Search results for: Surajit Dhara

Authors: Saheli Mitra, Ramesh Karri, Praveen K. Mylapalli, Arka. B. Dey, Gourav Bhattacharya, Gouriprasanna Roy, Syed M. Kamil, Surajit Dhara, Sunil K. Sinha, Sajal K. Ghosh

Abstract:

The most well-known structures of lyotropic liquid crystalline systems are the two dimensional hexagonal phase of cylindrical micelles with a positive interfacial curvature and the lamellar phase of flat bilayers with zero interfacial curvature. In aqueous solution of surfactants, the concentration dependent phase transitions have been investigated extensively. However, instead of changing the surfactant concentrations, the local curvature of an aggregate can be altered by tuning the electrostatic interactions among the constituent molecules. Intermediate phases with non-uniform interfacial curvature are still unexplored steps to understand the route of phase transition from hexagonal to lamellar. Understanding such structural evolution in lyotropic liquid crystalline systems is important as it decides the complex rheological behavior of the system, which is one of the main interests of the soft matter industry. Sodium dodecyl sulfate (SDS) is an anionic surfactant and can be considered as a unique system to tune the electrostatics by cationic additives. In present study, imidazolium-based ionic liquids (ILs) with different number of carbon atoms in their single hydrocarbon chain were used as the additive in the aqueous solution of SDS. At a fixed concentration of total non-aqueous components (SDS and IL), the molar ratio of these components was changed, which effectively altered the electrostatic interactions between the SDS molecules. As a result, the local curvature is observed to modify, and correspondingly, the structure of the hexagonal liquid crystalline phases are transformed into other phases. Polarizing optical microscopy of SDS and imidazole-based-IL systems have exhibited different textures of the liquid crystalline phases as a function of increasing concentration of the ILs. The small angle synchrotron x-ray diffraction (SAXD) study has indicated the hexagonal phase of direct cylindrical micelles to transform to a rectangular phase at the presence of short (two hydrocarbons) chain IL. However, the hexagonal phase is transformed to a lamellar phase at the presence of long (ten hydrocarbons) chain IL. Interestingly, at the presence of a medium (four hydrocarbons) chain IL, the hexagonal phase is transformed to another hexagonal phase of direct cylindrical micelles through the lamellar phase. To the best of our knowledge, such a phase sequence has not been reported earlier. Even though the small angle x-ray diffraction study has revealed the lattice parameters of these phases to be similar to each other, their rheological behavior has been distinctly different. These rheological studies have shed lights on how these phases differ in their viscoelastic behavior. Finally, the packing parameters, calculated for these phases based on the geometry of the aggregates, have explained the formation of the self-assembled aggregates.

Keywords: lyotropic liquid crystals, polarizing optical microscopy, rheology, surfactants, small angle x-ray diffraction

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Authors: Bader Alruwaili, Surajit Ray

Abstract:

Finite mixtures are a flexible and powerful tool that can be used for univariate and multivariate distributions, and a wide range of research analysis has been conducted based on the multivariate normal mixture and multivariate of a t-mixture. Determining the number of modes is an important activity that, in turn, allows one to determine the number of homogeneous groups in a population. Our work currently being carried out relates to the study of the modality of the skew normal distribution in the univariate and multivariate cases. For the skew normal distribution, the aims are associated with studying the modality of the skew normal distribution and providing the ridgeline, the ridgeline elevation function, the $\Pi$ function, and the curvature function, and this will be conducive to an exploration of the number and location of mode when mixing the two components of skew normal distribution. The subsequent objective is to apply these results to the application of real world data sets, such as flow cytometry data.

