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Nano crystalline pure and Mg doped ceriaparticles were synthesized by simple chemical co-precipitation method using cerium nitrate hexahydrate as a source material and magnesium nitrate as doping precursor at room temperature. The effect of doping were investigated by X-ray diffraction pattern(XRD), FT-Raman,fourier transform infrared spectroscopy(FTIR), Ultraviolet spectroscopy(UV), photoluminescence spectroscopy(PL), field emission scanning electron microscope(FESEM) and high resolution transmission electron microscopy with energy dispersive spectroscopy (HRTEM &EDS). The X-ray diffraction pattern and FT-Raman studies showed that the prepared samples were nano particulates with cubic fluorite structure. The XRD pattern analysis showed that the size of the particles ranged from 13 to 20 nm, however 4 wt% Mg doping results in reduction of particle size compared with other doping concentrations. The effects of Mg concentration on various structural parameters of the prepared samples were also determined. The slight blue shift observed upon doping in UV–Vis absorption region around 330–360nmrecorded for reduction in particle size. The FTIR unveils the presence of Metal oxygen bonds below 700 cm−1in the prepared samples. All samples showed a broad emission band at 430 nm with linearly increasing intensity with respect to dopant concentrations. The Spherical morphology with weak agglomeration was identified through FESEM and HRTEM analysis. The elemental analysis of Ce, O and Mg were confirmed through EDS analysis.

Cloud computing is one of the new age technologies which has great prominent factor in the development of the enterprises and markets. The major exertion in the cloud computing is related to the resource being allocated. The optimal resource allocation is one which allocates the best suitable cluster resources for the task to execute with consideration of the different parameters, such as time, cost, and scalability, makespan, reliability, availability, throughput, resource utilization and so on. In this paper, a resource allocation optimization method in the cloud computing based on the exponential lion algorithm is proposed. The exponential lion based resource allocation for cloud computing taken into account saves the execution time, run time, and improves the revenue for the cloud provider. The proposed E-Lion based resource allocation approaches are compared with the PSO, SL-PSO, and Lion using the performance measures profit, CPU utilization rate, and memory utilization rate. The simulations of the experiments show that the algorithm in this paper has improved the algorithm performance efficiently with profit maximal profit of 38.74 and minimal CPU and memory utilization rate of 0.00031, and 0.00036 respectively.

Novel nanostructure formations like core-shell influence the sensing nature of the optoelectronic devices. In this report, transition metal oxides (TMOs) and transition metal dichalcogens (TMDCs) based sensing layer fabrication and their influence in photo sensing performances were analysed. The metastable h-MoO3, thermally stable α-MoO3, as synthesized MoS2 and combinational MoO3@MoS2 core@shell nanocomposites are synthesized by co-precipitation method. Phase purity of synthesized particles was analysed with XRD. Vibration modes of the samples were confirmed with Raman spectroscopy. The morphology behaviours of MoO3 in different polymorphs due to annealing temperature namely prismatic like h-MoO3, layered rod like α-MoO3 and sphere like MoS2 decorated core@shell MoO3@MoS2 were observed in the FE-SEM micrographs. The core@shell rod like structured was recorded with HRTEM. Further construction of photodiodes such as n-(h-MoO3)/p-Si, n-(α-MoO3)/p-Si, n-MoS2/p-Si and n-MoO3@MoS2/p-Si by employing solution processed method with pre-synthesized particles were discussed in detail. The current-voltage (I–V) characteristics and photo sensing parameters of detector are compared. From the experimental result, n-MoO3@MoS2/p-Si has better photosensitivity (PS) of 21678.6 (%) and the specific detectivity (D*) of 5.813 × 1010 Jones.

Radiographic examination performed based on the increase in flow through one of the steam generators (SG) indicated the physical separation of orifice assembly from the orifice holder. Subsequently, this failed orifice assembly was cut from the feed water inlet header of the SG Module and subjected to further investigation. Both metallurgical and mechanics based post-failure investigations were performed. The failure of orifice assembly is attributed to stress corrosion cracking (SCC). Scanning electron microscopic (SEM) observation of the fractured surface showed an inter-granular mode of SCC failure. SCC occurred due to the residual tensile stresses developed due to the geometrical constraint against the thermal shrinkage during welding. A minimum gap of 160 µm at the top mating portion of the orifice assembly before the welding could have absorbed the thermal shrinkage to prevent the existence of sustained residual stresses and thereby SCC failure. Austenitic stainless steels are highly susceptible to SCC under the combined action of tensile stress and favourable environmental conditions. Under the favourable situation to SCC, cracks propagate slowly without any noticeable deformation until the stresses in the remaining ligament of metal exceed the fracture strength. Based on the insights gained from the root cause analysis, the design of the orifice assembly has been revised to mitigate a similar kind of failure in future.

Polyindole-based silver and copper oxide (polyindole/Ag–CuO) nanocomposites were synthesized using reflux condensation method by varying the concentrations of polyindole and silver nitrate ...

