containing three nitrogen atoms are known as triazines. Three triazines are theoretically possible, 1,3,5-triazine, 1,2,4-triazine and 1,2,3-triazine[1]. The 1,3,5-triazines are amongst the oldest known organic compounds. Originally they were called the symmetric triazines. Usuelly abbreviated to s- or sys triazines. The numbering follows the usual convention of beginning at the hetero atom as shown for the parent compound 1,3,5-triazine (I). The triazine rings, each contain 6 pi electrons which fill three bonding molecular orbital there are also three pairs of non bonding electrons in each molecule which are responsible for basic properties of the compounds.

Keywords: s-triazine, thiazoline, isoxazoline, benzoxazine heterocyclic

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Authors: K. Tahir, C. Belfedal, T. Allaoui, C. Gerard, M. Doumi

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In this paper, we presented an optimized RST controller using Particle Swarm Optimization (PSO) meta-heuristic technique of the active and reactive power regulation of a grid connected wind turbine based on a wound field synchronous generator. This regulation is achieved below the synchronous speed, by means of a maximum power point tracking algorithm. The control of our system is tested under typical wind variations and parameters variation, fault grid condition by simulation. Some results are presented and discussed to prove simplicity and efficiency of the WRSG control for WECS. On the other hand, according to simulation results, variable speed driven WRSG is not significantly impacted in fault conditions.

Keywords: wind energy, particle swarm optimization, wound rotor synchronous generator, power control, RST controller, maximum power point tracking

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Authors: Prateek Sharma, Venkata Ramachandrarao Maddali, Kapil Kukreja, B. N. Mohapatra

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Waste management is one of the pressing issues of India. Several initiatives by the Indian Government, including the recent one “Swachhata hi Seva” campaign launched by Prime Minister on 15th August 2018, can be one of the game changers to waste disposal. Under this initiative, the government, cement industry and other stakeholders are working hand in hand to dispose of single-use plastics in cement plants in rotary kilns. This is an exemplary effort and a move that establishes the Indian Cement industry as one of the key players in a circular economy. One of the cement plants in Southern India has been mandated by the state government to co-process shredded plastic and refuse-derived fuel (RDF) available in nearby regions as an alternative fuel in their cement plant. The plant has set a target of 25 % thermal substitution rate (TSR) by RDF in the next five years. Most of the cement plants in India and abroad have achieved high TSR through pre calciner firing. But the cement plant doesn’t have the precalciner and has to achieve this daunting task of 25 % TSR by firing through the main kiln burner. Since RDF is a heterogeneous waste with the change in fuel quality, it is difficult to achieve this task; hence plant has to resort to firing some portion of RDF/plastics at kiln inlet. But kiln inlet has reducing conditions as observed during measurements) under baseline condition. The combustion behavior of RDF of different sizes at different firing locations in riser was studied with the help of a computational fluid dynamics tool. It has been concluded that RDF above 50 mm size results in incomplete combustion leading to CO formation. Moreover, best firing location appears to be in the bottom portion of the kiln riser.

Keywords: kiln inlet, plastics, refuse derived fuel, thermal substitution rate

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Authors: Luisa Perez-Mujica

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Traditionally, non-compliance in water regulation has been understood to be attributable to lack of information or knowledge of regulations. In other words, it is confusing behavioural change and education with communication or regulations. However, compliance is a complex response to water regulation factors including 1) knowledge and understanding of regulations; 2) perception that resources are overregulated; 3) presence of regulatory officers in the field; 4) accurate communication of what is being protected; 5) time lag between behavioral change projects and observation of outcomes and 6) how success of behavioral change is measured and evaluated. This paper presents a framework for designing education and behavioral change projects by understanding non-compliance in terms of the interaction of its factors, including a process for prioritizing projects, actions, evaluation and monitoring of outcomes. By taking a systemic approach to compliance, a more directed type of actions can be efficiently identified and prioritized, preventing the reactive nature of education and behavioral change projects.

Keywords: water regulation, compliance, behaviour change, systems thinking

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Authors: Abhishek, Seema Devi, Jyoti Ohri

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A mobile ad hoc network (MANET) represents a system of wireless mobile nodes that can self-organize freely and dynamically into arbitrary and temporary network topology. Unlike a wired network, wireless network interface has limited transmission range. Routing is the task of forwarding data packets from source to a given destination. Ad-hoc On Demand Distance Vector (AODV) routing protocol creates a path for a destination only when it required. This paper describes the implementation of AODV routing protocol using MATLAB-based Truetime simulator. In MANET's node movements are not fixed while they are random in nature. Hence intelligent techniques i.e. fuzzy and ANFIS are used to optimize the transmission range. In this paper, we compared the transmission range of AODV, fuzzy AODV and ANFIS AODV. For soft computing AODV, we have taken transmitted power and received threshold as input and transmission range as output. ANFIS gives better results as compared to fuzzy AODV.

Keywords: ANFIS, AODV, fuzzy, MANET, reactive routing protocol, routing protocol, truetime

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Authors: Sruthi Ramagiri, Rajeev T.

