Search results for: binding stability

Authors: A. Chellil, I. Gahlouz, S. Lecheb, A. Nour, S. Chellil, H. Mechakra, H. Kebir

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In this paper, the experimental study for the instability of a separator rotor is presented, under dynamic loading response in the harmonic analysis condition. The analysis of the stress which operates the rotor is done. Calculations of different energies and the virtual work of the aerodynamic loads from the rotor are developed. Numerical calculations on the model develop of three dimensions prove that the defects effect has a negative effect on the stability of the rotor. Experimentally, the study of the rotor in the transient system allowed to determine the vibratory responses due to the unbalances and various excitations.

Keywords: rotor, frequency, finite element, specter

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Authors: Jair Servín-Aguilar, Yu Tang

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We address the problem of robust attitude tracking for agile satellites under unknown bounded torque disturbances using a double-gimbal variable-speed control-moment gyro (DGVSCMG) driven by a cluster of three permanent magnet synchronous motors (PMSMs). Uniform practical asymptotic stability is achieved at the torque control level first. The desired speed of gimbals and the acceleration of the spin wheel to produce the required torque are then calculated by a velocity-based steering law and tracked at the PMSM speed-control level by designing a speed-tracking controller with compensation for the vibration caused by eccentricity and imbalance due to mechanical imperfection in the DGVSCMG. Uniform practical asymptotic stability of the overall system is ensured by loan relying on the analysis of the resulting cascaded system. Numerical simulations are included to show the performance improvement of the proposed controller.

Keywords: agile satellites, vibration compensation, internal model, stability

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Authors: Atlal El-Assaad

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Viruses change with time through mutations and result in new variants that may persist or disappear. A Mutation refers to an actual change in the virus genetic sequence, and a variant is a viral genome that may contain one or more mutations. Critical mutations may cause the virus to be more transmissible, with high disease severity, and more vulnerable to diagnostics, therapeutics, and vaccines. Thus, variants carrying such mutations may increase the risk to human health and are considered variants of concern (VOC). Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) - the contagious in humans, positive-sense single-stranded RNA virus that caused coronavirus disease 2019 (COVID-19) - has been studied thoroughly, and several variants were revealed across the world with their corresponding mutations. SARS-CoV-2 has four structural proteins, known as the S (spike), E (envelope), M (membrane), and N (nucleocapsid) proteins, but prior study and vaccines development focused on genetic mutations in the S protein due to its vital role in allowing the virus to attach and fuse with the membrane of a host cell. Specifically, subunit S1 catalyzes attachment, whereas subunit S2 mediates fusion. In this perspective, we studied all charged amino acid mutations of the SARS-CoV-2 viral spike protein S1 when bound to Antibody CC12.1 in a crystal structure and assessed the effect of different mutations. We generated all missense mutants of SARS-CoV-2 protein amino acids (AAs) within the SARS-CoV-2:CC12.1 complex model. To generate the family of mutants in each complex, we mutated every charged amino acid with all other charged amino acids (Lysine (K), Arginine (R), Glutamic Acid (E), and Aspartic Acid (D)) and studied the new binding of the complex after each mutation. We applied Poisson-Boltzmann electrostatic calculations feeding into free energy calculations to determine the effect of each mutation on binding. After analyzing our data, we identified charged amino acids keys for binding. Furthermore, we validated those findings against published experimental genetic data. Our results are the first to propose in silico potential life-threatening mutations of SARS-CoV-2 beyond the present mutations found in the five common variants found worldwide.

Keywords: SARS-CoV-2, variant, ionic amino acid, protein-protein interactions, missense mutation, AESOP

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Authors: Victor Chomel, Maziyar Panahi, David Chavalarias

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Misinformation has taken an increasingly worrying place in social media. Propagation patterns are closely linked to the structure of communities. This study proposes a method of community analysis based on a combination of centrality indicators for the network and its main communities. The objective is to establish a link between the stability of the communities over time, the social ascension of its members internally, and the propagation of information in the community. To this end, data from the debates about global warming and political communities on Twitter have been collected, and several tens of millions of tweets and retweets have helped us better understand the structure of these communities. The quantification of this stability allows for the study of the propagation of information of any kind, including disinformation. Our results indicate that the most stable communities over time are the ones that enable the establishment of nodes capturing a large part of the information and broadcasting its opinions. Conversely, communities with a high turnover and social ascendancy only stabilize themselves strongly in the face of adversity and external events but seem to offer a greater diversity of opinions most of the time.