Keywords: mode, modality, multivariate skew normal, finite mixture, number of mode

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Authors: Ria Ghosh, Soumendra Singh, Dipanjan Mukherjee, Susmita Mondal, Monojit Das, Uttam Pal, Aniruddha Adhikari, Aman Bhushan, Surajit Bose, Siddharth Sankar Bhattacharyya, Debasish Pal, Tanusri Saha-Dasgupta, Maitree Bhattacharyya, Debasis Bhattacharyya, Asim Kumar Mallick, Ranjan Das, Samir Kumar Pal

Abstract:

Drug delivery to a target without adverse effects is one of the major criteria for clinical use. Herein, we have made an attempt to explore the delivery efficacy of SDS surfactant in a monomer and micellar stage during the delivery of the model drug, Toluidine Blue (TB) from the micellar cavity to DNA. Molecular recognition of pre-micellar SDS encapsulated TB with DNA occurs at a rate constant of k1 ~652 s 1. However, no significant release of encapsulated TB at micellar concentration was observed within the experimental time frame. This originated from the higher binding affinity of TB towards the nano-cavity of SDS at micellar concentration which does not allow the delivery of TB from the nano-cavity of SDS micelles to DNA. Thus, molecular recognition controls the extent of DNA recognition by TB which in turn modulates the rate of delivery of TB from SDS in a concentration-dependent manner.

Keywords: DNA, drug delivery, micelle, pre-micelle, SDS, toluidine blue

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Authors: Surajit Chattopadhyay

Abstract:

Accelerated expansion of the current universe is well-established in the literature. Dark energy and modified gravity are two approaches to account for this accelerated expansion. In the present work, we consider scalar field models of dark energy, namely, tachyon and DBI essence in the framework of chameleon Brans-Dicke cosmology. The equation of state parameter is reconstructed and the subsequent cosmological implications are studied. We examined the stability for the obtained solutions of the crossing of the phantom divide under a quantum correction of massless conformally invariant fields and we have seen that quantum correction could be small when the phantom crossing occurs and the obtained solutions of the phantom crossing could be stable under the quantum correction. In the subsequent phase, we have established a correspondence between the NHDE model and the quintessence, the DBI-essence and the tachyon scalar field models in the framework of chameleon Brans–Dicke cosmology. We reconstruct the potentials and the dynamics for these three scalar field models we have considered. The reconstructed potentials are found to increase with the evolution of the universe and in a very late stage they are observed to decay.

Keywords: dark energy, holographic principle, modified gravity, reconstruction

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Authors: Surajit Chakrabarty, Piyush Chauhan, Subhasis Panda, Sujoy Bhattacharya

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A large proportion of roads in India are not well maintained as per the laid down public safety guidelines leading to loss of direction control and fatal accidents. We propose a technique to detect speed breakers and potholes using mobile sensor data captured from multiple vehicles and provide a profile of the road. This would, in turn, help in monitoring roads and revolutionize digital maps. Incorporating randomness in the model formulation for detection of speed breakers and potholes is crucial due to substantial heterogeneity observed in data obtained using a mobile application from multiple vehicles driven by different drivers. This is accomplished with Hidden Markov Models, whose hidden state sequence is found for each time step given the observables sequence, and are then fed as input to LSTM network with peephole connections. A precision score of 0.96 and 0.63 is obtained for classifying bumps and potholes, respectively, a significant improvement from the machine learning based models. Further visualization of bumps/potholes is done by converting time series to images using Markov Transition Fields where a significant demarcation among bump/potholes is observed.

Keywords: deep learning, hidden Markov model, pothole, speed breaker

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Authors: Surajit Bhattacharya, Daniel Veltri, Atit A. Patel, Daniel N. Cox

Abstract:

miRNAs have emerged as key post-transcriptional regulators of gene expression, however identification of biologically-relevant target genes for this epigenetic regulatory mechanism remains a significant challenge. To address this knowledge gap, we have developed a novel tool in R, Intra-miR-ExploreR, that facilitates integrated discovery of miRNA targets by incorporating target databases and novel target prediction algorithms, using statistical methods including Pearson and Distance Correlation on microarray data, to arrive at high confidence intragenic miRNA target predictions. We have explored the efficacy of this tool using Drosophila melanogaster as a model organism for bioinformatics analyses and functional validation. A number of putative targets were obtained which were also validated using qRT-PCR analysis. Additional features of the tool include downloadable text files containing GO analysis from DAVID and Pubmed links of literature related to gene sets. Moreover, we are constructing interaction maps of intragenic miRNAs, using both micro array and RNA-seq data, focusing on neural tissues to uncover regulatory codes via which these molecules regulate gene expression to direct cellular development.