Objectives: This work contributes for an understanding of cyber crime investigation methodology and its prosecution in India.Alsoit covers investigation mechanism and various methodologies carried out by police department and Indian judicial system. Methods/Statistical Analysis: By the method of questioning and gathering of information, cyber crime investigation begins; after that computer forensic tool is used to find the criminal and also the amount of damage caused to data. Once the evidences are collected it has to be protected without any loss to the originality. The evidences which are collected by the investigating officer should organise it and finally submit the report for prosecution. Findings: According to cyber crime cases in India,it lacks technical experts in handling the cases. Technically trained police officers are very less. There is a lacuna in judicial department also. The second major issue is Judicial Jurisdiction in handling cyber crime cases. Judicial and police officers are to be trained regularly. Information Technology Act to be modified and severe punishment to be given to the criminals. Most of the sections in IT Act having minimum punishment only which has to be changed. Application/Improvements: Establishment of cyber crime police stations and cyber forensic labs throughout the country is the need of the hour. By realising the seriousness of this emerging crime government should take steps in improving the technology in handling the Hi-tech crimes. Keywords: Cyber Crime, Computer Forensic, Investigation, Jurisdiction, IT Act

Generally, Magnetic Resonance Imaging (MRI) is utilised in radiology for diagnose the anatomy and the physiological processes of the body. Nowadays, the classification of tumour region play...

Enterprise modernization refers to enhancing the capability of the existing application to meet the business demands. This modernization can lead to vast quantities of data generated from infrastructure, channels, database and other roots of computing involved which leads to the quantity of information generated. The data getting generated impact the resources called for these sorts of computing as it is directly proportional to recurring computing cost model and incurs a huge cost for enterprise opting for enterprise modernization. In this paper, we suggest a method to place the relevant transaction filtering of information in the context of enterprise modernization. This is answered by presenting the non-intrusive transaction aware filtering framework to get just the relevant information needed to further optimize the computing resources. Simulation and experimental results show an improvement in network, memory, throughput, CPU utilization compared against the non-transaction aware filtering during various load conditions.

Cd-doped ZnO thin films were deposited on a glass substrate via spin coating techniques. The structural properties of the thin film were studied by X-ray diffractometry. X-ray diffraction data show...

In this article, the self-assembly of cyanuric acid (CA) molecules into nano-structures is examined. Equilibrium geometry of CA is planar and it belongs to the D 3h point group. It is shown that CA clusters form three dimensional bowls and balls. Cyclic pentamer (5-bowl) is the basic motif responsible for these non-planar geometries. It is also shown that the cyclic hexamer based clusters can be non-planar if they contain a 5-bowl. A unified criterion for the formation of bowls and balls from basic molecular building blocks emerges from this study. The role of symmetry in supramolecular self-assembly is also clearly evident from the present study.

Polyindole/Silver Zinc Oxide (PIND/Ag ZnO) nanocomposites were synthesized by loading ZnO and Ag nanoparticles on the surface of polyindole. Polyindole and PIND/Ag ZnO were prepared using chemical oxidative polymerization and co-precipitation method in nitrogen (N2) atmosphere. The functional groups, crystalline structure, morphology, elemental composition and shapes of the nanocomposites were characterized by Fourier transform spectrophotometer (FT-IR), X-ray diffraction study (XRD), scanning electron microscope with energy dispersive X-ray diffraction studies (SEM-EDAX) and transmission electron microscope with selected area diffraction (TEM-SEAD). The results were obtained from the characterization techniques reveals the formation of nanocomposites consist of polyindole, Ag and ZnO nanoparticles. Prepared nanocomposites were evaluated for the antibacterial activity against selected gram negative and gram positive bacteria. PIND/Ag ZnO nanocomposites with different shapes such as spherical, cylindrical and hexagonal were reported. This is the first report on the simple chemical synthesis of polyindole based Ag ZnO nanocomposites, which exhibits good antibacterial activity.

In the present work, solution based simple chemical precipitation method has been used to prepare undoped and Gd doped ZnS nanoparticles. The prepared nanoparticles were characterized by standard analytical methods the X-ray diffraction results revealed that the undoped and Gd doped ZnS nanoparticles corresponds to hexagonal wurtizite structure. The FESEM images shows that the formation of agglomerated nanoparticles. The compositional analysis confirmed the presence of Gd in ZnS matrix with reasonable dissolution range. HRTEM results show that undoped and Gd doped ZnS nanoparticles exhibit a uniform size distribution with average grain size lying in the range of 2.4–3.9 nm. The magnetic studies of Gd doped ZnS nanoparticles carried out at room temperature by vibrating sample magnetometer shows that the materials exhibit magnetic hysteresis. The prepared samples shows paramagnetic behavior at room temperature. The degradation of methylene blue dye (MB), methyl orange dye (MO) and effluent collected from industry by the undoped and Gd doped ZnS nanoparticles was studied using 8 W, UV visible lamp light irradiation. The color degradation efficiency for MB is found to be 95%, whereas the color degradation efficiency for MO is 97% and for the effluent collected from a dye industry it was nearly 90%.