Keywords: community analysis, disinformation, misinformation, Twitter

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Authors: Aman Patidar, Dipankar Sarkar, Manish Pal

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Due to rapid development, increase in the traffic load, higher traffic volume and seasonal variation in temperature, asphalt pavement shows distresses like rutting, fatigue and thermal cracking etc. because of this pavement fails during service life so that bitumen needs to be modified with some additive. In this study VG30 grade bitumen modify with addition of nanosilica with 1% to 5% (increment of 1%) by weight of bitumen. Hot mix asphalt (HMA) have higher mixing, laying and rolling temperatures which leads to higher consumption of fuel. To address this issue, a nano material named ZycoTherm which is chemical warm mix asphalt (WMA) additive is added to bitumen. Nanosilica modification (NSMB) results in the increase in stability compared to unmodified bitumen (UMB). WMA modified mix shows slightly higher stability than UMB and NSMB in a lower bitumen content. The Retained stability and tensile strength ratio (TSR) is more than 75% and 80% respectively for both mixes. Nanosilica with WMA has more resistant to temperature susceptibility, moisture susceptibility and short term aging than NSMB.

Keywords: HMA, nanosilica, NSMB, temperature, TSR, UMB, WMA

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Authors: Alkaben Patel

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The proposed RP-HPLC method is easy, rapid, economical, precise and accurate stability indicating RP-HPLC method for simultaneous estimation of Astorvastatin and Methylcobalamine in their combined dosage form has been developed.The separation was achieved by LC-20 AT C18(250mm*4.6mm*2.6mm)Colum and water (pH 3.5): methanol 70:30 as mobile phase, at a flow rate of 1ml/min. wavelength of this dosage form is 215nm.The drug is related to stress condition of hydrolysis, oxidation, photolysis and thermal degradation.

Keywords: RP- HPLC, atorvastatin, methylcobalamine, method, development, validation

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Authors: Vladimir M. Tomović, Branislav V. Šojić, Predrag M. Ikonić, Ljiljana S. Petrović, Anamarija I. Mandić, Natalija R. Džinić, Snežana B. Škaljac, Tatjana A. Tasić, Marija R. Jokanović

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In this paper influence of packaging method (vacuum and modified atmosphere packaging) on lipid oxidative stability and sensory properties of odor and taste of the traditional sausage Petrovská klobása were examined. These parameters were examined during storage period (7 months). In the end of storage period, vacuum packed sausage showed better oxidative stability. Propanal content was significantly lower (P<0.05) in vacuum packed sausage compared to these values in unpacked and modified atmosphere packaging sausage. Hexanal content in vacuum packed sausage was 1.85 µg/g, in MAP sausage 2.98 µg/g and in unpacked sausage 4.94 µg/g. After 2 and 7 months of storage, sausages packed in vacuum had the highest grades for sensory properties of odor and taste.

Keywords: lipid oxidation, MAP, sensory properties, traditional sausage, vacuum

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Authors: Hosein Falahaty, Hitoshi Gotoh, Abbas Khayyer

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Performance of a Hamiltonian based particle method in simulation of nonlinear structural dynamics is subjected to investigation in terms of stability and accuracy. The governing equation of motion is derived based on Hamilton's principle of least action, while the deformation gradient is obtained according to Weighted Least Square method. The hyper-elasticity models of Saint Venant-Kirchhoff and a compressible version similar to Mooney- Rivlin are engaged for the calculation of second Piola-Kirchhoff stress tensor, respectively. Stability along with accuracy of numerical model is verified by reproducing critical stress fields in static and dynamic responses. As the results, although performance of Hamiltonian based model is evaluated as being acceptable in dealing with intense extensional stress fields, however kinds of instabilities reveal in the case of violent collision which can be most likely attributed to zero energy singular modes.

Keywords: Hamilton's principle of least action, particle-based method, hyper-elasticity, analysis of stability

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Authors: Galu Papy Yuma

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This paper presents a new dynamic simulation of a power system consisting of four machines equipped with the Generalized Unified Power Flow Controller (GUPFC) to improve power system stability. The dynamic simulation of the GUPFC consists of one shunt converter and two series converters based on voltage source converter, and DC link capacitor installed in the power system. MATLAB/Simulink is used to arrange the dynamic simulation of the GUPFC, where the power system is simulated in order to investigate the impact of the controller on power system oscillation damping and to show the simulation program reliability. The Improved Chaotic- Harmony Search (IC-HS) Algorithm is used to provide the parameter controller in order to lead-lag compensation design. The results obtained by simulation show that the power system with four machines is suitable for stability analysis. The use of GUPFC and IC-HS Algorithm provides the excellent capability in fast damping of power system oscillations and improve greatly the dynamic stability of the power system.

