Search results for: enhanced ideal gas molecular movement (EIGMM)
6646 Enhanced Disk-Based Databases towards Improved Hybrid in-Memory Systems
Authors: Samuel Kaspi, Sitalakshmi Venkatraman
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In-memory database systems are becoming popular due to the availability and affordability of sufficiently large RAM and processors in modern high-end servers with the capacity to manage large in-memory database transactions. While fast and reliable in-memory systems are still being developed to overcome cache misses, CPU/IO bottlenecks and distributed transaction costs, disk-based data stores still serve as the primary persistence. In addition, with the recent growth in multi-tenancy cloud applications and associated security concerns, many organisations consider the trade-offs and continue to require fast and reliable transaction processing of disk-based database systems as an available choice. For these organizations, the only way of increasing throughput is by improving the performance of disk-based concurrency control. This warrants a hybrid database system with the ability to selectively apply an enhanced disk-based data management within the context of in-memory systems that would help improve overall throughput. The general view is that in-memory systems substantially outperform disk-based systems. We question this assumption and examine how a modified variation of access invariance that we call enhanced memory access, (EMA) can be used to allow very high levels of concurrency in the pre-fetching of data in disk-based systems. We demonstrate how this prefetching in disk-based systems can yield close to in-memory performance, which paves the way for improved hybrid database systems. This paper proposes a novel EMA technique and presents a comparative study between disk-based EMA systems and in-memory systems running on hardware configurations of equivalent power in terms of the number of processors and their speeds. The results of the experiments conducted clearly substantiate that when used in conjunction with all concurrency control mechanisms, EMA can increase the throughput of disk-based systems to levels quite close to those achieved by in-memory system. The promising results of this work show that enhanced disk-based systems facilitate in improving hybrid data management within the broader context of in-memory systems.Keywords: in-memory database, disk-based system, hybrid database, concurrency control
Procedia PDF Downloads 4176645 Analysis and Design of Simultaneous Dual Band Harvesting System with Enhanced Efficiency
Authors: Zina Saheb, Ezz El-Masry, Jean-François Bousquet
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This paper presents an enhanced efficiency simultaneous dual band energy harvesting system for wireless body area network. A bulk biasing is used to enhance the efficiency of the adapted rectifier design to reduce Vth of MOSFET. The presented circuit harvests the radio frequency (RF) energy from two frequency bands: 1 GHz and 2.4 GHz. It is designed with TSMC 65-nm CMOS technology and high quality factor dual matching network to boost the input voltage. Full circuit analysis and modeling is demonstrated. The simulation results demonstrate a harvester with an efficiency of 23% at 1 GHz and 46% at 2.4 GHz at an input power as low as -30 dBm.Keywords: energy harvester, simultaneous, dual band, CMOS, differential rectifier, voltage boosting, TSMC 65nm
Procedia PDF Downloads 4046644 Characterization of Enhanced Thermostable Polyhydroxyalkanoates
Authors: Ahmad Idi
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The biosynthesis and properties of polyhydroxyalkanoate (PHA) are determined by the bacterial strain and the culture condition. Hence this study elucidates the structure and properties of PHA produced by a newly isolated strain of photosynthetic bacterium, Rhodobacter sphaeroides ADZ101 grown under the optimized culture condition. The properties of the accumulated PHA were determined via FTIR, NMR, TGA, and GCMS analyses. The results showed that acetate and ammonia chloride had the highest PHA accumulation with a ratio of 32.5 mM at neutral pH. The structural analyses showed that the polymer comprises both short and medium-chain length monomers ranging from C5, C13, C14, and C18, as well as the presence of novel PHA monomers. The thermal analysis revealed that the maximum temperature of decomposition occurred at 395°C and 454°C, indicating two major decomposition reactions. Thus this bacterial strain, optimized culture condition, and the abundance of novel monomers enhanced the thermostability of the accumulated PHA.Keywords: bioplastic polyhydroxyalkanoates Rhodobacter sphaeroides ADZ101 thermostable PHA
Procedia PDF Downloads 1456643 Molecular Identification and Genotyping of Human Brucella Strains Isolated in Kuwait
Authors: Abu Salim Mustafa
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Brucellosis is a zoonotic disease endemic in Kuwait. Human brucellosis can be caused by several Brucella species with Brucella melitensis causing the most severe and Brucella abortus the least severe disease. Furthermore, relapses are common after successful chemotherapy of patients. The classical biochemical methods of culture and serology for identification of Brucellae provide information about the species and serotypes only. However, to differentiate between relapse and reinfection/epidemiological investigations, the identification of genotypes using molecular methods is essential. In this study, four molecular methods [16S rRNA gene sequencing, real-time PCR, enterobacterial repetitive intergenic consensus (ERIC)-PCR and multilocus variable-number tandem-repeat analysis (MLVA)-16] were evaluated for the identification and typing of 75 strains of Brucella isolated in Kuwait. The 16S rRNA gene sequencing suggested that all the strains were B. melitensis and real-time PCR confirmed their species identity as B. melitensis. The ERIC-PCR band profiles produced a dendrogram of 75 branches suggesting each strain to be of a unique type. The cluster classification, based on ~ 80% similarity, divided all the ERIC genotypes into two clusters, A and B. Cluster A consisted of 9 ERIC genotypes (A1-A9) corresponding to 9 individual strains. Cluster B comprised of 13 ERIC genotypes (B1-B13) with B5 forming the largest cluster of 51 strains. MLVA-16 identified all isolates as B. melitensis and divided them into 71 MLVA-types. The cluster analysis of MLVA-16-types suggested that most of the strains in Kuwait originated from the East Mediterranean Region, a few from the African group and one new genotype closely matched with the West Mediterranean region. In conclusion, this work demonstrates that B. melitensis, the most pathogenic species of Brucella, is prevalent in Kuwait. Furthermore, MLVA-16 is the best molecular method, which can identify the Brucella species and genotypes as well as determine their origin in the global context. Supported by Kuwait University Research Sector grants MI04/15 and SRUL02/13.Keywords: Brucella, ERIC-PCR, MLVA-16, RT-PCR, 16S rRNA gene sequencing
Procedia PDF Downloads 3916642 Application of Nuclear Magnetic Resonance (1H-NMR) in the Analysis of Catalytic Aquathermolysis: Colombian Heavy Oil Case
Authors: Paola Leon, Hugo Garcia, Adan Leon, Samuel Munoz