This research aims in studying the pre-buckling and post-buckling behaviour of composite panels stiffened by hat stiffeners under compressive loading. Stiffened panels are used in aerospace, marine and also in bridge structures. They are used to make the plate girders stiff. By using composite materials, the strength can be increased, and the weight can be reduced. In Composite panels which are stiffened, local buckling and failure of panel happens because of the applied compressive loads and due to combination of compressive and shear loads. The Collapse of the stiffened composite structure starts from the intersection between the plate and the stiffeners due to stress effect caused by deformation of lamina skin and stiffeners then leads to the structural buckling of skin of the panel. This research uses nonlinear Finite element approach to investigate the collapsing behavior using ABAQUS software.

Background: The process of hepatocytes cryopreservation is standardised by most of the laboratories. However there is a variation with respect to the Protocols, media and equipments used amongst the laboratories. Similarly, the tests available to evaluate the efficacy also varies. They are expensive and sometimes might not measure the parameter required for a particular research study. Hence we propose a methodology to study the few basic parameters like cell viability, synthetic function of the cell and cell stability. We have also used a simple percentile calculation to know the efficacy of cryopreservation. This shall help in functional validation of the cell after cryopreservation. The same can also be used to compare the quality of hepatocytes between different batches. The objective of the study was to characterisation of the cells to determine the efficacy of cryopreservation.Methods: Two step collagen isolation method was used to isolate the hepatocytes. Initial cell viability was calculated. A sample of cells were taken for characterisation and the remaining cells cryopreserved. The sample cells were divided into two batches one for pre cryopreservation culture and the other for post cryopreservation. The pre cryopreservation culture was done on monolayer using collagen coated 6 well plate. The other sample was placed in the cryovials for cryopreservation for 1week. After 1 week the cryopreserved cells were thawed and the post cryopreservation viability calculated, followed by post cryopreservation culture. During the process of culture (both pre cryopreservation and post cryopreservation) for 5days Albumin was measured daily and average calculated, peak Aspartate (AST) at 24 hours was recorded. The percentile difference of the obtained values between the pre cryopreservation and post cryopreservation culture was calculated.Results: A total of 12 specimen were enrolled for the study. The mean pre cryopreservation viability of the cells was 66.58%. The post cryopreservation, viability of the cells was 36.43%. The mean difference was -30.170%. The pre cryopreservation albumin values had a mean of 150ng/ml. The post cryopreservation albumin values had a mean of 135.83ng/ml. The mean difference was -14.170ng/ml. The pre cryopreservation peak Aspartate values had a mean of 234.17 IU/ml. The post cryopreservation peak aspartate values had a mean of 230 IU/ml. The mean difference was -4.176 IU/ml.Conclusions: This simple method can validate the cells after cryopreservation by measurement of cell viability, synthetic function of the cell and cell stability.

The cutting parameters like cutting speed, feed, and depth of cut can affect the tool life. Also, the vibration of the tool can affect the tool life. The aim of this study is to predict the cutting tool vibration to enhance the tool life. In this paper, vibration of tool is studied with HSS tool (high speed steel) while turning mild steel. The tool vibration is measured using X Viber vibration meter. The experimental data are tabulated and imported to artificial neural network (ANN). A multilayer perceptron model is trained with back-propagation algorithm using the experimental data. The rake angle, cutting speed, and feed are considered as input parameters for training the ANN. The trained ANN is used to predict tool vibration for different conditions. The predicted values are compared for the specific range to justify the tool change.

Graphical abstract, Highlights • Novel high-performance p-CuO@CuS/n-Si photodetectors have been facilely fabricated for the first time. • Structural and vibrational studied confirm the synthesis of fabrication of CuO@CuS nanocomposite system. • Core-shell structure like morphology was approved by FESEM & HRTEM analyses. • The high photosensitivity (Ps) of ∼ 7.76 × 104 % and photoresponsivity (R) ∼ 798.61 mA/W was observed for the fabricated photodetector. • The high specific detectivity (D*) of 8.19 × 1011 Jones and external quantum efficiency (QE) of ∼ 309.66 %, was observed for the fabricated photodetector., Development of photo detectors based on different semiconducting materials with high performance has been in progress in recent past, however, there is a lot of difficulties in developing the more effective photo detectors-based devices with high responsivity, detectivity and quantum efficiency. Hence, we have synthesized pure CuS and CuO@CuS core-shell heterostructure based photo detectors with high performance by simple and cost-effective two-step chemical co-precipitation method. The phase purity of CuS and CuO@CuS composite was observed by XRD analysis and the result were verified with Raman spectroscopy studies. Sphere like morphology of pure CuS and core-shell structure formation of CuO@CuS are observed with scanning and transmission electron microscopes. The presence of expected elements has been confirmed with EDX elemental mapping. Light harvesting photodiodes were fabricated by using n-type silicon substrate through drop cost method. Photo sensitive parameters of fabricated diodes were analyzed by I–V characteristics. The p-CuO@CuS (1:1)/n-Si diode owned a maximum photosensitivity (Ps) ∼ 7.76 × 104 %, photoresponsivity (R) ∼ 798.61 mA/W, external quantum efficiency (EQE)∼309.66 % and specific detectivity (D*) ∼ 8.19 × 1011 Jones when compared to p-CuS/n-Si diode. The obtained results revealed that the core/shell heterostructure of CuO@CuS is the most appropriate for photo detection.

