Search results for: Nikhil Deshpande

Authors: Nikhil Deshpande, Rahul Mahajan

Abstract:

Laser Beam Machining (LBM) is a non-traditional machining process that has inherent problems like dross, striation, and Heat Affected Zone (HAZ) which reduce the quality of machining. In the present day scenario, these problems are controlled only by iteratively adjusting a large number of process parameters. This paper applies Axiomatic Design principles to design LBM process so as to eliminate the problem of dross and striation and minimize the effect of HAZ. Process parameters and their ranges are proposed to set-up the LBM process, execute the cut and finish the workpiece so as to obtain the best quality cut.

Keywords: laser beam machining, dross, striation, heat affected zone, axiomatic design

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Authors: Sarthak Deshpande, Akshay Patil, Pradip Pandhare, Nikhil Wankhede, Rushali Deshmukh

Abstract:

Among the highly significant duties for any language most effective is the sentiment analysis, which is also a key area of NLP, that recently made impressive strides. There are several models and datasets available for those tasks in popular and commonly used languages like English, Russian, and Spanish. While sentiment analysis research is performed extensively, however it is lagging behind for the regional languages having few resources such as Hindi, Marathi. Marathi is one of the languages that included in the Indian Constitution’s 8th schedule and is the third most widely spoken language in the country and primarily spoken in the Deccan region, which encompasses Maharashtra and Goa. There isn’t sufficient study on sentiment analysis methods based on Marathi text due to lack of available resources, information. Therefore, this project proposes the use of different ML/NLP models for the analysis of Marathi data from the comments below YouTube content, tweets or Instagram posts. We aim to achieve a short and precise analysis and summary of the related data using our dataset (Dates, names, root words) and lexicons to locate exact information.

Keywords: multilingual sentiment analysis, Marathi, natural language processing, text summarization, lexicon-based approaches

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Authors: R. A. Deshpande, P. Chandhra Sekhar, V. Sankar

Abstract:

In this paper, we discussed the basic reliability evaluation techniques needed to evaluate the reliability of distribution systems which are applied in distribution system planning and operation. Basically, the reliability study can also help to predict the reliability performance of the system after quantifying the impact of adding new components to the system. The number and locations of new components needed to improve the reliability indices to certain limits are identified and studied.

Keywords: distribution system, reliability indices, urban feeder, rural feeder

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Authors: P. Chandhra Sekhar, R. A. Deshpande, T. Raghunatha

Abstract:

The government of India has given special attention on rural electrification under Rajiv Gandhi Grameena Vidyuthikarana Yojana (RGGVY) during 10th plan and 11th plan. Government of India electrified about 107523 villages and 21164003 BPL Households. This paper briefs about various rural electrification programs initiated by government of India and status of RGGVY in India. The paper mainly describes about challenges in the rural electrification, new ideas recently implemented and suggestions for improvement in the rural electrification.

Keywords: rural electrification, RGGVY, NJY, BPL

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Authors: R. A. Jamdade, Rokade A. C., Deshpande V. Y.

Abstract:

The freshwater fish fauna of Kudali River, a northern right bank tributary of the Krishna River Western Ghats of India was studied. It is one of the smallest tributary of Krishna river and never been explored for fish fauna assessment. It extends over 23 Kms having 22 fish species belonging to 15 genera and 7 families, of these 3 species are endemic to Western Ghats, 2 are globaly endangered and 2 near to be threatened. Downstream the Kudal locality, the river is under the influence of anthropogenic activities and over fishing, where conservation action plans are needed to be undertaken for conservation of endangered and near to be threatened fish fauna.

Keywords: freshwater, fish, fauna, western Ghats, anthropogenic activity, conservation

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Authors: Ashutosh Mishra, Nikhil Goyal

Abstract:

A 3D facial emotion recognition model based on deep learning is proposed in this paper. Two convolution layers and a pooling layer are employed in the deep learning architecture. After the convolution process, the pooling is finished. The probabilities for various classes of human faces are calculated using the sigmoid activation function. To verify the efficiency of deep learning-based systems, a set of faces. The Kaggle dataset is used to verify the accuracy of a deep learning-based face recognition model. The model's accuracy is about 65 percent, which is lower than that of other facial expression recognition techniques. Despite significant gains in representation precision due to the nonlinearity of profound image representations.