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The enhanced oil recovery by steam injection was considered a process that only generated physical recovery mechanisms. However, there is evidence of the occurrence of a series of chemical reactions, which are called aquathermolysis, which generates hydrogen sulfide, carbon dioxide, methane, and lower molecular weight hydrocarbons. These reactions can be favored by the addition of a catalyst during steam injection; in this way, it is possible to generate the original oil in situ upgrading through the production increase of molecules of lower molecular weight. This additional effect could increase the oil recovery factor and reduce costs in transport and refining stages. Therefore, this research has focused on the experimental evaluation of the catalytic aquathermolysis on a Colombian heavy oil with 12,8°API. The effects of three different catalysts, reaction time, and temperature were evaluated in a batch microreactor. The changes in the Colombian heavy oil were quantified through nuclear magnetic resonance 1H-NMR. The relaxation times interpretation and the absorption intensity allowed to identify the distribution of the functional groups in the base oil and upgraded oils. Additionally, the average number of aliphatic carbons in alkyl chains, the number of substituted rings, and the aromaticity factor were established as average structural parameters in order to simplify the samples' compositional analysis. The first experimental stage proved that each catalyst develops a different reaction mechanism. The aromaticity factor has an increasing order of the salts used: Mo > Fe > Ni. However, the upgraded oil obtained with iron naphthenate tends to form a higher content of mono-aromatic and lower content of poly-aromatic compounds. On the other hand, the results obtained from the second phase of experiments suggest that the upgraded oils have a smaller difference in the length of alkyl chains in the range of 240º to 270°C. This parameter has lower values at 300°C, which indicates that the alkylation or cleavage reactions of alkyl chains govern at higher reaction temperatures. The presence of condensation reactions is supported by the behavior of the aromaticity factor and the bridge carbons production between aromatic rings (RCH₂). Finally, it is observed that there is a greater dispersion in the aliphatic hydrogens, which indicates that the alkyl chains have a greater reactivity compared to the aromatic structures.Keywords: catalyst, upgrading, aquathermolysis, steam
Procedia PDF Downloads 1106641 Aqueous Hydrogen Sulphide in Slit-Shaped Silica Nano-Pores: Confinement Effects on Solubility, Structural and Dynamical Properties
Authors: Sakiru Badmos, David R. Cole, Alberto Striolo
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It is known that confinement in nm-size pores affects many structural and transport properties of water and co-existing volatile species. Of particular interest for fluids in sub-surface systems, in catalysis, and in separations are reports that confinement can enhance the solubility of gases in water. Equilibrium molecular dynamics simulations were performed for aqueous H₂S confined in slit-shaped silica pores at 313K. The effect of pore width on the H₂S solubility in water was investigated. Other properties of interest include the molecular distribution of the various fluid molecules within the pores, the hydration structure for solvated H₂S molecules, and the dynamical properties of the confined fluids. The simulation results demonstrate that confinement reduces the H₂S solubility in water and that the solubility increases with pore size. Analysis of spatial distribution functions suggests that these results are due to perturbations on the coordination of water molecules around H₂S due to confinement. Confinement is found to dampen the dynamical properties of aqueous H₂S as well. Comparing the results obtained for aqueous H₂S to those reported elsewhere for aqueous CH₄, it can be concluded that H₂S permeates hydrated slit-shaped silica nano-pores faster than CH₄. In addition to contributing to better understanding the behavior of fluids in subsurface formations, these observations could also have important implications for developing new natural gas sweetening technologies.Keywords: confinement, interfacial properties, molecular dynamic simulation, sub-surface formations
Procedia PDF Downloads 1646640 Staying Cool in the Heat: How Tropical Finches Behaviorally Adjust to Extreme Heat in the Wild
Authors: Mara F. Müller, Simon C. Griffith, Tara L. Crewe, Mirjam Kaestli, Sydney J. Collett, Ian J. Radford, Hamish A. Campbell
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The intensity and frequency of heat waves have been progressively increasing because of climate change. Passerines that inhabit very hot regions are already close to their physiological thermal limit and are thus considered highly susceptible to increased ambient temperatures. However, the extent by which passerines behaviorally compensate for extreme heat in their natural habitat has rarely been assessed due to monitoring challenges. To address this knowledge gap, coded VHF-nano transmitters were attached to a tropical passerine (Gouldian finch, Chloebia gouldiae). Fine-scale activity and movement were monitored throughout the hottest and driest period of the year using an array of static VHF-receivers. The finches were found to typically show a peak activity for a few hours at sunrise and remained relatively quiescent for the rest of the day. However, on extremely hot days (max temperature >38ºC), finches showed higher activity levels earlier in the morning and presented a second peak in the afternoon. Gouldian finches are physiologically challenged when ambient temperatures exceed 38ºC, suggesting the shift in movement activity reflects a behavioral mitigation strategy to extreme heat. These tropical finches already exist on an energetic knife-edge during this time of the year due to resource scarcity. Hence, the increased energetic expenditure to mitigate thermal stress may be detrimental. The study demonstrates the value of VHF-telemetry technology in monitoring the impact of global change on the biology of small-bodied mobile species.Keywords: animal tracking, biotelemetry, climate change, extreme heat, movement activity, radiotelemetry, VHF-telemetry
Procedia PDF Downloads 916639 Meat Products Demand in Oyo West Local Government: An Application of Almost Ideal Demand System (LA/AIDS)
Authors: B. A. Adeniyi, S. A. Daud, O. Amao
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The study investigates consumer demand for meat products in Oyo West Local Government using linear approximate almost ideal demand system (LA/AIDS). Questions that were addressed by the study include: first, what is the type and quantity of meat products available to the household and their demand pattern? Second is the investigation of the factors that affect meat products demand pattern and proportion of income that is spent on them. For the above purpose cross-sectional data were collected from 156 households of the study area and analyzed to reveal the functional relationship between meat products consumption and some socio-economic variables of the household. Results indicated that per capita meat consumption increased as household income and education increased but decreased with age. It was also found that male tend to consume more meat products than their female counterparts and that increase in household size will first increased per caput meat consumption but later decreased it. Price also tends to greatly influence the demand pattern of meat products. The results of elasticity computed from the results of regression analysis revealed that own price elasticity for all meat products were negative which indicated that they were normal products while cross and expenditure elasticity were positive which further confirmed that meat products were normal and substitute products. This study therefore concludes that the relevance of these variables imposed a great challenge to the policy makers and the government, in the sense that more cost effective methods of meat production technology have to be devised in other to make consumption of meat products more affordable.Keywords: meat products, consumption, animal production, technology
Procedia PDF Downloads 2476638 Functional Characterization of Transcriptional Regulator WhiB Proteins of Mycobacterium Tuberculosis
Authors: Sonam Kumari