A greenhouse system (GHS) is a closed structure that facilitates modified growth conditions to crops and provides protection from pests, diseases and adverse weather. However, a GHS exhibits non-linearity due to the interaction between the biological subsystem and the physical subsystem. Non-linear systems are difficult to control, particularly when their characteristics change with time. These systems are best handled with methods of computation intelligence, such as artificial neural networks (ANNs) and fuzzy systems. In the present work, the approximation capability of a neural network is used to model and control sufficient growth conditions of a GHS. An optimal neural network-based non-linear auto regressive with exogenous input (NARX) time series model is developed for a GHS. Based on the NARX model, two intelligent control schemes, namely a neural predictive controller (NPC) and non-linear auto regressive moving average (NARMA-L2) controller are proposed to achieve the desired growth conditions such as humidity and temperature for a better yield. Finally, closed-loop performances of the above two control schemes for servo and regulatory operations are analysed for various operating conditions using performance indices.

Ni doped ZnSe precipitated particles were prepared using three different pH precursor solutions (8, 9 and 10) and two different solution temperatures (303 K and 363 K) by wet chemical precipitation technique. The SEM analysis reveals that the size of the particles is in the order of 5 nm at 303 K and it becomes 20 nm at 363 K. The XRD studies show that the prepared nanoparticles of Ni:ZnSe switch from cubic zinc blende to hexagonal wuzurite structure as the temperature increase from 303 K to 363 K. The UV–vis spectra of Ni:ZnSe nanoparticles show that there is no change in optical band gap with increase in pH value at 303 K but the gap increases slightly at 363 K. Linear incremental and non linear decremental natured band edge absorptions were identified for the nanoparticles prepared at different conditions of pH and temperature. The weak interaction between Se 2- and Zn 2+ /Ni 2+ and the property of superficially adhered functional groups were confirmed from the analysis of FT-IR absorption spectra. The conductivity and dielectric studies confirm that the material can be used in high frequency applications.

In the present work, we propose a cost effective, less complicated and an effective way of synthesizing Zn1−xNixS nanoparticle using wet chemical precipitation method. And the material is used for removal of dye decolorization process, which overcomes the constraints caused in the conventional techniques namely chlorination, adsorption, ozonization. The structural analysis shows primary phase cubic zinc blende Zn1−xNixS and rhombohedral α-NiS secondary phase with the average grain size of 20 nm. The electron microscopic analysis clearly depicts the nanophase formation. The strong blue shift in the UV–visible absorption region (410 nm) confirms the nano dimensional state of Zn1−xNixS nano particles. FT-IR analysis shows the presence of functional groups adsorbed on the surface of the nanoparticles. Magnetic measurement by VSM shows that the prepared nanoparticles possess super paramagnetic and room temperature weak ferromagnetic properties. Visible light driven photocatalytic decolorization of methylene blue is observed for Zn0.90Ni0.10S nanoparticles with a degradation of 94% during 150 min of irradiation at 150 ppm of dye concentration.

There is an increasing demand for primary human hepatocytes for toxico-pharmacological studies and for exploring their role in liver cell transplantation. During the whole process of isolation, culture and cryopreservation hepatocytes are subjected to various stress. All these factors will lead to the impairment in the metabolic capability of the hepatocytes post isolation. Hepatocyte isolation is an expensive and resource driven procedure. Thus, it is important to consider all the factors before we subject the specimen for isolation of cells. By considering the factors that influence hepatocyte isolation, hepatocytes of good quality can be obtained. With recommendations on the ideal parameters for isolation being made the researcher shall have a knowledge on what critical factors need to be taken care of during hepatocyte isolation. There will be an opportunity to modify critical factors if possible, during the procurement of specimen by working in tandem with the clinicians. The specimen which shall be deemed un fit when two or more factors have exceeded the critical limits can be rejected.

Internet of Things (IoT) is the connection with the network and physical devices, objects, vehicles, electronics, software, sensors, which are connected to the internet for collect and exchange data and connected to actuators, drones, and robots etc. The main objective of the research should be able to develop the framework for the unique format to communicate multiple devices for any format of the file and address the Security challenges of the fifth-generation mobile networks. Healthcare is an essential part of everyone's life. Modern healthcare applications require a huge demand for IoT Devices from hospital beds to doctors and this will be more advantages for the nurses and patients at the same time data from these devices need to be more secure. This solution was mainly used to decrease pressure on health applications to use this framework solution by providing the continue to quality to decrease the risk in patients. Internet of Things(IoT) used to identify a more important solution to mitigate pressure on healthcare applications. The main objective of the research should be able to develop the framework for the unique format to communicate the multiple devices for any format of the file and address the Security challenges of fifth generation mobile networks in Healthcare applications. In the Next Generation of Fifth Generation Mobile Network Communications in this communication is very different in that which we are used currently. Demand for mobile broadband and wireless communication will continue to increase, largely driven by ultrahigh definition videos with better screens, due to the tech-savvy mobile community and to propose the security algorithms.