Keywords: facial recognition, computational intelligence, convolutional neural network, depth map

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Authors: Nikhil Kumar, Aparna Singh

Abstract:

Microstructural development when annealed at different temperatures in a high aluminum and manganese light weight steel has been examined. The FCC matrix of the manganese (Mn)-rich and nickel (Ni)-rich areas in the studied Fe-Mn-Al-Ni-C-light weight steel have been found to contain anti phase domains. In the Mn-rich region short order range of domains manifested by the diffuse scattering in the electron diffraction patterns was observed. Domains in the Ni-rich region were found to be arranged periodically validated through lattice imaging. The nature of these domains can be tuned with annealing temperature resulting in profound influence in the mechanical properties.

Keywords: Anti-phase domain boundaries, BCC, FCC, Light Weight Steel

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Authors: Nikhil Agrawal, Adam A. Skelton

Abstract:

Alzheimer’s disease (AD) is one of the most common forms of dementia, which is caused by misfolding and aggregation of amyloid beta (Aβ) peptides into amyloid-β fibrils (Aβ fibrils). To disrupt the remodeling of Aβ fibrils, a number of candidate molecules have been proposed. To study the molecular mechanisms of Aβ fibrils remodeling we performed a series of all-atom molecular dynamics simulations, a total time of 3µs, in explicit solvent. Several previously undiscovered candidate molecule-Aβ fibrils binding modes are unraveled; one of which shows the direct conformational change of the Aβ fibril by understanding the physicochemical factors responsible for binding and subsequent remodeling of Aβ fibrils by the candidate molecule, open avenues into structure-based drug design for AD can be opened.

Keywords: alzheimer’s disease, amyloid, MD simulations, misfolded protein

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Authors: N. Naga Subrahmanyeswara Rao, Parag Arvind Deshpande

Abstract:

Understanding nucleotide synthesis reaction of any organism is beneficial to know the growth of it as in Mycobacterium tuberculosis to design anti TB drug. One of the reactions of de novo pathway which takes place in all organisms was considered. The reaction takes places between phosphoribosyl pyrophosphate and orotate catalyzed by orotate phosphoribosyl transferase and divalent metal ion gives orotdine monophosphate, a nucleotide. All the reaction steps of three experimentally proposed mechanisms for this reaction were considered to develop kinetic rate expression. The model was validated using the data for four organisms. This model could successfully describe the kinetics for the reported data. The developed model can serve as a reliable model to describe the kinetics in new organisms without the need of mechanistic determination. So an organism-independent model was developed.

Keywords: mechanism, nucleotide, organism, tuberculosis

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Authors: Nikhil Byanna, Abdolghani Ebrahimi, Diego Klabjan

Abstract:

How does one objectively measure the performance of an individual offensive lineman in the NFL? The existing literature proposes various measures that rely on subjective assessments of game film, but has yet to develop an objective methodology to evaluate performance. Using a variety of statistics related to an offensive lineman’s performance, we develop a framework to objectively analyze the overall performance of an individual offensive lineman and determine specific linemen who are overvalued or undervalued relative to their salary. We identify eight players across the 2013-2014 and 2014-2015 NFL seasons that are considered to be overvalued or undervalued and corroborate the results with existing metrics that are based on subjective evaluation. To the best of our knowledge, the techniques set forth in this work have not been utilized in previous works to evaluate the performance of NFL players at any position, including offensive linemen.

Keywords: offensive lineman, player performance, NFL, machine learning

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Authors: Nikhil V. Nayak, P. P. Revankar, M. B. Gorawar

Abstract:

Wind energy has been shown to be one of the most viable sources of renewable energy. With current technology, the low cost of wind energy is competitive with more conventional sources of energy such as coal. Most airfoil blades available for commercial grade wind turbines incorporate a straight span-wise profile and airfoil shaped cross sections. This paper is aimed at studying and designing a wind-solar hybrid system for light load application. The tools like qblade and solidworks are used to model and analyze the wind turbine system, the material used for the blade and hub is balsa wood and the tower a lattice type. The expected power output is 100 W for an average wind speed of 4.5 m/s.