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Mycobacterium tuberculosis (Mtb), the causative agent of tuberculosis, possesses a remarkable feature of entering into and emerging from a persistent state. The mechanism by which Mtb switches from the dormant state to the replicative form is still poorly characterized. Proteome studies have given us an insight into the role of certain proteins in giving stupendous virulence to Mtb, but numerous dotsremain unconnected and unaccounted. The WhiB family of proteins is one such protein that is associated with developmental processes in actinomycetes.Mtb has seven such proteins (WhiB1 to WhiB7).WhiB proteins are transcriptional regulators; their conserved C-terminal HTH motif is involved in DNA binding. They regulate various essential genes of Mtbby binding to their promoter DNA. Biophysical Analysis of the effect of DNA binding on WhiB proteins has not yet been appropriately characterized. Interaction with DNA induces conformational changes in the WhiB proteins, confirmed by steady-state fluorescence and circular dichroism spectroscopy. ITC has deduced thermodynamic parameters and the binding affinity of the interaction. Since these transcription factors are highly unstable in vitro, their stability and solubility were enhanced by the co-expression of molecular chaperones. The present study findings help determine the conditions under which the WhiB proteins interact with their interacting partner and the factors that influence their binding affinity. This is crucial in understanding their role in regulating gene expression in Mtbandin targeting WhiB proteins as a drug target to cure TB.Keywords: tuberculosis, WhiB proteins, mycobacterium tuberculosis, nucleic acid binding
Procedia PDF Downloads 1046637 Uncommon Causes of Acute Abdominal Pain: A Pictorial Essay
Authors: Mahesh Hariharan, Rajan Balasubramaniam, Sharath Kumar Shetty, Shanthala Yadavalli, Mohammed Ahetasham, Sravya Devarapalli
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Acute abdomen is one of the most common clinical conditions requiring a radiological investigation. Ultrasound is the primary modality of choice which can diagnose some of the common causes of acute abdomen. However, sometimes the underlying cause for the pain is far more complicated than expected to mandate a high degree of suspicion to suggest further investigation with contrast-enhanced computed tomography or magnetic resonance imaging. Here, we have compiled a comprehensive series of selected cases to highlight the conditions which can be easily overlooked unless carefully sought for. This also emphasizes the importance of multimodality approach to arrive at the final diagnosis with an increased overall diagnostic accuracy which in turn improves patient management and prognosis.Keywords: acute abdomen, contrast-enhanced computed tomography scan, magnetic resonance imaging, plain radiographs, ultrasound
Procedia PDF Downloads 3646636 The Effects of Aging on Visuomotor Behaviors in Reaching
Authors: Mengjiao Fan, Thomson W. L. Wong
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It is unavoidable that older adults may have to deal with aging-related motor problems. Aging is highly likely to affect motor learning and control as well. For example, older adults may suffer from poor motor function and quality of life due to age-related eye changes. These adverse changes in vision results in impairment of movement automaticity. Reaching is a fundamental component of various complex movements, which is therefore beneficial to explore the changes and adaptation in visuomotor behaviors. The current study aims to explore how aging affects visuomotor behaviors by comparing motor performance and gaze behaviors between two age groups (i.e., young and older adults). Visuomotor behaviors in reaching under providing or blocking online visual feedback (simulated visual deficiency) conditions were investigated in 60 healthy young adults (Mean age=24.49 years, SD=2.12) and 37 older adults (Mean age=70.07 years, SD=2.37) with normal or corrected-to-normal vision. Participants in each group were randomly allocated into two subgroups. Subgroup 1 was provided with online visual feedback of the hand-controlled mouse cursor. However, in subgroup 2, visual feedback was blocked to simulate visual deficiency. The experimental task required participants to complete 20 times of reaching to a target by controlling the mouse cursor on the computer screen. Among all the 20 trials, start position was upright in the center of the screen and target appeared at a randomly selected position by the tailor-made computer program. Primary outcomes of motor performance and gaze behaviours data were recorded by the EyeLink II (SR Research, Canada). The results suggested that aging seems to affect the performance of reaching tasks significantly in both visual feedback conditions. In both age groups, blocking online visual feedback of the cursor in reaching resulted in longer hand movement time (p < .001), longer reaching distance away from the target center (p<.001) and poorer reaching motor accuracy (p < .001). Concerning gaze behaviors, blocking online visual feedback increased the first fixation duration time in young adults (p<.001) but decreased it in older adults (p < .001). Besides, under the condition of providing online visual feedback of the cursor, older adults conducted a longer fixation dwell time on target throughout reaching than the young adults (p < .001) although the effect was not significant under blocking online visual feedback condition (p=.215). Therefore, the results suggested that different levels of visual feedback during movement execution can affect gaze behaviors differently in older and young adults. Differential effects by aging on visuomotor behaviors appear on two visual feedback patterns (i.e., blocking or providing online visual feedback of hand-controlled cursor in reaching). Several specific gaze behaviors among the older adults were found, which imply that blocking of visual feedback may act as a stimulus to seduce extra perceptive load in movement execution and age-related visual degeneration might further deteriorate the situation. It indeed provides us with insight for the future development of potential rehabilitative training method (e.g., well-designed errorless training) in enhancing visuomotor adaptation for our aging population in the context of improving their movement automaticity by facilitating their compensation of visual degeneration.Keywords: aging effect, movement automaticity, reaching, visuomotor behaviors, visual degeneration
Procedia PDF Downloads 3126635 Investigation of Polymer Solar Cells Degradation Behavior Using High Defect States Influence Over Various Polymer Absorber Layers
Authors: Azzeddine Abdelalim, Fatiha Rogti
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The degradation phenomenon in polymer solar cells (PCSs) has not been clearly explained yet. In fact, there are many causes that show up and influence these cells in a variety of ways. Also, there has been a growing concern over this degradation in the photovoltaic community. One of the main variables deciding PSCs photovoltaic output is defect states. In this research, devices modeling is carried out to analyze the multiple effects of degradation by applying high defect states (HDS) on ideal PSCs, mainly poly(3-hexylthiophene) (P3HT) absorber layer. Besides, a comparative study is conducted between P3HT and other PSCs by a simulation program called Solar Cell Capacitance Simulator (SCAPS). The adjustments to the defect parameters in several absorber layers explain the effect of HDS on the total output properties of PSCs. The performance parameters for HDS, quantum efficiency, and energy band were therefore examined. This research attempts to explain the degradation process of PSCs and the causes of their low efficiency. It was found that the defects often affect PSCs performance, but defect states have a little effect on output when the defect level is less than 1014cm-3, which gives similar performance values with P3HT cells when these defects is about 1019cm-3. The high defect states can cause up to 11% relative reduction in conversion efficiency of ideal P3HT. In the center of the band gap, defect states become more noxious. This approach is for one of the degradation processes potential of PSCs especially that use fullerene derivative acceptors.Keywords: degradation, high defect states, polymer solar cells, SCAPS-1D