Randomized testing has been shown to be an effective method for testing software units. However, the thoroughness of randomized unit testing varies widely according to the input which is provided by the user. Such as the relative frequencies with which methods are called to be improved the thoroughness of randomized unit testing. In this paper the system, describes genetic algorithm based parameter finding for randomized unit testing that optimizes test coverage. Here the unit test data will be generated by nighthawk system. The system can be viewed as two levels, lower level and upper level. Randomized unit testing engine is a lower level, which tests a set of methods according to parameter values specified as genes in a chromosome, including parameters that encode a value reuse policy. The upper level is a genetic algorithm (GA) which uses fitness evaluation, selection, mutation and recombination of chromosomes in order to find out good values for the genes. Integrity is evaluated on the basis of test coverage and number of method calls performed. To find good parameters users can use Nighthawk and then perform with randomized unit testing based on those parameters. Many new test cases can quickly generate by randomized testing that achieve high coverage, and can continue to do so for as long as users wish to run it. In this research the test coverage

Nanostructured zinc oxide (ZnO) has been synthesized via a one step solution based wet chemical method. Zinc acetate dihydrate (Zn (CH3COO)2 · 2H2O) was used as the precursor and its growth conditions were optimized for the formation of nanostructured ZnO. The powder pattern X-ray diffraction data of synthesized ZnO confirm particles of radius of about 20 nm with wurtzite hexagonal phase and preferential growth along (101) plane. Transmission electron microscopic results support the particle size value obtained through X-ray diffraction study. Clusters of nanostructured ZnO in agglomerated form are observed in scanning electron micrographs. The absorption bands observed at 509 cm−1 and 406 cm−1 in infrared spectra are assigned to ∊M-O of the synthesized compound. The absorption spectrum shows a narrow peak near the band edge in the exciton absorption region at about 371 nm and a blue shift is observed with respect to the bulk exciton absorption, 375 nm. Thermo-gravimetric analysis indicates weight loss corresponding to the formation of ZnO. The mechanism for the growth of nanostructured ZnO in solution has also been discussed.

Pure and cadmium (Cd 2+ ) doped zinc oxide (ZnO) were prepared by programmable microcontroller assisted spin coating unit using organometallic precursor. The pure and doped ZnO thin films were deposited on well glass substrate at 1500 rpm under alkaline condition. 400oC sintered films were characterized for their structural, morphological, optical and electrical properties using X-ray diffraction method, scanning electron microscopy, UV-visible absorption method and DC measurements respectively. Hexagonal wurtzite phase with multiple faceted growths was witnessed for pristine film. Without alteration in the phase but dopant induced small variation in the position of prominent peaks were shown by Cd doped ZnO thinfilms. The dopant induced island growth and increasing roughness were clearly unveiled via SEM analysis. Variation in the structure and shape of the optical absorption peak reveal the varying crystallite size in accordance with dopant concentration. The electrical measurements showed that the doping process enhance the conducting property of the films. On comparison 6% Cd doped ZnO films exhibit good conductivity than other films.

The growth in Food industry and Healthcare industry has seen a rapid increase in demands of beverages as well as medicines. Precision while filling these beverage containers is required. Non - precision will not only lead the economic loss in the beverage industry but also a danger to consumer health in healthcare industry. A typical manufacturing facility of this kind will require precision as well as velocity in filling operation,to achieve both manually is tedious task. Also to operate manually in hazardous chemical industries is safety concern to workers. To make automated bottle filling machine to achieve both accuracy and speed in filling,is requirement of the time. This can be achieved by help of PLC programming and PID controller. This paper describe s the application of PLC programming and PID controller in the field of bottle filling operation. https://www.ijiert.org/paper-details?paper_id=140839

Background/Objective: To create a Computer Aided Diagnosis system to detect the abnormalities in the human tissue images by extending the attributes. Methods/Statistical Analysis: An efficient and hybrid classifier using "K-Ratio Super Item set Finding-Nearest Neighborhood Classifier (KRSIF-NNC) Algorithm" is proposed. It classifies the tumor cells in an effective manner by adopting extended attributes from small datasets. The glioblastoma and lung cancer tissue image samples are keyed in to the algorithm which classifies them into four grades. Findings: From the histopathology (tissue) images the pathologists will be able to diagnose the abnormalities in the tissues. Examination and judgments are based on the pathologist's personal experience. The problem is during the manual diagnosis, there is a chance of missing some cancerous cells in the tissue images. This is solved by adopting the proposed classifier which automatically do the diagnostic process and classify it into proper grade. Thus the proposed classifier improves the classification process. Applications/Improvements: Improved classification is required to detect the cancer grades. This hybrid approach has better classification accuracy than other approaches with 4% improvement which is very essential.