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Free radical damage has been entailed as the major culprit in the ischemic stroke contributing for oxidative damage. Recent investigations on Hydroxy Safflower Yellow A (HSYA) suggested its role in cerebral ischemia and various neurodegenerative disorders with unidentified molecular mechanisms. The current study was designed to investigate putative therapeutic role and possible molecular mechanisms of HSYA administration during the onset of reperfusion in cerebral ischemia-reperfusion (I/R) injury in cerebral stroke. Cerebral stroke was achieved by focal ischemic model. HSYA (10 mg/kg) was injected intravenously via the tail vein 5 minutes before reperfusion. Losses of sensorimotor abilities were evaluated by neurological scoring, spontaneous locomotor activity, and rotarod performance. Extent of oxidative stress was evaluated by biochemical parameters i.e., malondialdehyde (MDA), Glutathione (GSH), Super Oxide Dismutase (SOD) and catalase levels. The infarct volume of brain was assessed by 2,3,5-triphenyl tetrazolium chloride (TTC) staining technique. Increased cerebral injury (I/R) was evidenced by motor impairment, increased infarct volume and elevation of MDA levels along with significant reduction in antioxidant i.e.,MDA levels along with significant reduction in antioxidant i.e., GSH, SOD and catalase levels when compared to sham control. However, post conditioning with HSYA (10 mg/kg, i.v.) at the onset of reperfusion has significantly ameliorated sensorimotor abilities, attenuated MDA levels and reduced the infarct volume as compared with vehicle treated I/R injury group. Moreover, HSYA treatments improved antioxidant enzyme levels as compared with vehicle treated I/R-injury group. In conclusion, it may be suggested that HSYA post conditioning could be novel therapeutic approach against I/R injury in cerebral stroke possibly through its anti-oxidant mechanism.

Keywords: HSYA, Ischemia reperfusion injury, oxidative stress, stroke

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Authors: Ben Otange, Wolfgang Parak, Florian Schulz, Michael Alexander Rubhausen

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The feasibility of extending the usage of molecular imprinting technique in complex biomolecules is demonstrated in this research. This technique is promising in diverse applications in areas such as drug delivery, diagnosis of diseases, catalysts, and impurities detection as well as treatment of various complications. While molecularly imprinted polymers MIP remain robust in the synthesis of molecules with remarkable binding sites that have high affinities to specific molecules of interest, extending the usage to complex biomolecules remains futile. This work reports on the successful synthesis of MIP from complex proteins: BSA, Transferrin, and MUC1. We show in this research that despite the heterogeneous binding sites and higher conformational flexibility of the chosen proteins, relying on their respective epitopes and motifs rather than the whole template produces highly sensitive and selective MIPs for specific molecular binding. Introduction: Proteins are vital in most biological processes, ranging from cell structure and structural integrity to complex functions such as transport and immunity in biological systems. Unlike other imprinting templates, proteins have heterogeneous binding sites in their complex long-chain structure, which makes their imprinting to be marred by challenges. In addressing this challenge, our attention is inclined toward the targeted delivery, which will use molecular imprinting on the particle surface so that these particles may recognize overexpressed proteins on the target cells. Our goal is thus to make surfaces of nanoparticles that specifically bind to the target cells. Results and Discussions: Using epitopes of BSA and MUC1 proteins and motifs with conserved receptors of transferrin as the respective templates for MIPs, significant improvement in the MIP sensitivity to the binding of complex protein templates was noted. Through the Fluorescence Correlation Spectroscopy FCS measurements on the size of protein corona after incubation of the synthesized nanoparticles with proteins, we noted a high affinity of MIPs to the binding of their respective complex proteins. In addition, quantitative analysis of hard corona using SDS-PAGE showed that only a specific protein was strongly bound on the respective MIPs when incubated with similar concentrations of the protein mixture. Conclusion: Our findings have shown that the merits of MIPs can be extended to complex molecules of higher biomolecular mass. As such, the unique merits of the technique, including high sensitivity and selectivity, relative ease of synthesis, production of materials with higher physical robustness, and higher stability, can be extended to more templates that were previously not suitable candidates despite their abundance and usage within the body.

Keywords: molecularly imprinted polymers, specific binding, drug delivery, high biomolecular mass-templates

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Authors: Megha Jain, K. K. Pathak

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In sub-tropical humid climates, it is estimated most of the urban peak load of energy consumption is used to satisfy air-conditioning or air-coolers cooling demand in summer time. As the urbanization rate in developing nation – like the case in India is rising rapidly, the pressure placed on energy resources to satisfy inhabitants’ indoor comfort requirements is consequently increasing too. This paper introduces passive cooling through roof as a means of reducing energy cooling loads for satisfying human comfort requirements in a sub-tropical climate. Experiments were performed by applying different insulators which are locally available solar reflective materials to insulate the roofs of five rooms of 4 case buildings; three rooms having RCC (Reinforced Cement Concrete) roof and two having Asbestos sheet roof of existing buildings. The results are verified by computer simulation using Computational Fluid Dynamics tools with FLUENT software. The result of using solar reflective paint with high albedo coating shows a fall of 4.8⁰C in peak hours and saves 303 kWh considering energy load with air conditioner during the summer season in comparison to non insulated flat roof energy load of residential buildings in Bhopal. An optimum solution of insulator for both types of roofs is presented. It is recommended that the selected cool roof solution be combined with insulation on other elements of envelope, to increase the indoor thermal comfort. The application is intended for low cost residential buildings in composite and warm climate like Bhopal.

Keywords: cool roof, computational fluid dynamics, energy loads, insulators, passive cooling, subtropical climate, thermal performance

Procedia PDF Downloads 158