Procedia PDF Downloads 916634 Increased Reaction and Movement Times When Text Messaging during Simulated Driving
Authors: Adriana M. Duquette, Derek P. Bornath
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Reaction Time (RT) and Movement Time (MT) are important components of everyday life that have an effect on the way in which we move about our environment. These measures become even more crucial when an event can be caused (or avoided) in a fraction of a second, such as the RT and MT required while driving. The purpose of this study was to develop a more simple method of testing RT and MT during simulated driving with or without text messaging, in a university-aged population (n = 170). In the control condition, a randomly-delayed red light stimulus flashed on a computer interface after the participant began pressing the ‘gas’ pedal on a foot switch mat. Simple RT was defined as the time between the presentation of the light stimulus and the initiation of lifting the foot from the switch mat ‘gas’ pedal; while MT was defined as the time after the initiation of lifting the foot, to the initiation of depressing the switch mat ‘brake’ pedal. In the texting condition, upon pressing the ‘gas’ pedal, a ‘text message’ appeared on the computer interface in a dialog box that the participant typed on their cell phone while waiting for the light stimulus to turn red. In both conditions, the sequence was repeated 10 times, and an average RT (seconds) and average MT (seconds) were recorded. Condition significantly (p = .000) impacted overall RTs, as the texting condition (0.47 s) took longer than the no-texting (control) condition (0.34 s). Longer MTs were also recorded during the texting condition (0.28 s) than in the control condition (0.23 s), p = .001. Overall increases in Response Time (RT + MT) of 189 ms during the texting condition would equate to an additional 4.2 meters (to react to the stimulus and begin braking) if the participant had been driving an automobile at 80 km per hour. In conclusion, increasing task complexity due to the dual-task demand of text messaging during simulated driving caused significant increases in RT (41%), MT (23%) and Response Time (34%), thus further strengthening the mounting evidence against text messaging while driving.Keywords: simulated driving, text messaging, reaction time, movement time
Procedia PDF Downloads 5236633 Development of Self Emulsifying Drug Delivery Systems (SEDDS) of Anticancer Agents Used in AYUSH System of Medicine for Improved Oral Bioavailability Followed by Their Pharmacological Evaluation Using Biotechnological Techniques
Authors: Meenu Mehta, Munish Garg
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The use of oral anticancer drugs from AYUSH system of medicine is widely increased among the society due to their low cost, enhanced efficacy, increased patient preference, lack of inconveniences related to infusion and they provide an opportunity to develop chronic treatment regimens. However, oral delivery of these drugs usually laid down by the limited bioavailability of the drug, which is associated with a wide variation. As most of the cytotoxic agents have a narrow therapeutic window and are dosed at or near the maximum tolerated dose, a wide variability in the bioavailability can negatively affect treatment result. It is estimated that 40% of active substances are poorly soluble in water. The improvement of bio-availability of drugs with such properties presents one of the greatest challenges in drug formulations. There are several techniques reported in literature. Among all these Self Emulsifying Drug Delivery System (SEDDS) has gained more attention due to enhanced oral bio-availability enabling a reduction in dose. Thus, SEDDS anticancer drugs will have the increased bioavailability and efficacy. These dosage form will provide societal benefit in a cost-effective manner as compared to other oral dosage forms. Present study reflects on the formulation strategies as SEDDS for oral anticancer agents of AYUSH system for enhanced bioavailability with proven efficacy by cancer cell lines.Keywords: anticancer agents, AYUSH system, bioavailability, SEDDS
Procedia PDF Downloads 3066632 Performance Evaluation of Polyethyleneimine/Polyethylene Glycol Functionalized Reduced Graphene Oxide Membranes for Water Desalination via Forward Osmosis
Authors: Mohamed Edokali, Robert Menzel, David Harbottle, Ali Hassanpour
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Forward osmosis (FO) process has stood out as an energy-efficient technology for water desalination and purification, although the practical application of FO for desalination still relies on RO-based Thin Film Composite (TFC) and Cellulose Triacetate (CTA) polymeric membranes which have a low performance. Recently, graphene oxide (GO) laminated membranes have been considered an ideal selection to overcome the bottleneck of the FO-polymeric membranes owing to their simple fabrication procedures, controllable thickness and pore size and high water permeability rates. However, the low stability of GO laminates in wet and harsh environments is still problematic. The recent developments of modified GO and hydrophobic reduced graphene oxide (rGO) membranes for FO desalination have demonstrated attempts to overcome the ongoing trade-off between desalination performance and stability, which is yet to be achieved prior to the practical implementation. In this study, acid-functionalized GO nanosheets cooperatively reduced and crosslinked by the hyperbranched polyethyleneimine (PEI) and polyethylene glycol (PEG) polymers, respectively, are applied for fabrication of the FO membrane, to enhance the membrane stability and performance, and compared with other functionalized rGO-FO membranes. PEI/PEG doped rGO membrane retained two compacted d-spacings (0.7 and 0.31 nm) compared to the acid-functionalized GO membrane alone (0.82 nm). Besides increasing the hydrophilicity, the coating layer of PEG onto the PEI-doped rGO membrane surface enhanced the structural integrity of the membrane chemically and mechanically. As a result of these synergetic effects, the PEI/PEG doped rGO membrane exhibited a water permeation of 7.7 LMH, salt rejection of 97.9 %, and reverse solute flux of 0.506 gMH at low flow rates in the FO desalination process.Keywords: desalination, forward osmosis, membrane performance, polyethyleneimine, polyethylene glycol, reduced graphene oxide, stability
Procedia PDF Downloads 986631 Geometric Optimisation of Piezoelectric Fan Arrays for Low Energy Cooling
Authors: Alastair Hales, Xi Jiang