Polymerizations of aniline at the reaction temperatures of 25 and 50 °C have been performed in the presence of iron catalyst. The prepared conducting polyaniline at different reaction periods was investigated for physicochemical and electrical properties, through X-ray diffraction (XRD), scanning electron microscopy (SEM), UV–Visible spectroscopy (UV–Vis), Fourier transform infrared spectroscopy (FTIR) and frequency-dependent electrical conductivity measurements, respectively. XRD studies established the improved nanostructured crystalline nature for the polymer prepared at 50 °C. Size of the particles ranging from 10 to 20 nm was calculated for the prepared polyaniline. SEM analysis shows the cauliflower-like morphology for optimized reaction temperature. The study further establishes the attainment of uniform distribution of polyaniline at the reaction temperature of 50 °C. The charge transitions between benzenoid (B-band) and quinonoid (Q-band) bands were witnessed by UV–Vis spectrum analysis. The band gap analysis revealed the narrow band gap direct transition semiconducting nature of the conducting polymer. Quinonoid and phenylene rings were identified through vibrational bands between 1570 and 827 cm−1 via FTIR spectroscopy analysis. The AC conductivity of the sample synthesized at 50 °C showed 1.50 × 10−1 S cm−1. Enhancement in conductivity with increasing temperature represented the improved crystalline nature of the polyaniline prepared at 50 °C.

Manganese doped cadmium sulfide nanomaterials with different Mn concentrations were successfully synthesized using non-aqueous solution method and have been characterized by X-ray diffraction method (XRD), electron microscopic method (HRTEM), UV–visible absorption spectroscopy (UV–Vis), Fourier transform infrared spectroscopy (FT-IR) and vibrating sample magnetometer (VSM) analysis. X-ray diffraction study revealed the cubic zinc blende structure of CdS:Mn as primary phase and cubic structured α-MnS as secondary phase. The nanostructured particles with sizes ranging from 15 to 20 nm were confirmed by morphological characterization (HRTEM). The optical absorption spectra of the materials exhibited varying blue shifts in their characteristic λmax region as a function of Mn in CdS host material. The presence of metal sulfur bonding and weak interaction between the anion (S2−) and cations (Cd2+ and Mn2+) were confirmed by FT-IR spectroscopic data. An appreciable magnetic behavior (super paramagnetic state) as the result of spin moment caused by Mn2+ in the crystal structure of CdS:Mn was identified by VSM.

During legacy application to Enterprise Modernization, where the Web logs are not available and deriving Transaction slicing for the ‘n’ number of applications to forecast the Performance is extremely difficult. This involves proper well defined process flows to derive the characteristics of heterogeneous applications. The performance forecast devised has to be approved and stamped by key stakeholders during the Non Functional requirements (NFR) sign off phase itself in any Enterprise Modernization [1]. This Paper emphasizes on the process flows to derive Transaction slicing with performance forecast for Enterprise Modernization. General Terms Transaction Slicing, Performance Forecast, Enterprise Modernization.

Nickel doped cadmium sulfide (CdS:Ni 2+ ) nanocrystals were synthesized at three different pH values. Nanocrystalline state of nickel doped cadmium sulfide material was established using X-ray diffraction analysis. Peak broadening and peak shifts in the XRD spectra were caused by the replacement of Cd 2+ with Ni 2+ . Particles size (∼62 nm) and the morphology of the synthesized nanoparticles were established through SEM analysis. The TEM analysis further established the presence of nanostate with particles size of 35 nm. The EDS analysis confirmed the existence of Ni in all the three samples. Blue shift in the absorption region and increase in the bandgap to the larger value (3.72 eV) were attributed to the nano dimensional state and incorporation of dopant into the host lattice. Weak metal sulfur interaction was identified from the FT-IR spectroscopy. The room temperature magnetic studies showed that 10% nickel doped CdS at 10 pH, 11.0 pH and 9.0 pH showed weak ferromagnetic and strong ferromagnetic hysteresis. The variations in the magnetic property of the nanomaterials were caused by the weak interaction of Ni 2+ with the host material.

In this investigation, a systematic attempt has been made to understand the interaction between adamantane and benzene using both ab initio and density functional theory methods. C–H...π type of interaction between C–H groups of adamantane and π cloud of benzene is found as the important attraction for complex formation. The study also reveals that the methylene (-CH2) and methine (-CH) groups of adamantane interact with benzene resulting in different geometrical structures. And it is found that the former complex is stronger than the later. The diamondoid structure of adamantane enables it to interact with a maximum of four benzene molecules, each one along the four faces. The stability of the complex increases with increase in the number of benzene molecules. The energy decomposition analysis of adamantane-benzene complexes using DMA approach shows that the origin of the stability primarily arises from the dispersive interaction. The theory of atoms in molecules (AIM) supports the existence of weak interaction between the two systems. The electrostatic topography features provide clues for the mode of interaction of adamantane with benzene.