Keywords: renewable energy, hybrid, airfoil blades, wind speeds, make-in-india, camber, QBlade, solidworks, balsa wood

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Authors: Kilari Nikhil, Ankur Tibrewal, Srinivas Kruthiventi S. S.

Abstract:

Conventional speaker identification systems often fall short of capturing the diverse variations present in speech data due to fixed-scale architectures. In this research, we propose a CNN-based architecture, USENet, designed to overcome these limitations. Leveraging two key techniques, our approach achieves superior performance on the VoxCeleb 1 Dataset without any pre-training. Firstly, we adopt a U-net-inspired design to extract features at multiple scales, empowering our model to capture speech characteristics effectively. Secondly, we introduce the squeeze and excitation block to enhance spatial feature learning. The proposed architecture showcases significant advancements in speaker identification, outperforming existing methods, and holds promise for future research in this domain.

Keywords: multi-scale feature extraction, squeeze and excitation, VoxCeleb1 speaker identification, mel-spectrograms, USENet

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Authors: Manju Verma, Parag A. Deshpande

Abstract:

Electronic structure calculations of hydrogen terminated metal-porphyrin graphene were carried out to explore the catalytic activity for CO2 hydration reaction. A ruthenium atom was substituted in place of carbon atom of graphene and ruthenium chelated carbon atoms were replaced by four nitrogen atoms in metal-porphyrin graphene system. Ruthenium atom created the active site for CO2 hydration reaction. Ruthenium-porphyrin graphene followed the mechanism of carbonic anhydrase enzyme for CO2 conversion to HCO3- ion. CO2 hydration reaction over ruthenium-porphyrin graphene proceeded via the elementary steps: OH- formation from H2O dissociation, CO2 bending in presence of nucleophilic attack of OH- ion, HCO3- ion formation from proton migration, HCO3- ion desorption by H2O addition. Proton transfer to yield HCO3- ion was observed as a rate limiting step from free energy landscape.

Keywords: ruthenium-porphyrin graphene, CO2 hydration, carbonic anhydrase, heterogeneous catalyst, density functional theory

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Authors: Sahil Anand, John Luetke, Nikhil Venkatesh, Dorothy Wong

Abstract:

Trust plays an important role in building and sustaining long-term relationships between people. In this paper, we present a robot that communicates using nonverbal behaviors such as facial expressions and body movements. Our study reports on an experiment in which participants were asked to team up with the robot to perform specific tasks. We varied the expressivity of the robot and measured the effects on trust, quality of interactions as well as on the praising and punishing behavior of the participant towards the robot. We found that participants developed a stronger affinity towards the expressive robot, but did not show any significant differences in the level of trust. When the same robot made mistakes, participants unconsciously punished it with lesser intensity compared to the neutral robot. The results emphasize the role of expressive behaviors on participant’s perception of the robot and also on the quality of interactions between humans and robots.

Keywords: human-robot interaction, nonverbal communication, relationships, social robot, trust

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Authors: Priya Kulkarni, Soumya Koppikar, Datta Shinde, Shantanu Deshpande, Narendrakumar Wagh, Abhay Harsulkar

Abstract:

Osteoarthritis (OA) is associated with multiple and overlapping aetiologies. IL-1β is produced by stressed tissue and known to aggravate disease pathologies. We selected 10 patients with elevated IL-1β in their synovial fluids (SF). We hypothesized IL-1β as nodal-point connecting different pathologies. IL-1β was higher in all meniscal tear (MT) patients perhaps as the earliest response to injury. Since MT above age of 30 leads to OA in less than 5 years, it is attributed that IL-1β modulates OA pathology. Among all bilateral OA patients, an interesting case operated for Total-Knee-Replacement revealed differential cartilage degeneration demonstrating strong association with higher IL-1β. Symptoms like acute-pain, effusion and redness were correlated with higher IL-1β and NO (Nitric-oxide). However, higher IL-1β was also found without typical-inflammation characterized by infiltration of neutrophils and macrophages. Cultured synoviocytes responded to IL-1β by releasing NO. In conclusion, IL-1β in SF acquires central position influencing different OA pathologies and aetiologies.