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Numerical methods are used to evaluate the operation of confined face-to-face piezoelectric fan arrays as pitch, P, between the blades is varied. Both in-phase and counter-phase oscillation are considered. A piezoelectric fan consists of a fan blade, which is clamped at one end, and an extremely low powered actuator. This drives the blade tip’s oscillation at its first natural frequency. Sufficient blade tip speed, created by the high oscillation frequency and amplitude, is required to induce vortices and downstream volume flow in the surrounding air. A single piezoelectric fan may provide the ideal solution for low powered hot spot cooling in an electronic device, but is unable to induce sufficient downstream airflow to replace a conventional air mover, such as a convection fan, in power electronics. Piezoelectric fan arrays, which are assemblies including multiple fan blades usually in face-to-face orientation, must be developed to widen the field of feasible applications for the technology. The potential energy saving is significant, with a 50% power demand reduction compared to convection fans even in an unoptimised state. A numerical model of a typical piezoelectric fan blade is derived and validated against experimental data. Numerical error is found to be 5.4% and 9.8% using two data comparison methods. The model is used to explore the variation of pitch as a function of amplitude, A, for a confined two-blade piezoelectric fan array in face-to-face orientation, with the blades oscillating both in-phase and counter-phase. It has been reported that in-phase oscillation is optimal for generating maximum downstream velocity and flow rate in unconfined conditions, due at least in part to the beneficial coupling between the adjacent blades that leads to an increased oscillation amplitude. The present model demonstrates that confinement has a significant detrimental effect on in-phase oscillation. Even at low pitch, counter-phase oscillation produces enhanced downstream air velocities and flow rates. Downstream air velocity from counter-phase oscillation can be maximally enhanced, relative to that generated from a single blade, by 17.7% at P = 8A. Flow rate enhancement at the same pitch is found to be 18.6%. By comparison, in-phase oscillation at the same pitch outputs 23.9% and 24.8% reductions in peak downstream air velocity and flow rate, relative to that generated from a single blade. This optimal pitch, equivalent to those reported in the literature, suggests that counter-phase oscillation is less affected by confinement. The optimal pitch for generating bulk airflow from counter-phase oscillation is large, P > 16A, due to the small but significant downstream velocity across the span between adjacent blades. However, by considering design in a confined space, counterphase pitch should be minimised to maximise the bulk airflow generated from a certain cross-sectional area within a channel flow application. Quantitative values are found to deviate to a small degree as other geometric and operational parameters are varied, but the established relationships are maintained.Keywords: piezoelectric fans, low energy cooling, power electronics, computational fluid dynamics
Procedia PDF Downloads 2216630 Effect of Hydroxyl Functionalization on the Mechanical and Fracture Behaviour of Monolayer Graphene
Authors: Akarsh Verma, Avinash Parashar
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The aim of this article is to study the effects of hydroxyl functional group on the mechanical strength and fracture toughness of graphene. This functional group forms the backbone of intrinsic atomic structure of graphene oxide (GO). Molecular dynamics-based simulations were performed in conjunction with reactive force field (ReaxFF) parameters to capture the mode-I fracture toughness of hydroxyl functionalised graphene. Moreover, these simulations helped in concluding that spatial distribution and concentration of hydroxyl functional group significantly affects the fracture morphology of graphene nanosheet. In contrast to literature investigations, atomistic simulations predicted a transition in the failure morphology of hydroxyl functionalised graphene from brittle to ductile as a function of its spatial distribution on graphene sheet.Keywords: graphene, graphene oxide, ReaxFF, molecular dynamics
Procedia PDF Downloads 1796629 Enhanced Magnetoelastic Response near Morphotropic Phase Boundary in Ferromagnetic Materials: Experimental and Theoretical Analysis
Authors: Murtaza Adil, Sen Yang, Zhou Chao, Song Xiaoping
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The morphotropic phase boundary (MPB) recently has attracted constant interest in ferromagnetic systems for obtaining enhanced large magnetoelastic response. In the present study, structural and magnetoelastic properties of MPB involved ferromagnetic Tb1-xGdxFe2 (0≤x≤1) system has been investigated. The change of easy magnetic direction from <111> to <100> with increasing x up MPB composition of x=0.9 is detected by step-scanned [440] synchrotron X-ray diffraction reflections. The Gd substitution for Tb changes the composition for the anisotropy compensation near MPB composition of x=0.9, which was confirmed by the analysis of detailed scanned XRD, magnetization curves and the calculation of the first anisotropy constant K1. The spin configuration diagram accompanied with different crystal structures for Tb1-xGdxFe2 was designed. The calculated first anisotropy constant K1 shows a minimum value at MPB composition of x=0.9. In addition, the large ratio between magnetostriction, and the absolute values of the first anisotropy constant │λS∕K1│ appears at MPB composition, which makes it a potential material for magnetostrictive application. Based on experimental results, a theoretically approach was also proposed to signify that the facilitated magnetization rotation and enhanced magnetoelastic effect near MPB composition are a consequence of the anisotropic flattening of free energy of ferromagnetic crystal. Our work specifies the universal existence of MPB in ferromagnetic materials which is important for substantial improvement of magnetic and magnetostrictive properties and may provide a new route to develop advanced functional materials.Keywords: free energy, magnetic anisotropy, magnetostriction, morphotropic phase boundary (MPB)
Procedia PDF Downloads 2756628 DNA-Polycation Condensation by Coarse-Grained Molecular Dynamics
Authors: Titus A. Beu
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Many modern gene-delivery protocols rely on condensed complexes of DNA with polycations to introduce the genetic payload into cells by endocytosis. In particular, polyethyleneimine (PEI) stands out by a high buffering capacity (enabling the efficient condensation of DNA) and relatively simple fabrication. Realistic computational studies can offer essential insights into the formation process of DNA-PEI polyplexes, providing hints on efficient designs and engineering routes. We present comprehensive computational investigations of solvated PEI and DNA-PEI polyplexes involving calculations at three levels: ab initio, all-atom (AA), and coarse-grained (CG) molecular mechanics. In the first stage, we developed a rigorous AA CHARMM (Chemistry at Harvard Macromolecular Mechanics) force field (FF) for PEI on the basis of accurate ab initio calculations on protonated model pentamers. We validated this atomistic FF by matching the results of extensive molecular dynamics (MD) simulations of structural and dynamical properties of PEI with experimental data. In a second stage, we developed a CG MARTINI FF for PEI by Boltzmann inversion techniques from bead-based probability distributions obtained from AA simulations and ensuring an optimal match between the AA and CG structural and dynamical properties. In a third stage, we combined the developed CG FF for PEI with the standard MARTINI FF for DNA and performed comprehensive CG simulations of DNA-PEI complex formation and condensation. Various technical aspects which are crucial for the realistic modeling of DNA-PEI polyplexes, such as options of treating electrostatics and the relevance of polarizable water models, are discussed in detail. Massive CG simulations (with up to 500 000 beads) shed light on the mechanism and provide time scales for DNA polyplex formation independence of PEI chain size and protonation pattern. The DNA-PEI condensation mechanism is shown to primarily rely on the formation of DNA bundles, rather than by changes of the DNA-strand curvature. The gained insights are expected to be of significant help for designing effective gene-delivery applications.Keywords: DNA condensation, gene-delivery, polyethylene-imine, molecular dynamics.