Keywords: miRNA, miRNA:mRNA target prediction, statistical methods, miRNA:mRNA interaction network

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Authors: Sandip Sadhukhan, Arpita Sarkar, Debprasad Sinha, Goutam Kumar Ghorai, Gautam Sarkar, Ashis K. Dhara

Abstract:

Accurate segmentation of the optic disc is very important for computer-aided diagnosis of several ocular diseases such as glaucoma, diabetic retinopathy, and hypertensive retinopathy. The paper presents an accurate and fast optic disc detection and segmentation method using an attention based fully convolutional network. The network is trained from scratch using the fundus images of extended MESSIDOR database and the trained model is used for segmentation of optic disc. The false positives are removed based on morphological operation and shape features. The result is evaluated using three-fold cross-validation on six public fundus image databases such as DIARETDB0, DIARETDB1, DRIVE, AV-INSPIRE, CHASE DB1 and MESSIDOR. The attention based fully convolutional network is robust and effective for detection and segmentation of optic disc in the images affected by diabetic retinopathy and it outperforms existing techniques.

Keywords: attention-based fully convolutional network, optic disc detection and segmentation, retinal fundus image, screening of ocular diseases

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Authors: Bhairi Lakshminarayana, Surajit Sarker, Ch. Subrahmanyam

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The present study reports the development of noble metal free nano catalysts for low-temperature CO oxidation and water gas shift reaction. Mn-substituted CeO2 solid solution catalysts were synthesized by co-precipitation, combustion and hydrothermal methods. The formation of solid solution was confirmed by XRD with Rietveld refinement and the percentage of carbon and nitrogen doping was ensured by CHNS analyzer. Raman spectroscopic confirmed the oxygen vacancies. The surface area, pore volume and pore size distribution confirmed by N2 physisorption analysis, whereas, UV-visible diffuse reflectance spectroscopy and XPS data confirmed the oxidation state of the Mn ion. The particle size and morphology (spherical shape) of the material was confirmed using FESEM and HRTEM analysis. Ce0.8Mn0.2O2-δ was calcined at 400 °C, 600 °C and 800 °C. Raman spectroscopy confirmed that the catalyst calcined at 400 °C has the best redox properties. The activity of the designed catalysts for CO oxidation (0.2 vol%), carried out with GHSV of 21,000 h-1 and it has been observed that co-precipitation favored the best active catalyst towards CO oxidation and water gas shift reaction, due to the high surface area, improved reducibility, oxygen mobility and highest quantity of surface oxygen species. The activation energy of low temperature CO oxidation on Ce0.8Mn0.2O2- δ (combustion) was 5.5 kcal.K-1.mole-1. The designed catalysts were tested for water gas shift reaction. The present study demonstrates that Mn ion substituted ceria at 400 °C calcination temperature prepared by co-precipitation method promise to revive a green sustainable energy production approach.

Keywords: Ce0.8Mn0.2O2-ð, CO oxidation, physicochemical characterization, water gas shift reaction (WGS)

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Authors: Salihah Alghamdi, Surajit Ray