Keywords: IL-1β, meniscal tear, osteoarthritis, synovial fluid

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Authors: Deepak M. Sajnekar, S. B. Deshpande, R. M. Mohril

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At present many rotary excitation control system are using analog type of Automatic Voltage Regulator which now started to replace with the digital automatic voltage regulator which is provided with PID controller and tuning of PID controller is a challenging task. The cases where digital excitation control system is used tuning of PID controller are still carried out by pole placement method. Tuning of PID controller used for static excitation control system is not challenging because it does not involve exciter time constant. This paper discusses two methods of tuning PID controller i.e. Pole placement method and pole zero cancellation method. GUI prepared for both the methods on the platform of MATLAB. Using this GUI, performance results and time required for tuning for both the methods are compared. Sensitivity of the methods is also presented with parameter variation like loop gain ‘K’ and exciter time constant ‘te’.

Keywords: digital excitation system, automatic voltage regulator, pole placement method, pole zero cancellation method

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Authors: Nikhil Jain, Yang Xu, Bin Yu

Abstract:

Hexagonal boron nitride (h-BN) has been used as a substrate and gate dielectric for graphene field effect transistors (GFETs). Using a graphene/h-BN/TiN (channel/dielectric/gate) stack, key material properties of h-BN were investigated i.e. dielectric strength and tunneling behavior. Work function difference between graphene and TiN results in spontaneous p-doping of graphene through a multi-layer h-BN flake. However, at high levels of current stress, n-doping of graphene is observed, possibly due to the charge transfer across the thin h-BN multi layer. Neither Direct Tunneling (DT) nor Fowler-Nordheim Tunneling (FNT) was observed in TiN/h-BN/Au hetero structures with h-BN showing two distinct volatile conduction states before breakdown. Hexagonal boron nitride emerges as a material of choice for gate dielectrics in GFETs because of robust dielectric properties and high tunneling barrier.

Keywords: graphene, transistors, conduction, hexagonal boron nitride, dielectric strength, tunneling

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Authors: Nikhil V. Nayak

Abstract:

In this paper, the influence of air cooling intake on the gas turbine performance is presented. A comparison among different cooling systems, i.e., evaporative and cooling coil, is performed. A computer simulation model for the employed systems is developed in order to evaluate the performance of the studied gas turbine unit, at Marka Power Station, Amman, Bangalore. The performance characteristics are examined for a set of actual operational parameters including ambient temperature, relative humidity, turbine inlet temperature, pressure ratio, etc. The obtained results showed that the evaporative cooling system is capable of boosting the power and enhancing the efficiency of the studied gas turbine unit in a way much cheaper than cooling coil system due to its high power consumption required to run the vapor-compression refrigeration unit. Nevertheless, it provides full control on the temperature inlet conditions regardless of the relative humidity ratio.

Keywords: power augmentation, temperature control, evaporative cooling, cooling coil, gas turbine

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Authors: Nikhil Padhye, Ellen Kintz, Dan Dorci

Abstract:

Recent years have seen a rising interest in study and applications of materially uniform thin-structures (plates/shells) subject to finite-bending and stretching deformations. We introduce a well-posed 2D-model involving finite-bending and stretching of thin-structures to approximate the three-dimensional equilibria. Key features of this approach include: Non-Uniform Rational B-Spline (NURBS)-based spatial discretization for finite elements, method of dynamic relaxation to predict stable equilibria, and no a priori kinematic assumption on the deformation fields. The approach is validated against the benchmark problems,and the use of NURBS for spatial discretization facilitates exact spatial representation and computation of curvatures (due to C1-continuity of interpolated displacements) for this higher-order accuracy 2D-model.