Keywords: GUPFC, IC-HS algorithm, Matlab/Simulink, damping oscillation

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Authors: Chanho Park, Juneseok You, Kuewhan Jang, Sungsoo Na

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Detection technique of nanotoxic materials is strongly imperative, because nano-toxic materials can harmfully influence human health and environment as their engineering applications are growing rapidly in recent years. In present work, we report the DNA immobilized quartz crystal microbalance (QCM) based sensor for detection of nano-toxic materials such as silver ions, Hg2+ etc. by using functionalization of quartz crystal with a target-specific DNA. Since the mass of a target material is comparable to that of an atom, the mass change caused by target binding to DNA on the quartz crystal is so small that it is practically difficult to detect the ions at low concentrations. In our study, we have demonstrated fast and in situ detection of nanotoxic materials using quartz crystal microbalance. We report the label-free and highly sensitive detection of silver ion for present case, which is a typical nano-toxic material by using QCM and silver-specific DNA. The detection is based on the measurement of frequency shift of Quartz crystal from constitution of the cytosine-Ag+-cytosine binding. It is shown that the silver-specific DNA measured frequency shift by QCM enables the capturing of silver ions below 100pM. The results suggest that DNA-based detection opens a new avenue for the development of a practical water-testing sensor.

Keywords: nano-toxic ions, quartz crystal microbalance, frequency shift, target-specific DNA

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Authors: Mahmoud Said Jneid, Péter Harth

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EVs with independent wheel driving greatly improve vehicle stability in poor road conditions. Wheel torques can be precisely controlled through electric motors driven using advanced technologies. As a result, various types of advanced chassis assistance systems (ACAS) can be implemented. This paper proposes an integrated torque vectoring control based on wheel slip regulation in both braking and traction modes. For generating the corrective yaw moment, the vehicle yaw rate and sideslip angle are monitored. The corrective yaw moment is distributed into traction and braking torques based on an equal-opposite components approach. The proposed torque vectoring control scheme is validated in simulation and the results show its superiority when compared to conventional schemes.

Keywords: all-wheel-drive, electric vehicle, torque vectoring, regenerative braking, stability control, traction control, yaw rate control

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Authors: Belabed Lazhar

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The dimensioning of the anchored retaining screens passes always by the analysis of their stability. The calculation of anchoring lengths is practically carried out according to the mechanical model suggested by Kranz which is often criticized. The safety is evaluated through the comparison of interior force and external force. The force of anchoring over the length cut behind the failure solid is neglected. The failure surface cuts anchoring in the medium length of sealing. In this article, one proposes a new mechanical model which overcomes these disadvantages (simplifications) and gives interesting results.

Keywords: retaining walls, anchoring, stability, mechanical modeling, safety

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Authors: Haowei Chen, Kaiqi Xiong

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This paper aims to answer how malware will propagate in Wireless Mesh Networks (WMNs) and how communication radius and distributed density of nodes affects the process of spreading. The above analysis is essential for devising network-wide strategies to counter malware. We answer these questions by developing an improved dynamical system that models malware propagation in the area where nodes were uniformly distributed. The proposed model captures both the spatial and temporal dynamics regarding the malware spreading process. Equilibrium and stability are also discussed based on the threshold of the system. If the threshold is less than one, the infected nodes disappear, and if the threshold is greater than one, the infected nodes asymptotically stabilize at the endemic equilibrium. Numerical simulations are investigated about communication radius and distributed density of nodes in WMNs, which allows us to draw various insights that can be used to guide security defense.

Keywords: Bluetooth security, malware propagation, wireless mesh networks, stability analysis

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Authors: Owamah Hilary, O. C. Izinyon

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Many existing biogas kinetic models are difficult to apply to substrates they were not developed for, as they are substrate specific. Biodegradability kinetic (BIK) model and maximum biogas production potential and stability assessment (MBPPSA) model were therefore developed in this study for the anaerobic co-digestion of food waste and maize husk. Biodegradability constant (k) was estimated as 0.11d-1 using the BIK model. The results of maximum biogas production potential (A) obtained using the MBPPSA model corresponded well with the results obtained using the popular but complex modified Gompertz model for digesters B-1, B-2, B-3, B-4, and B-5. The (If) value of MBPPSA model also showed that digesters B-3, B-4, and B-5 were stable, while B-1 and B-2 were unstable. Similar stability observation was also obtained using the modified Gompertz model. The MBPPSA model can therefore be used as alternative model for anaerobic digestion feasibility studies and plant design.