Procedia PDF Downloads 1196627 Phylogenetic Analysis Based On the Internal Transcribed Spacer-2 (ITS2) Sequences of Diadegma semiclausum (Hymenoptera: Ichneumonidae) Populations Reveals Significant Adaptive Evolution
Authors: Ebraheem Al-Jouri, Youssef Abu-Ahmad, Ramasamy Srinivasan
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The parasitoid, Diadegma semiclausum (Hymenoptera: Ichneumonidae) is one of the most effective exotic parasitoids of diamondback moth (DBM), Plutella xylostella in the lowland areas of Homs, Syria. Molecular evolution studies are useful tools to shed light on the molecular bases of insect geographical spread and adaptation to new hosts and environment and for designing better control strategies. In this study, molecular evolution analysis was performed based on the 42 nuclear internal transcribed spacer-2 (ITS2) sequences representing the D. semiclausum and eight other Diadegma spp. from Syria and worldwide. Possible recombination events were identified by RDP4 program. Four potential recombinants of the American D. insulare and D. fenestrale (Jeju) were detected. After detecting and removing recombinant sequences, the ratio of non-synonymous (dN) to synonymous (dS) substitutions per site (dN/dS=ɷ) has been used to identify codon positions involved in adaptive processes. Bayesian techniques were applied to detect selective pressures at a codon level by using five different approaches including: fixed effects likelihood (FEL), internal fixed effects likelihood (IFEL), random effects method (REL), mixed effects model of evolution (MEME) and Program analysis of maximum liklehood (PAML). Among the 40 positively selected amino acids (aa) that differed significantly between clades of Diadegma species, three aa under positive selection were only identified in D. semiclausum. Additionally, all D. semiclausum branches tree were highly found under episodic diversifying selection (EDS) at p≤0.05. Our study provide evidence that both recombination and positive selection have contributed to the molecular diversity of Diadegma spp. and highlights the significant contribution of D. semiclausum in adaptive evolution and influence the fitness in the DBM parasitoid.Keywords: diadegma sp, DBM, ITS2, phylogeny, recombination, dN/dS, evolution, positive selection
Procedia PDF Downloads 4166626 DNA Based Identification of Insect Vectors for Zoonotic Diseases From District Faisalabad, Pakistan
Authors: Zain Ul Abdin, Mirza Aizaz Asim, Rao Sohail Ahmad Khan, Luqman Amrao, Fiaz Hussain, Hasooba Hira, Saqi Kosar Abbas
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The success of Integrated vector management programmes mainly depends on the correct identification of insect vector species involved in vector borne diseases. Based on molecular data the most important insect species involved as vectors for Zoonotic diseases in Pakistan were identified. The precise and accurate identification of such type of organism is only possible through molecular based techniques like “DNA barcoding”. Morphological species identification in insects at any life stage, is very challenging, therefore, DNA barcoding was used as a tool for rapid and accurate species identification in a wide variety of taxa across the globe and parallel studies revealed that DNA barcoding data can be effectively used in resolving taxonomic ambiguities, detection of cryptic diversity, invasion biology, description of new species etc. A comprehensive survey was carried out for the collection of insects (both adult and immature stages) in district Faisalabad, Pakistan and their DNA was extracted and mitochondrial cytochrome oxidase subunit I (COI-59) barcode sequences was used for molecular identification of immature and adult life stage.This preliminary research work opens new frontiers for developing sustainable insect vectors management programmes for saving lives of mankind from fatal diseases.Keywords: zoonotic diseases, cytochrome oxidase, and insect vectors, CO1
Procedia PDF Downloads 1696625 Quaternized PPO/PSF Anion Exchange Membranes Doped with ZnO-Nanoparticles for Fuel Cell Application
Authors: P. F. Msomi, P. T. Nonjola, P. G. Ndungu, J. Ramontja
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In view of the projected global energy demand and increasing levels of greenhouse gases and pollutants issues have inspired an intense search for alternative new energy technologies, which will provide clean, low cost and environmentally friendly solutions to meet the end user requirements. Alkaline anion exchange membrane fuel cells (AAEMFC) have been recognized as ideal candidates for the generation of such clean energy for future stationary and mobile applications due to their many advantages. The key component of the AAEMFC is the anion exchange membrane (AEM). In this report, a series of quaternized poly (2.6 dimethyl – 1.4 phenylene oxide)/ polysulfone (QPPO/PSF) blend anionic exchange membranes (AEM) were successfully fabricated and characterized for alkaline fuel cell application. Zinc Oxide (ZnO) nanoparticles were introduced in the polymer matrix to enhance the intrinsic properties of the AEM. The characteristic properties of the QPPO/PSF and QPPO/PSF-ZnO blend membrane were investigated with X-ray diffraction (XRD), thermogravimetric analysis (TGA) scanning electron microscope (SEM) and contact angle (CA). To confirm successful quaternisation, FT-IR spectroscopy and proton nuclear magnetic resonance (1H NMR) were used. Other properties such as ion exchange capacity (IEC), water uptake, contact angle and ion conductivity (IC) were also undertaken to check if the prepared nanocomposite materials are suitable for fuel cell application. The membrane intrinsic properties were found to be enhanced by the addition of ZnO nanoparticles. The addition of ZnO nanoparticles resulted to a highest IEC of 3.72 mmol/g and a 30-fold IC increase of the nanocomposite due to its lower methanol permeability. The above results indicate that QPPO/PSF-ZnO is a good candidate for AAEMFC application.Keywords: anion exchange membrane, fuel cell, zinc oxide nanoparticle, nanocomposite
Procedia PDF Downloads 4276624 Molecular Epidemiology of Egyptian Biomphalaria Snail: The Identification of Species, Diagnostic of the Parasite in Snails and Host Parasite Relationship
Authors: Hanaa M. Abu El Einin, Ahmed T. Sharaf El- Din