The hydrogen storage capacity of alkali metal ion decorated boric acid (BA) based bowl, sheet and ball structures have been investigated using B3LYP method employing 6-31+G∗∗ basis set. The maximum gravimetric density has been observed for the bowl shaped clusters. These values for Li+, Na+ and K+ decorated clusters are 8.3, 8.8 and 7.8 wt.%, respectively. The range of the calculated binding energy per H2 molecule (BE/H2) for Li+, Na+ and K+ decorated bowl shaped clusters are 2.57–3.59, 1.88–2.11 and 0.76–1.00 kcal/mol, respectively. The same for the sheet clusters are 3.18–3.73, 1.68–2.40 and 0.73–0.97 kcal/mol, respectively. Similarly, BE/H2 of Na+ decorated ball clusters ranges from 1.88 kcal/mol to 2.62 kcal/mol. It has been shown in earlier studies that the BE/H2 should be in between the physisorption and chemisorption limits for realizing the practical applications of different class of materials. In this context, both BE/H2 and gravimetric density of Na+ decorated clusters indicate that these systems have appropriate properties. Hence Na+ decorated (BA)n structures are suitable for hydrogen storage applications.

Arrhenius plots, which are used to represent the effects of temperature on the rates of chemical and biophysical processes and on various transport phenomena in materials science, may exhibit deviations from linearity. Account of curvature is provided here by a formula which involves a deformation of the exponential function, of the kind recently encountered in treatments of non-extensivity in statistical mechanics. We present here examples on diverse topics – respiration rates of plants, speed of gliding of bacteria, quantum mechanical tunneling in a chemical reaction – illustrating the variety of possible applications and the additional insight that can be gained.

An integrated cloud service model utilising both public and private cloud services to provide a holistic deployment of the enterprise applications is the need of the hour. Traditional existing applications getting modernised to meet the high business demands to serve end customers, by adapting technology enhancements towards big data and cloud to achieve the futuristic Service Level Agreements (SLA).Some efforts have been made to model with respect to cost and its impacts, yet the distinctive need is to get a holistic picture of the overall modernisation characteristics. In this paper, we propose a proactive cost optimisation model along with a proposed algorithm to solve some of the key issues towards service placement during enterprise modernisation. The proposed cost optimised algorithm is applied to different scenarios on multiple clouds with enterprise modernisation characteristics. Experimental results derived shown that the proposed work effectively optimises the service placement on multiple clouds.

The structure and stability of spiro-cyclic water clusters containing up to 32 water molecules have been investigated at different levels of theory. Although there exist minima lower in energy than these spiro-cyclic clusters, calculations at the Hartree-Fock level, density functional theory using B3LYP parametrization and second order Moller-Plesset perturbation theory using 6-31G* and 6-311++G** basis sets show that they are stable in their own right. Vibrational frequency calculations and atoms-inmolecules analysis of the electron density map confirm the robustness of these hydrogen bonded clusters.

Reactions of C -(4-oxo-4 H [1]benzopyran-3-yl)- N -phenyl nitrones ( 7 ) with allenic esters ( 8a – c ) and allenic ketones ( 18a – d ) furnish benzoindolizines ( 9a – k , 19a – d ) in good yields. The formation of benzoindolizines is postulated to involve regioselective addition of 1,3-dipole to C2–C3 π bond of allenic esters/ketones followed by domino transformation of the cycloadducts, which involve an intramolecular aza Diels–Alder reaction in the intermediate C. DFT calculations of various parameters for diene and dienophile components in the proposed intermediate C have revealed that conformational constraints imposed by the alkyl groups (R=Me, Et) favor intramolecular aza-Diels–Alder cycloaddition. An alternative domino route to benzoindolizines ( 9a , d , g ) involving sequential one-pot cycloaddition of azadienes ( 22a – c ) with silyl-enol ether ( 23 ) followed by palladium(0)-catalyzed Heck coupling reaction has also been developed. Both these approaches represent novel domino routes for the synthesis of benzoindolizines.

Novel constrained 1-aroyl-cyclopropane-2,3- cis -dicarboxylic acid bis-[(2-hydroxy-ethyl)-amides] ( 17a–e ) with varied torsional angles have been synthesized in high yield from unactivated esters of 1-aroyl-2,3- cis -diethoxycarbonylcyclopropanes ( 15a–e ) on a catalytic solid support with reduced reaction times by using the monomode-microwave irradiation; 15a–e were obtained by diastereoselective ethoxycarbonylmethylene transfer from a sulfur ylide to ethyl β-aroylacrylates ( 10a – e ). Torsional angles and interatomic distance measurements on the energy minimized structures of the obtained molecules ( 17a – e , DFT, B3LYP/6-31G ∗ level) have established these molecules as valuable γ-turn mimic scaffolds.

The structural motifs responsible for the formation of bowls, balls and sheets of orthoboric acid were pointed out in an earlier publication (Elango et al. J. Phys. Chem. A 2005, 109, 8587). It is shown in the present study that metaboric acid forms similar bowls, balls and sheets, despite the fact that the basic unit for cluster formation is different.