Keywords: biogas, inoculum, model development, stability assessment

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Authors: Frimpong Kyeremeh, Albert Y. Appiah, Ben B. K. Ayawli

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Energy storage system (ESS) is an essential part of a microgrid (MG) because of its immense benefits to the economics and the stability of MG. For a direct current (DC) MG (DCMG) in which the generating units are mostly variable renewable energy generators, DC bus voltage fluctuation is inevitable; hence ESS is vital in managing the mismatch between load demand and generation. Besides, to accrue the maximum benefits of ESS in the microgrid, there is the need for proper sizing and location of the ESSs. In this paper, a performance comparison is made between two configurations of ESS; distributed battery energy storage system (D-BESS) and an aggregated (centralized) battery energy storage system (A-BESS), on the basis of stability and operational cost for a DCMG. The configuration consists of four households with rooftop PV panels and a wind turbine. The objective is to evaluate and analyze the technical efficiencies, cost effectiveness as well as controllability of each configuration. The MG is first modelled with MATLAB Simulink then, a mathematical model is used to determine the optimal size of the BESS that minimizes the total operational cost of the MG. The performance of the two configurations would be tested with simulations. The two configurations are expected to reduce DC bus voltage fluctuations, but in the cases of voltage stability and optimal cost, the best configuration performance will be determined at the end of the research. The work is in progress, and the result would help MG designers and operators to make the best decision on the use of BESS for DCMG configurations.

Keywords: aggregated energy storage system, DC bus voltage, DC microgrid, distributed battery energy storage, stability

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Authors: Milu T. Cherian, Sergio C. Chai, Morgan A. Casal, Taosheng Chen

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This study aims to use CINPA1, a recently discovered small-molecule inhibitor of the xenobiotic receptor CAR (constitutive androstane receptor) for understanding the binding modes of CAR and to guide CAR-mediated gene expression profiling studies in human primary hepatocytes. CAR and PXR are xenobiotic sensors that respond to drugs and endobiotics by modulating the expression of metabolic genes that enhance detoxification and elimination. Elevated levels of drug metabolizing enzymes and efflux transporters resulting from CAR activation promote the elimination of chemotherapeutic agents leading to reduced therapeutic effectiveness. Multidrug resistance in tumors after chemotherapy could be associated with errant CAR activity, as shown in the case of neuroblastoma. CAR inhibitors used in combination with existing chemotherapeutics could be utilized to attenuate multidrug resistance and resensitize chemo-resistant cancer cells. CAR and PXR have many overlapping modulating ligands as well as many overlapping target genes which confounded attempts to understand and regulate receptor-specific activity. Through a directed screening approach we previously identified a new CAR inhibitor, CINPA1, which is novel in its ability to inhibit CAR function without activating PXR. The cellular mechanisms by which CINPA1 inhibits CAR function were also extensively examined along with its pharmacokinetic properties. CINPA1 binding was shown to change CAR-coregulator interactions as well as modify CAR recruitment at DNA response elements of regulated genes. CINPA1 was shown to be broken down in the liver to form two, mostly inactive, metabolites. The structure-activity differences of CINPA1 and its metabolites were used to guide computational modeling using the CAR-LBD structure. To rationalize how ligand binding may lead to different CAR pharmacology, an analysis of the docked poses of human CAR bound to CITCO (a CAR activator) vs. CINPA1 or the metabolites was conducted. From our modeling, strong hydrogen bonding of CINPA1 with N165 and H203 in the CAR-LBD was predicted. These residues were validated to be important for CINPA1 binding using single amino-acid CAR mutants in a CAR-mediated functional reporter assay. Also predicted were residues making key hydrophobic interactions with CINPA1 but not the inactive metabolites. Some of these hydrophobic amino acids were also identified and additionally, the differential coregulator interactions of these mutants were determined in mammalian two-hybrid systems. CINPA1 represents an excellent starting point for future optimization into highly relevant probe molecules to study the function of the CAR receptor in normal- and pathophysiology, and possible development of therapeutics (for e.g. use for resensitizing chemoresistant neuroblastoma cells).