Keywords: Isogeometric Analysis, Plates/Shells , Finite Element Methods, Dynamic Relaxation

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Authors: Nikhil Jain, Yang Xu, Bin Yu

Abstract:

The material behavior of graphene, a single layer of carbon lattice, is extremely sensitive to its dielectric environment. We demonstrate improvement in electronic performance of graphene nanowire interconnects with full encapsulation by lattice-matching, chemically inert, 2D layered insulator hexagonal boron nitride (h- BN). A novel layer-based transfer technique is developed to construct the h-BN/MLG/h-BN heterostructures. The encapsulated graphene wires are characterized and compared with that on SiO2 or h-BN substrate without passivating h-BN layer. Significant improvements in maximum current-carrying density, breakdown threshold, and power density in encapsulated graphene wires are observed. These critical improvements are achieved without compromising the carrier transport characteristics in graphene. Furthermore, graphene wires exhibit electrical behavior less insensitive to ambient conditions, as compared with the non-passivated ones. Overall, h-BN/graphene/h- BN heterostructure presents a robust material platform towards the implementation of high-speed carbon-based interconnects.

Keywords: two-dimensional nanosheet, graphene, hexagonal boron nitride, heterostructure, interconnects

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Authors: S. S. Panda, Arkesh Chouhan, Yogesh Deshpande

Abstract:

The present paper deals with designing and fabricating an apparatus for the speedy and accurate manufacturing of fiber reinforced composite lamina of different orientation, thickness and stacking sequences for testing. Properties derived through an analytical approach are verified through measuring the elastic modulus, ultimate tensile strength, flexural modulus and flexural strength of the samples. The 0⁰ orientation ply looks stiffer compared to the 90⁰ ply. Similarly, the flexural strength of 0⁰ ply is higher than to the 90⁰ ply. Sample machinability has been studied by conducting numbers of drilling based on Taguchi Design experiments. Multi Responses (Delamination and Damage grading) is obtained using the desirability approach and optimum cutting condition (spindle speed, feed and drill diameter), at which responses are minimized is obtained thereafter. Delamination increases nonlinearly with the increase in spindle speed. Similarly, the influence of the drill diameter on delamination is higher than the spindle speed and feed rate.

Keywords: delamination, FRP composite, Taguchi design, multi response optimization

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Authors: Nikhil Yadav, Shubham Verma

Abstract:

Gas lift is a common technique used to optimize oil production in wells. Prosper software is a powerful tool for modeling and optimizing gas lift systems in oil wells. This review paper examines the effectiveness of Prosper software in optimizing gas lift systems in oil-producing wells. The literature review identified several studies that demonstrated the use of Prosper software to adjust injection rate, depth, and valve characteristics to optimize gas lift system performance. The results showed that Prosper software can significantly improve production rates and reduce operating costs in oil-producing wells. However, the accuracy of the model depends on the accuracy of the input data, and the cost of Prosper software can be high. Therefore, further research is needed to improve the accuracy of the model and evaluate the cost-effectiveness of using Prosper software in gas lift system optimization

Keywords: gas lift, prosper software, injection rate, operating costs, oil-producing wells

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Authors: Dilesh Mogre, Jitendra Toravi, Saurabh Joshi, Prutha Deshpande, Aishwarya Kura

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In earlier days of technology, it was not possible to understand the nature of complex biomedical problems and were only left to clinical postulations. With advancement in science today, we have tools like Finite Element Modelling and simulation to solve complex biomedical problems. This paper presents how ANSYS WORKBENCH can be used to study deformation of pneumatized sphenoid bone caused by increased intracranial pressure. Intracranial pressure refers to the pressure inside the skull. The increase in the pressure above the normal range of 15mmhg can lead to serious conditions due to developed stresses and deformation. One of the areas where the deformation is suspected to occur is Sphenoid Bone. Moreover, the varying degree of pneumatization increases the complexity of the conditions. It is necessary to study deformation patterns on pneumatized sphenoid bone model at elevated intracranial pressure. Finite Element Analysis plays a major role in developing and analyzing model and give quantitative results.