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Biomphalaria snails play an integral role in the transmission of Schistosoma mansoni, the causative agent for human schistosomiasis. Two species of Biomphalaria were reported from Egypt, Biomphalaria alexandrina and Biomphalaria glabrata, and later on a hybrid of B. alexandrina and B. glabrata was reported in streams at Nile Delta. All were known to be excellent hosts of S. mansoni. Host-parasite relationship can be viewed in terms of snail susceptibility and parasite infectivity. The objective of this study will highlight the progress that has been made in using molecular approaches to describe the correct identification of snail species that participating in transmission of schistosomiasis, rapid diagnose of infection in addition to susceptibility and resistance type. Snails were identified using of molecular methods involving Randomly Amplified Polymorphic DNA (RAPD), Polymerase Chain Reaction, Restriction Fragment Length Polymorphisms (PCR-RFLP) and Species - specific- PCR. Molecular approaches to diagnose parasite in snails from Egypt: Nested PCR assay and small subunit (SSU) rRNA gene. Also RAPD PCR for study susceptible and resistance phenotype. The results showed that RAPD- PCR, PCR-RFLP and species-specific-PCR techniques were confirmed that: no evidence for the presence of B. glabrata in Egypt, All Biomphalaria snails collected identified as B. alexandrina snail i-e B alexandrinia is a common and no evidence for hybridization with B. glabrata. The adopted specific nested PCR assay revealed much higher sensitivity which enables the detection of S. mansoni infected snails down to 3 days post infection. Nested PCR method for detection of infected snails using S. mansoni fructose -1,6- bisphosphate aldolase (SMALDO) primer, these primers are specific only for S. mansoni and not cross reactive with other schistosomes or molluscan aldolases Nested PCR for such gene is sensitive enough to detect one cercariae. Genetic variations between B. alexandrina strains that are susceptible and resistant to Schistosoma infec¬tion using a RAPD-PCR showed that 39.8% of the examined snails collected from the field were resistant, while 60.2% of these snails showed high infection rates. In conclusion the genetics of the intermediate host plays a more important role in the epidemiological control of schistosomiasis.Keywords: biomphalaria, molecular differentiation, parasite detection, schistosomiasis
Procedia PDF Downloads 1986623 Early Modern Controversies of Mobility within the Spanish Empire: Francisco De Vitoria and the Peaceful Right to Travel
Authors: Beatriz Salamanca
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In his public lecture ‘On the American Indians’ given at the University of Salamanca in 1538-39, Francisco de Vitoria presented an unsettling defense of freedom of movement, arguing that the Spanish had the right to travel and dwell in the New World, since it was considered part of the law of nations [ius gentium] that men enjoyed free mutual intercourse anywhere they went. The principle of freedom of movement brought hopeful expectations, promising to bring mankind together and strengthen the ties of fraternity. However, it led to polemical situations when those whose mobility was in question represented a harmful threat or was for some reason undesired. In this context, Vitoria’s argument has been seen on multiple occasions as a justification of the expansion of the Spanish empire. In order to examine the meaning of Vitoria’s defense of free mobility, a more detailed look at Vitoria’s text is required, together with the study of some of his earliest works, among them, his commentaries on Thomas Aquinas’s Summa Theologiae, where he presented relevant insights on the idea of the law of nations. In addition, it is necessary to place Vitoria’s work in the context of the intellectual tradition he belonged to and the responses he obtained from some of his contemporaries who were concerned with similar issues. The claim of this research is that the Spanish right to travel advocated by Vitoria was not intended to be interpreted in absolute terms, for it had to serve the purpose of bringing peace and unity among men, and could not contradict natural law. In addition, Vitoria explicitly observed that the right to travel was only valid if the Spaniards caused no harm, a condition that has been underestimated by his critics. Therefore, Vitoria’s legacy is of enormous value as it initiated a long lasting discussion regarding the question of the grounds under which human mobility could be restricted. Again, under Vitoria’s argument it was clear that this freedom was not absolute, but the controversial nature of his defense of Spanish mobility demonstrates how difficult it was and still is to address the issue of the circulation of peoples across frontiers, and shows the significance of this discussion in today’s globalized world, where the rights and wrongs of notions like immigration, international trade or foreign intervention still lack sufficient consensus. This inquiry about Vitoria’s defense of the principle of freedom of movement is being placed here against the background of the history of political thought, political theory, international law, and international relations, following the methodological framework of contextual history of the ‘Cambridge School’.Keywords: Francisco de Vitoria, freedom of movement, law of nations, ius gentium, Spanish empire
Procedia PDF Downloads 3656622 Investigation of Genetic Variation among Anemone narcissiflora L. Population Using PCR-RAPD Molecular Marker
Authors: Somayeh Akrami, Habib Onsori, Elham Tahmassebian
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Species of Anemone narcissiflora is belonged to Anemone genus of Ranunculaceae family. This species has two subspecies named narcissiflora and willdenowii which the latest is recorded in Iran in 2010. Some samples of A. narcissiflora is gathered from kuhkamar-zonouz region of East -Azerbaijan province, Iran to study the genetic diversity of the species by using RAPD molecular markers, and estimation of genetic diversity were evaluated with the using 10mer RAPD primers by PCR-RAPD method. 39 polymorphic bands were produced from the six primers used in this technique that the maximum band is related to the RP1 primer, the lowest band is related to the RP7 and the average band for all primers were 6.5 polymorphic bands. Cluster analysis of samples in done by UPGMA method in NTSYSpc 2.02 software. Dendrogram resulting from migrating bands showed that the studied samples can be divided into two groups. The first group includes samples with 1-2 flowers and the second group consists of two sub-groups which the first subgroup consists of samples with 3-5 flowers, and the second subgroup consists of samples with 6-7 flowers. The results of the comparison and analysis of the data obtained from RAPD technique and similarity matrix represents the genetic variation between collected samples. This study shows that RAPD markers can determine the polymorphisms between different genotypes of A. narcissiflora and their hybrids. So RAPD technique can serve as a suitable molecular method to determine the genetic diversity of samples.Keywords: Anemone narcissiflora, genetic diversity, RAPD-PCR
Procedia PDF Downloads 4756621 Color Image Enhancement Using Multiscale Retinex and Image Fusion Techniques
Authors: Chang-Hsing Lee, Cheng-Chang Lien, Chin-Chuan Han
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In this paper, an edge-strength guided multiscale retinex (EGMSR) approach will be proposed for color image contrast enhancement. In EGMSR, the pixel-dependent weight associated with each pixel in the single scale retinex output image is computed according to the edge strength around this pixel in order to prevent from over-enhancing the noises contained in the smooth dark/bright regions. Further, by fusing together the enhanced results of EGMSR and adaptive multiscale retinex (AMSR), we can get a natural fused image having high contrast and proper tonal rendition. Experimental results on several low-contrast images have shown that our proposed approach can produce natural and appealing enhanced images.Keywords: image enhancement, multiscale retinex, image fusion, EGMSR