Keywords: antagonist, chemoresistance, constitutive androstane receptor (CAR), multi-drug resistance, structure activity relationship (SAR), xenobiotic resistance

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Authors: M. H. M. Rashid

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A Banach space operator T obeys property (gm) if the isolated points of the spectrum σ(T) of T which are eigenvalues are exactly those points λ of the spectrum for which T − λI is a left Drazin invertible. In this article, we study the stability of property (gm), for a bounded operator acting on a Banach space, under perturbation by finite rank operators, by nilpotent operators, by quasi-nilpotent operators, or more generally by algebraic operators commuting with T.

Keywords: Weyl's Theorem, Weyl Spectrum, Polaroid operators, property (gm)

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Authors: Seyed Amin Vakili, Sahar Sadat Vakili, Seyed Ehsan Vakili, Nader Abdoli Yazdi

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The aim of this paper is to examine the behavior of elastic stability of reinforced and composite concrete struts with axial loads. The objective of this study is to verify the ability of the Modified Newmark Method to include geometric non-linearity in addition to non-linearity due to cracking, and also to show the advantage of the established method to reconsider an ignored minor parameter in mathematical modeling, such as the effect of the cracking by extra geometric bending moment Ny on cross-section properties. The purpose of this investigation is not to present some new results for the instability of reinforced or composite concrete columns. Therefore, no kinds of non-linearity involved in the problem are considered here. Only as mentioned, it is a part of the verification of the new established method to solve two kinds of non-linearity P- δ effect and cracking together simultaneously. However, the Modified Newmark Method can be used to solve non-linearity of materials and time-dependent behavior of concrete. However, since it is out of the scope of this article, it is not considered.

Keywords: stability, buckling, modified newmark method, reinforced

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Authors: Bahareh Arghand

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The establishment of rules and regulations for more effective energy-environment interactions are essential to achieving sustainable development. Sustainable development requires mechanisms that can promote compliance in energy-environment conventions. There are many binding agreements and non-binding instruments at regional and international levels on energy and the environment. These conventions try to decrease conflicts of interest between energy, environment and economic by legal principles and practical mechanisms. The major core of conventions is their implementations because the poor implementation and enforcement power affect their success. In this regard, the main goal of this study is proposing the effective implementation mechanisms. Energy service companies' (ESCOs) activities can improve energy efficiency and decrease the environmental degradations. Therefore, it can be proposed and assessed the merit mechanism of ESCO performance as a facilitator to implement energy-environment conventions. An assessment of ESCO performance, including its potentials, problems, and limitations, as a facilitator for effective implementation of the energy-environment convention, is included. This study is oriented towards effective development and application of laws and the function of ESCOs as appropriate economic instruments and facilitator for implementation of energy-environment conventions. The resulting system of close cooperation between the energy-environment conventions and ESCOs is geared toward advancing environmental protection and economic factors by the transfer of environmentally-sound technologies that meet sustainable development objectives.

Keywords: energy-environment conventions, energy service company, facilitator mechanism, sustainable development

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Authors: Schadrack Mwizerwa

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The characterization and prediction of landslides are crucial for assessing geological hazards and mitigating risks to infrastructure and communities. This research aims to develop a probabilistic framework for analyzing excavation-induced landslides, which is fundamental for assessing geological hazards and mitigating risks to infrastructure and communities. The study uses Hermite polynomial chaos, a non-stationary random process, to analyze the stability of a slope and characterize the failure probability of a real landslide induced by highway construction excavation. The correlation within the data is captured using the Karhunen-Loève (KL) expansion theory, and the finite element method is used to analyze the slope's stability. The research contributes to the field of landslide characterization by employing advanced random field approaches, providing valuable insights into the complex nature of landslide behavior and the effectiveness of advanced probabilistic models for risk assessment and management. The data collected from the Baiyuzui landslide, induced by highway construction, is used as an illustrative example. The findings highlight the importance of considering the probabilistic nature of landslides and provide valuable insights into the complex behavior of such hazards.

Keywords: Hermite polynomial chaos, Karhunen-Loeve, slope stability, probabilistic analysis

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Authors: Sudhakar Kadiyala, Sripad R. Naik

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Large cavern in Bhutan Himalayas is being monitored since the construction period. The behavior of the cavern is being monitored for last 16 years. Instrumentation includes measurement of convergence of high walls by geodetic monitoring, load on the support systems with load cells and instrumented bolts. Analysis of the results of instrumentation showed that during the construction period of the cavern, the convergence of the cavern varied from 181 - 233 mm in the unit bay area with maximum convergence rate of 2.80mm/day. Whereas during the operational period the total convergence observed was in the range of 21 to 45 mm during a period of 11.30 years with convergence rate of 0.005 to 0.011 mm/day. During the last five years, there were no instances of high tensile stress recorded by the instrumented bolts. Load on the rock bolts have shown stabilization trend at most of the locations. This paper discusses in detail the results of long-term monitoring using the geotechnical instruments and how the data is being used in 3D numerical model to confirm the stability of the cavern.