Keywords: intracranial pressure, pneumatized sphenoid bone, deformation, finite element analysis

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Authors: V. Ramu Reddy, Parijat Deshpande, Ranjan Dasgupta

Abstract:

This paper presents different methodology for an acoustic source sensing and localization in an unknown environment. The developed methodology includes an acoustic based sensing and localization system, a converging target localization based on the recursive direction of arrival (DOA) error minimization, and a regressive obstacle avoidance function. Our method is able to augment the existing proven localization techniques and improve results incrementally by utilizing robot locomotion and is capable of converging to a position estimate with greater accuracy using fewer measurements. The results also evinced the DOA error minimization at each iteration, improvement in time for reaching the destination and the efficiency of this target localization method as gradually converging to the real target position. Initially, the system is tested using Kinect mounted on turntable with DOA markings which serve as a ground truth and then our approach is validated using a FireBird VI (FBVI) mobile robot on which Kinect is used to obtain bearing information.

Keywords: acoustic source localization, acoustic sensing, recursive direction of arrival, robot locomotion

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Authors: Nikhil Jain, Bin Yu

Abstract:

The material behavior of graphene, a single layer of carbon lattice, is extremely sensitive to its dielectric environment. We demonstrate improvement in electronic performance of graphene nanowire interconnects with full encapsulation by lattice-matching, chemically inert, 2D layered insulator hexagonal boron nitride (h-BN). A novel layer-based transfer technique is developed to construct the h-BN/MLG/h-BN heterostructures. The encapsulated graphene wires are characterized and compared with that on SiO2 or h-BN substrate without passivating h-BN layer. Significant improvements in maximum current-carrying density, breakdown threshold, and power density in encapsulated graphene wires are observed. These critical improvements are achieved without compromising the carrier transport characteristics in graphene. Furthermore, graphene wires exhibit electrical behavior less insensitive to ambient conditions, as compared with the non-passivated ones. Overall, h-BN/graphene/h-BN heterostructure presents a robust material platform towards the implementation of high-speed carbon-based interconnects.

Keywords: two-dimensional nanosheet, graphene, hexagonal boron nitride, heterostructure, interconnects

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Authors: Vishwesh Kulkarni, Nikhil Bellarykar

Abstract:

Cellular complexity stems from the interactions among thousands of different molecular species. Thanks to the emerging fields of systems and synthetic biology, scientists are beginning to unravel these regulatory, signaling, and metabolic interactions and to understand their coordinated action. Reverse engineering of biological networks has has several benefits but a poor quality of data combined with the difficulty in reproducing it limits the applicability of these methods. A few years back, many of the commonly used predictive algorithms were tested on a network constructed in the yeast Saccharomyces cerevisiae (S. cerevisiae) to resolve this issue. The network was a synthetic network of five genes regulating each other for the so-called in vivo reverse-engineering and modeling assessment (IRMA). The network was constructed in S. cereviase since it is a simple and well characterized organism. The synthetic network included a variety of regulatory interactions, thus capturing the behaviour of larger eukaryotic gene networks on a smaller scale. We derive a new set of algorithms by solving a nonlinear optimization problem and show how these algorithms outperform other algorithms on these datasets.

Keywords: synthetic gene network, network identification, optimization, nonlinear modeling

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Authors: Nikhil Jain, Bin Yu

Abstract:

We explore the potential of using ultra-thin hexagonal boron nitride (h-BN) as both supporting substrate and gate dielectric for graphene-channel field effect transistors (GFETs). Different from commonly used oxide-based dielectric materials which are typically amorphous, very rough in surface, and rich with surface traps, h-BN is layered insulator free of dangling bonds and surface states, featuring atomically smooth surface. In a graphene-channel-last device structure with local buried metal gate electrode (TiN), thin h-BN multilayer is employed as both supporting “substrate” and gate dielectric for graphene active channel. We observed superior carrier mobility and electrical conduction, significantly improved from that in GFETs with SiO2 as substrate/gate insulator. In addition, we report excellent dielectric behavior of layered h-BN, including ultra-low leakage current and high critical electric field for breakdown.