Procedia PDF Downloads 4586620 Multi-Plane Wrist Movement: Pathomechanics and Design of a 3D-Printed Splint
Authors: Sigal Portnoy, Yael Kaufman-Cohen, Yafa Levanon
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Introduction: Rehabilitation following wrist fractures often includes exercising flexion-extension movements with a dynamic splint. However, during daily activities, we combine most of our wrist movements with radial and ulnar deviations. Also, the multi-plane wrist motion, named the ‘dart throw motion’ (DTM), was found to be a more stable motion in healthy individuals, in term of the motion of the proximal carpal bones, compared with sagittal wrist motion. The aim of this study was therefore to explore the pathomechanics of the wrist in a common multi-plane movement pattern (DTM) and design a novel splint for rehabilitation following distal radius fractures. Methods: First, a multi-axis electro-goniometer was used to quantify the plane angle of motion of the dominant and non-dominant wrists during various activities, e.g. drinking from a glass of water and answering a phone in 43 healthy individuals. The following protocols were then implemented with a population following distal radius fracture. Two dynamic scans were performed, one of the sagittal wrist motion and DTM, in a 3T magnetic resonance imaging (MRI) device, bilaterally. The scaphoid and lunate carpal bones, as well as the surface of the distal radius, were manually-segmented in SolidWorks and the angles of motion of the scaphoid and lunate bones were calculated. Subsequently, a patient-specific splint was designed using 3D scans of the hand. The brace design comprises of a proximal attachment to the arm and a distal envelope of the palm. An axle with two wheels is attached to the proximal part. Two wires attach the proximal part with the medial-palmar and lateral-ventral aspects of the distal part: when the wrist extends, the first wire is released and the second wire is strained towards the radius. The opposite occurs when the wrist flexes. The splint was attached to the wrist using Velcro and constrained the wrist movement to the desired calculated multi-plane of motion. Results: No significant differences were found between the multi-plane angles of the dominant and non-dominant wrists. The most common daily activities occurred at a plane angle of approximately 20° to 45° from the sagittal plane and the MRI studies show individual angles of the plane of motion. The printed splint fitted the wrist of the subjects and constricted movement to the desired multi-plane of motion. Hooks were inserted on each part to allow the addition of springs or rubber bands for resistance training towards muscle strengthening in the rehabilitation setting. Conclusions: It has been hypothesized that activation of the wrist in a multi-plane movement pattern following distal radius fractures will accelerate the recovery of the patient. Our results show that this motion can be determined from either the dominant or non-dominant wrists. The design of the patient-specific dynamic splint is the first step towards assessing whether splinting to induce combined movement is beneficial to the rehabilitation process, compared to conventional treatment. The evaluation of the clinical benefits of this method, compared to conventional rehabilitation methods following wrist fracture, are a part of a PhD work, currently conducted by an occupational therapist.Keywords: distal radius fracture, rehabilitation, dynamic magnetic resonance imaging, dart throw motion
Procedia PDF Downloads 2996619 Docking and Dynamic Molecular Study of Isoniazid Derivatives as Anti-Tuberculosis Drug Candidate
Authors: Richa Mardianingrum, Srie R. N. Endah
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In this research, we have designed four isoniazid derivatives i.e., isonicotinohydrazide (1-isonicotinoyl semicarbazide, 1-thiosemi isonicotinoyl carbazide, N '-(1,3-dimethyl-1 h-pyrazole-5-carbonyl) isonicotino hydrazide, and N '-(1,2,3- 4-thiadiazole-carbonyl) isonicotinohydrazide. The docking and molecular dynamic have performed to them in order to study its interaction with Mycobacterium tuberculosis Enoyl-Acyl Carrier Protein Reductase (InhA). Based on this research, all of the compounds were predicted to have a stable interaction with Mycobacterium tuberculosis Enoyl-Acyl Carrier Protein Reductase (INHA) receptor, so they could be used as an anti-tuberculosis drug candidate.Keywords: anti-tuberculosis, docking, Inhibin alpha subunit, InhA, inhibition, synthesis, isonicotinohydrazide
Procedia PDF Downloads 1816618 Molecular Epidemiologic Distribution of HDV Genotypes among Different Ethnic Groups in Iran: A Systematic Review
Authors: Khabat Barkhordari
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Hepatitis delta virus (HDV) is a RNA virus that needs the function of hepatitis B virus (HBV) for its propagation and assembly. Infection by HDV can occur spontaneously with HBV infection and cause acute hepatitis or develop as secondary infection in HBV suffering patients. Based on genome sequence analysis, HDV has several genotypes which show broad geographic and diverse clinical features. The aim of current study is determine the molecular epidemiology of hepatitis delta virus genotype in patients with positive HBsAg among different ethnic groups of Iran. This systematic review study reviews the results of different studies which examined 2000 Iranian patients with HBV infection from 2010 to 2015. Among 2000 patients in this study, 16.75 % were containing anti-HDV antibody and HDV RNA was found in just 1.75% cases. All of positive cases also have genotype I.Keywords: HDV, genotype, epidemiology, distribution
Procedia PDF Downloads 2756617 Ab Initio Spectroscopic Study of the Electronic Properties of the (Bana)+ Molecular Ion
Authors: Tahani H. Alluhaybi, Leila Mejrissi
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In the present theoretical study, we investigated adiabatically the electronic structure of the (BaNa)+ by the use of the ab initio calculation. We optimized a large atomic GTO basis set for Na and Ba atoms. The (BaNa)+ molecular ion is considered a two-electron thank to a non-empirical pseudo-potentials approach applied to Ba and Na cores with the Core Polarization Potentials operator (CPP). Then, we performed the Full Configuration Interaction (FCI) method. Accordingly, we calculated the adiabatic Potential Energy Curves (PECs) and their spectroscopic constants (well depth De, transition energies Te, the equilibrium distances Re, vibrational constant ⍵e, and anharmonic constant ⍵exe) for 10 electronic states in Σ+ symmetry. Then we determined the vibrational level energies and their spacing, and the electric Permanent Dipole Moments (PDM).Keywords: Ab initio, dipole moment, non-empirical pseudo-potential, potential energy curves, spectroscopic constants, vibrational energy
Procedia PDF Downloads 113