Keywords: convergence, displacements, geodetic monitoring, long-term stability

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Authors: J. J. Lee, S. R. Sung, E. J. Yum, S. C. Kim, B. H. Hyun, M. Her, H. S. Lee

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Canine brucellosis is a critical problem in dogs leading to reproductive diseases which are mainly caused by Brucella canis. There are, nonetheless, not clear symptoms so that it may go unnoticed in most of the cases. Serodiagnosis for canine brucellosis has not been confirmed. Moreover, it has substantial difficulties due to broad cross-reactivity between the rough cell wall antigens of B. canis and heterospecific antibodies present in normal, uninfected dogs. Thus, this study was conducted to characterize the immunogenic proteins in cytoplasmic antigen (CPAg) of B. canis, which defined the antigenic sensitivity of the humoral antibody responses to B. canis-infected dogs. In analysis of B. canis CPAg, first, we extracted and purified the cytoplasmic proteins from cultured B. canis by hot-saline inactivation, ultrafiltration, sonication, and ultracentrifugation step by step according to the sonicated antigen extract method. For characterization of this antigen, we checked the sort and range of each protein on SDS-PAGE and verified the immunogenic proteins leading to reaction with antisera of B. canis-infected dogs. Selected immunodominant proteins were identified using MALDI-MS/MS. As a result, in an immunoproteomic assay, several polypeptides in CPAg on one or two-dimensional electrophoresis (DE) were specifically reacted to antisera from B. canis-infected dogs but not from non-infected dogs. The polypeptides with approximate 150, 80, 60, 52, 33, 26, 17, 15, 13, 11 kDa on 1-DE were dominantly recognized by antisera from B. canis-infected dogs. In the immunoblot profiles on 2-DE, ten immunodominant proteins in CPAg were detected with antisera of infected dogs between pI 3.5-6.5 at approximate 35 to 10 KDa, without any nonspecific reaction with sera in non-infected dogs. Ten immunodominant proteins identified by MALDI-MS/MS were identified as superoxide dismutase, bacteroferritin, amino acid ABC transporter substrate-binding protein, extracellular solute-binding protein family3, transaldolase, 26kDa periplasmic immunogenic protein, Rhizopine-binding protein, enoyl-CoA hydratase, arginase and type1 glyceraldehyde-3-phosphate dehydrogenase. Most of these proteins were determined by their cytoplasmic or periplasmic localization with metabolism and transporter functions. Consequently, this study discovered and identified the prominent immunogenic proteins in B. canis CPAg, highlighting that those antigenic proteins may accomplish a specific serodiagnosis for canine brucellosis. Furthermore, we will evaluate those immunodominant proteins for applying to the advanced diagnostic methods with high specificity and accuracy.

Keywords: Brucella canis, Canine brucellosis, cytoplasmic antigen, immunogenic proteins

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Authors: Jannes Quer, Amir Niknejad, Marcus Weber

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Computational Drug Design is often based on Molecular Dynamics simulations of molecular systems. Molecular Dynamics can be used to simulate, e.g., the binding and unbinding event of a small drug-like molecule with regard to the active site of an enzyme or a receptor. However, the time-scale of the overall binding event is many orders of magnitude longer than the time-scale of simulation. Thus, there is a need to speed-up molecular simulations. In order to speed up simulations, the molecular dynamics trajectories have to be ”steared” out of local minimizers of the potential energy surface – the so-called metastabilities – of the molecular system. Increasing the kinetic energy (temperature) is one possibility to accelerate simulated processes. However, with temperature the entropy of the molecular system increases, too. But this kind ”stearing” is not directed enough to stear the molecule out of the minimum toward the saddle point. In this article, we give a new mathematical idea, how a potential energy surface can be changed in such a way, that entropy is kept under control while the trajectories are still steared out of the metastabilities. In order to compute the unsteared transition behaviour based on a steared simulation, we propose to use extrapolation methods. In the end we mathematically show, that our method accelerates the simulations along the direction, in which the curvature of the potential energy surface changes the most, i.e., from local minimizers towards saddle points.