Cardinality guided molecular tailoring approach (CG-MTA) [Ganesh et al. J. Chem. Phys. 2006, 125, 104019] has been effectively employed to perform ab initio calculations for large molecular clusters of boric acid. It is evident from the results that boric acid forms nanotubes, structurally similar to carbon nanotubes, with the help of an extensive hydrogen-bonding (H-bonding) network. Planar rosette-shaped hexamer of boric acid is the smallest repeating unit in such nanotubes. The stability of these tubes increases due to enhancement in the number of H-bonding interactions as the diameter increases. An analysis of molecular electrostatic potential (MESP) of these systems provides interesting features regarding the reactivity of these tubes. It is predicted that due to alternate negative and positive potentials on O and B atoms, respectively, boric acid nanotubes will interact favorably with polar systems such as water and can also form multiwalled tubes.

Thermal and microwave assisted [4+2] cycloadditions of 1,4-diaryl-1-aza-1,3-butadienes with allenic esters lead to cycloadducts, which after a 1,3-H shift afford variedly substituted unsymmetrical 2-alkyl-1,4-diaryl-3-ethoxycarbonyl-1,4-dihydropyridines in high yields. Reactions carried out under microwave irradiation are cleaner and give higher yields with much shortened reaction times. Density functional theory (DFT) at the B3LYP/6-31G* level has been used to calculate geometric features of the reactants, barrier for s-trans to s-cis and reverse isomerization of azadienes (5a-d, 10a-e), dihedral angles between N(1), C(2), C(3), and C(4) atoms of azadienes along with various indices such as chemical hardness (eta), chemical potential (micro), global electrophilicity (omega), and the difference in global electrophilicity (Deltaomega) between the reacting pairs and Fukui functions (f (+) and f(-)). The results revealed that s-trans is the predominant conformation of azadienes at ambient temperature and the barrier for conversion of the s-trans rotamer of 1-azadienes to s-cis may be the major factor influencing the chemoselectivity, i.e., [4+2] verses [2+2] cycloaddition. The regiochemistry of the observed cycloadditions is collated with the obtained local electrophilicity indices (Fukui functions). Transition states for the formation of both [4+2] and [2+2] cycloadducts as located at the PM3 level indicate that the transition state for the formation of [4+2] cycloadducts has lower energy, again supporting the earlier conclusion that preferred formation of [4+2] cycloaaducts at higher temperature may be a consequence of barrier for s-trans to s-cis transformation of 1-azadienes.

We present a systematic density functional theory study of the global and local reactivity patterns of [n]paracyclophanes. Maximum hardness principle (MHP) and minimum electrophilicity principle (MEP) are obeyed in these strained molecules. Linear relationships among strain energy, electrophilicity, aromatic stabilization energy and chemical hardness are established. The Fukui function (FF) values at the carbon atoms of the benzene ring of [n]paracyclophanes are critically analyzed. The presence of weak C-H...π interactions is evident from the AIM topographical analysis.

Mononuclear copper(II) terpyridine complexes, [Cu(ttpy)Cl]Cl (1) and [Cu(itpy)Cl]Cl (2) (ttpy = tolylterpyridine and itpy = imidazolylterpyridine) were synthesized and characterized. The interaction of the complexes with DNA was studied by electronic and CD spectroscopy, viscosity and gel electrophoresis. Absorption titrations, viscosity and CD experiments reveal an intercalative mode of DNA binding for these complexes. The binding constant values for 1 and 2 are (5.6 ± 0.2) × 104 and (1.4 ± 0.2) × 104M–1, respectively, and suggest moderate binding of these complexes to DNA. From computational studies, it was found that the aromatic π cloud is more uniformly distributed in the case of tolylterpyridine (complex 1), which possibly leads to better stacking interactions with the DNA bases and hence a higher binding constant value for complex 1. From the gel electrophoresis experiments, it is inferred that both complex 1 and 2 cleave plasmid DNA in the presence of ascorbic acid and the cleavage efficiency of complex 1 is greater than that of complex 2.(© Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2007)

The fundamental principles of pericyclic reactions are governed by the Woodward-Hoffmann rules, which state that these reactions can only take place if the symmetries of the reactants' molecular orbitals and the products' molecular orbitals are the same. As such, these rules rely on the nodal structure of either the wave function or the frontier molecular orbitals, so it is unclear how these rules can be recovered in the density functional reactivity theory (or "conceptual DFT"), where the basic quantity is the strictly positive electron density. A third, nonsymmetry based approach to predict the outcome of pericyclic reactions is due to Zimmerman which uses the concept of the aromatic transition states: allowed reactions possess aromatic transition states, while forbidden reactions possess antiaromatic transition states. Based on our recent work on cycloadditions, we investigate the initial response of the chemical hardness, a central DFT based reactivity index, along the reaction profiles of a series of electrocyclizations. For a number of cases, we also compute complete initial reaction coordinate (IRC) paths and hardness profiles. We find that the hardness response is always higher for the allowed modes than for the forbidden modes. This suggests that the initial hardness response along the IRC is the key for casting the Woodward-Hoffmann rules into conceptual DFT.