Keywords: graphene, field-effect transistors, hexagonal boron nitride, dielectric strength, tunneling

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Authors: Nikhil Verma, Akshay Kant Mishra, Rishabh Rastogi, Bikarama Prasad Yadav

Abstract:

Emerging fire incidents are the protuberant contributor out turning into life loss, property damage and importantly firefighters. It insinuates that a firefighting and rescue operation of the existing equipment or apparatus and their proficiency is limited, particularly in annihilating firefighting environments. The proposed methodology will help in developing a technology which can be useful in minimizing the risks and losses due to fire. In this paper, design and development of combat mini vehicle comprising of multi-purpose nozzle system is proposed which can target diverse fires simultaneously at distinct time and location. Basically, the system is semi-automated type protection system which can be manoeuvred by controller. Designing of robust vehicle based on semi-automated protection type system is consummated using SolidWorks platform. Concept of developing a robust vehicle will help to fight fires in multiple directions reducing the time required to douse multiple fires.

Keywords: fire douse vehicle, multiple fires, multi-purpose nozzle, semi-automated system

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Authors: M. S. Deshpande, Snehal D. Bomble

Abstract:

Tuberculosis (TB) is a deadly contagious disease that is caused by a bacterium called Mycobacterium tuberculosis. More than sixty years ago, the introduction of the first anti-TB drugs for the treatment of TB (streptomycin (STR), p-aminosalcylic acid (PAS), isoniazid (INH), and then later ethambutol (EMB) and rifampicin (RIF)) gave optimism to the medical community, and it was believed that the disease would be completely eradicated soon. Worldwide, the number of TB cases has continued to increase, but the incidence rate has decreased since 2003. Recently, highly drug-resistant forms of TB have emerged worldwide. The prolonged use of classical drugs developed a growing resistance and these drugs have gradually become less effective and incapable to meet the challenges, especially those of multi drug resistant (MDR)-TB, extensively drug resistant (XDR)-TB, and HIV-TB co-infections. There is an unmet medical need to discover newer synthetic molecules and new generation of potent drugs for the treatment of tuberculosis which will shorten the time of treatment, be potent and safe while effective facing resistant strains and non-replicative, latent forms, reduce adverse side effect and not interfere in the antiretroviral therapy. This paper attempts to bring out the review of anti-TB drugs, and presents a novel method of synthesizing new anti-tuberculosis drugs and potential compounds to overcome the bacterial resistance and combat the re-emergence of tuberculosis.

Keywords: tuberculosis, mycobacterium, multi-drug resistant (MDR)-TB, extensively drug resistant (XDR)-TB

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Authors: Manjusha C. Padole, Parag A. Deshpande

Abstract:

Density functional theory calculations were carried out for identification of an active heterogeneous catalyst to carry out Heck coupling reaction which is of pharmaceutical importance. One of the carbonaceous nanomaterials, heterofullerene, was designed for the reaction. Stability and reactivity of the proposed heterofullerenes (C59M, M = Pd/Ni) were established with insights into the metal-carbon bond, electron affinity and chemical potential. Adsorbent potentials of both the heterofullerenes were examined from the adsorption study of four halobenzenes (C6H5F, C6H5Cl, C6H5Br and C6H5I). Oxidative addition activities of all four halobenzenes were investigated by developing free energy landscapes over both the heterofullerenes for rate determining step (oxidative addition). C6H5I showed a good catalytic activity for the rate determining step. Thus, C6H5I was proposed as a suitable halobenzene and complete free energy landscapes for Heck coupling reaction were developed over C59Pd and C59Ni. Smaller activation barriers observed over C59Pd in comparison with C59Ni put us in a position to propose C59Pd to be an efficient heterofullerene for carrying Heck coupling reaction.

Keywords: metal-substituted fullerene, density functional theory, electron affinity, oxidative addition, Heck coupling reaction

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