Keywords: extrapolation, Eyring-Kramers, metastability, multilevel sampling

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Authors: M. Rouhani, F. C. N. Hong, Y. R. Jeng

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The tribological performance of DLC films is limited by graphitization at elevated temperatures. Despite of numerous studies on the thermal stability of DLC films, a comprehensive in-situ characterization at elevated temperature is still lacking. In this study, DLC films were deposited using filtered cathodic arc vacuum method. Thermal stability of the films was characterized in-situally using a synchronized technique integrating Raman spectroscopy and depth-sensing measurements. Tests were performed in a high temperature chamber coupled with feedback control to make it possible to study the temperature effects in the range of 21 – 450 ̊C. Co-located SPM and Raman microscopy maps at different temperature over a specific area on the surface of the film were prepared. The results show that the thermal stability of the DLC films depends on their sp3 content. Films with lower sp3 content endure graphitization during the temperature-course used in this study. The graphitization is accompanied with significant changes in surface roughness and Raman spectrum of the film. Surface roughness of the films start to change even before graphitization transformation could be detected using Raman spectroscopy. Depth-sensing tests (nanoindentation, nano-scratch and wear) endorse the surface roughness change seen before graphitization occurrence. This in-situ study showed that the surface of the films is more sensitive to temperature rise compared to the bulk. We presume the changes observed in films hardness, surface roughness and scratch resistance with temperature rise, before graphitization occurrence, is due to surface relaxation.

Keywords: DLC film, nanoindentation, Raman spectroscopy, thermal stability

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Authors: Muhammad Randhawa, Muhammad Nadeem

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Guava (Psidium guajava L.) is a vital source of minerals, vitamins, dietary fiber and antioxidants. Owing to highly perishable nature and proning towards chilling injury, diseases, insect-pests and physical damage the main drawbacks of guava after harvesting, present study was designed. Due to its delicacy in physiology, economic importance, effects of pre and postharvest factors and maturity indices, guava fruits should be given prime importance for good quality attributes. In this study guava fruits were stored at 10°C with 80% relative humidity after treating with different levels of sulphate salt of magnesium followed by dipping in cellulose based edible coating hydroxy propyl methyl cellulose (HPMC). The main objective of this coating was to enhance the shelf life of guava by inhibiting the respiration and also by binding the dissolved solids with salt application. Characterization for quality attributes including physical, physiological and bio chemical analysis was performed after every 7 days interval till the fruit remains edible during the storage period of 4 weeks. Finally, data obtained was subjected to statistical analysis. It was concluded on statistical basis that Surahi variety (treated with 5% MgSO4) showed best storage stability and kept its original quality up to almost 23 days during storage.

Keywords: edible coating, guava cultivars, physicochemical attributes, storage

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Authors: Ananthakrishna L. R., Ramesh D., Kumar Wodeyar, Kotresh A. M., Gururaj P. M.

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Malnad Gidda is the indigenous recognized cattle breed of Shivamogga District of Karnataka state, India is known for its disease resistance to many of the infectious diseases. There are 25 LRR (Leucine Rich Repeats) identified in bovine (Bos indicus) TLR9. The amino acid sequence of LRR is deduced to nucleotide sequence in BLASTx bioinformatic online tools. LRR2 to LRR10 are involved in pathogen recognition and binding in human TLR9 which showed a higher degree of nucleotide variations with respect to disease resistance to various pathogens. Hence, primers were designed to amplify the flanking sequences of LRR2 to LRR10, to discover the nucleotide variations if any, in Malnad Gidda breed of Cattle which is associated with disease resistance. The DNA isolated from peripheral blood mononuclear cells of ten Malnad Gidda cattle. A desired and specific amplification product of 0.8 kb was obtained at an annealing temperature of 56.6ᵒC. All the PCR products were sequenced on both sides by gene-specific primers. The sequences were compared with TLR9 sequence of cross breed cattle obtained from NCBI data bank. The sequence analysis between Malnad Gidda and crossbreed cattle revealed no nucleotide variations in the region LRR2 to LRR9 which shows the conserved in pathogen binding domain (LRR) of TLR9.

Keywords: leucine rich repeats, Malnad Gidda, cross breed, TLR9

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Authors: Min-Hwa Lim, Mi-Jeong Park, Ho-Young Jung

Abstract:

Imidazolium-brominated polyphenylene oxide (Im-bPPO) is based on the functionalization of bromomethylated poly(2,6-dimethyl-1,4-phenylene oxide) (BPPO) using 1-Methylimdazole. For the purpose of long cycle life of vanadium redox battery (VRB), the chemical stability of Im-bPPO, sPPO (sulfonated 2,6-dimethyl-1,4-phenylene oxide) and Fumatech membranes were evaluated firstly in the 0.1M vanadium (V) solution dissolved in 3M sulfuric acid (H2SO4) for 72h, and UV analyses of the degradation products proved that ether bond in PPO backbone was vulnerable to be attacked by vanadium (V) ion. It was found that the membranes had slightly weight loss after soaking in 2 ml distilled water included in STS pressure vessel for 1 day at 200◦C. ATR-FT-IR data indicated before and after the degradation of the membranes. Further evaluation on the degradation mechanism of the menbranes were carried out in Fenton’s reagent solution for 72 h at 50 ◦C and analyses of the membranes before and after degradation confirmed the weight loss of the membranes. The Fumatech membranes exhibited better performance than AEM and CEM, but Nafion 212 still suffers chemical degradation.

Keywords: vanadium redox flow battery, ion exchange membrane, permeability, degradation, chemical stability

Procedia PDF Downloads 284

Authors: Kaiyuan Chena, Senentxu Lanceros-Méndeza, Laijun Liub, Qi Zhanga

Abstract:

0.6Bi(Mg1/2Ti1/2)O3-0.4Ba0.8Ca0.2(Nb0.125Ti0.875)O3 (0.6BMT-0.4BCNT) ceramics with a pseudo-cubic structure and re-entrant dipole glass behavior have been investigated via X-ray diffraction and dielectric permittivity-temperature spectra. It shows an excellent dielectric-temperature stability with small variations of dielectric permittivity (± 5%, 420 - 802 K) and dielectric loss tangent (tanδ < 2.5%, 441 - 647 K) in a wide temperature range. Three dielectric anomalies are observed from 290 K to 1050 K. The low-temperature weakly coupled re-entrant relaxor behavior was described using Vogel-Fulcher law and the new glass model. The mid- and high-temperature dielectric anomalies are characterized by isothermal impedance and electrical modulus. The activation energy of both dielectric relaxation and conductivity follows the Arrhenius law in the temperature ranges of 633 - 753 K and 833 - 973 K, respectively. The ultrahigh thermal stability of the dielectric permittivity is attributed to the weakly coupling of polar clusters, the formation of diffuse phase transition (DPT) and the local phase transition of calcium-containing perovskite.

Keywords: permittivity, relaxor, electronic ceramics, activation energy

Procedia PDF Downloads 83

Authors: Dibyendu Das, Santanu Kumar Pal

Abstract:

Milk protein lactoferrin (Lf) exhibits potent antibacterial activity due to its interaction with Gram-negative bacterial cell membrane component, lipopolysaccharide (LPS). This paper represents fabrication of new Liquid crystals (LCs) based biosensors to explore the interaction between Lf and LPS. LPS self-assembled at aqueous/LCs interface and orients interfacial nematic 4-cyano-4’- pentylbiphenyl (5CB) LCs in a homeotropic fashion (exhibiting dark optical image under polarized optical microscope). Interestingly, on the exposure of Lf on LPS decorated aqueous/LCs interface, an optical image of LCs changed from dark to bright indicating an ordering alteration of interfacial LCs from homeotropic to tilted/planar state. The ordering transition reflects strong binding between Lf and interfacial LPS that, in turn, perturbs the orientation of LCs. With the help of epifluorescence microscopy, we further affirmed the interfacial LPS-Lf binding event by imaging the presence of FITC tagged Lf at the LPS laden aqueous/LCs interface. Finally, we have investigated the conformational behavior of Lf in solution as well as in the presence of LPS using Circular Dichroism (CD) spectroscopy and further reconfirmed with Vibrational Circular Dichroism (VCD) spectroscopy where we found that Lf undergoes alpha-helix to random coil-like structure in the presence of LPS. As a whole the entire results described in this paper establish a robust approach to envisage the interaction between LPS and Lf through the ordering transitions of LCs at aqueous/LCs interface.

Keywords: endotoxin, interface, lactoferrin, lipopolysaccharide

Procedia PDF Downloads 256

Authors: Hossein Kheiri, Bashir Naderi, Mohamad Reza Niknam

Abstract:

In this paper we study the optimal synchronization of chaotic T-system with complete uncertain parameter. Optimal control laws and parameter estimation rules are obtained by using Hamilton-Jacobi-Bellman (HJB) technique and Lyapunov stability theorem. The derived control laws are optimal adaptive control and make the states of drive and response systems asymptotically synchronized. Numerical simulation shows the effectiveness and feasibility of the proposed method.

Keywords: Lyapunov stability, synchronization, chaos, optimal control, adaptive control

Procedia PDF Downloads 465