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Space-time data can be observed over irregularly shaped manifolds, which might have complex boundaries or interior gaps. Most of the existing methods do not consider the shape of the data, and as a result, it is difficult to model irregularly shaped data accommodating the complex domain. We used a method that can deal with space-time data that are distributed over non-planner shaped regions. The method is based on partial differential equations and finite element analysis. The model can be estimated using a penalized least squares approach with a regularization term that controls the over-fitting. The model is regularized using two roughness penalties, which consider the spatial and temporal regularities separately. The integrated square of the second derivative of the basis function is used as temporal penalty. While the spatial penalty consists of the integrated square of Laplace operator, which is integrated exclusively over the domain of interest that is determined using finite element technique. In this paper, we applied a spatio-temporal regression model with partial differential equations regularization (ST-PDE) approach to analyze a remote sensing data measuring the greenness of vegetation, measure by an index called enhanced vegetation index (EVI). The EVI data consist of measurements that take values between -1 and 1 reflecting the level of greenness of some region over a period of time. We applied (ST-PDE) approach to irregular shaped region of the EVI data. The approach efficiently accommodates the irregular shaped regions taking into account the complex boundaries rather than smoothing across the boundaries. Furthermore, the approach succeeds in capturing the temporal variation in the data.

Keywords: irregularly shaped domain, partial differential equations, finite element analysis, complex boundray

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Authors: Anurag Kumar Pandey, Tapan Kumar Nath, Santanu Dhara

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Polluted water by industrial effluents or dyes has become a major global concern, particularly in developing countries. Such environmental contaminants constitute a serious threat to biodiversity, ecosystems, and human health worldwide; thus, their treatment is critical. The usage of nanoparticles has been discovered to be a potential water treatment method with high efficiency, cheap manufacturing costs, and green synthesis. Carbon dots have attracted the interest of researchers due to their unique properties, such as high water solubility, ease of production, great electron-donating ability, and low toxicity. In this context, we synthesized iodine-doped clove buds-derived carbon dots (I-CCDs) for the Fenton-like degradation of environmental contaminants in water (such as methylene blue (MB) and rhodamine-B (Rh-B) dye). The formation of I-CCDs has been confirmed using various spectroscopy techniques. I-CCDs have demonstrated remarkable optical, cytocompatibility, and antibacterial capabilities. The C-dots that were synthesized were found to be an effective catalyst for the reduction of MB and Rh-B utilizing NaBH4 as a reducing agent. UV-visible spectroscopy was used to construct a detailed pathway for dye reduction step by step. As-prepared I-CCDs have the potential to be a promising solution for wastewater purification and treatment systems.

Keywords: iodine-doped carbon dots, wastewater treatment and purification, environmental friendly, antibacterial

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Authors: Mrinmoy Dhara, Vivek K. Sengar, Shovan L. Chattoraj, Soumiya Bhattacharjee

Abstract:

Remote sensing techniques have emerged as an asset for various geological studies. Satellite images obtained by different sensors contain plenty of information related to the terrain. Digital image processing further helps in customized ways for the prospecting of minerals. In this study, an attempt has been made to map the hydrothermally altered zones using multispectral and hyperspectral datasets of South East Rajasthan. Advanced Space-borne Thermal Emission and Reflection Radiometer (ASTER) and Hyperion (Level1R) dataset have been processed to generate different Band Ratio Composites (BRCs). For this study, ASTER derived BRCs were generated to delineate the alteration zones, gossans, abundant clays and host rocks. ASTER and Hyperion images were further processed to extract mineral end members and classified mineral maps have been produced using Spectral Angle Mapper (SAM) method. Results were validated with the geological map of the area which shows positive agreement with the image processing outputs. Thus, this study concludes that the band ratios and image processing in combination play significant role in demarcation of alteration zones which may provide pathfinders for mineral prospecting studies.

Keywords: ASTER, hyperion, band ratios, alteration zones, SAM

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Authors: Dhara Shah, Chandrakant Shah

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As everyone knows, fly ash is a residual material we get upon energy production using coal. It has found numerous advantages for use in the concrete industry like improved workability, increased ultimate strength, reduced bleeding, reduced permeability, better finish and reduced heat of hydration. Types of fly ash depend on the type of coal and the coal combustion process. It is a pozzolanic material and has mainly two classes, F and C, based on the chemical composition. The fly ash used for this experimental work contains significant amount of lime and would be categorized as type F fly ash. Generally all types of fly ash have particle size less than 0.075mm. The fineness and lime content of fly ash are very important as they will affect the air content and water demand of the concrete, thereby affecting the durability and strength of the concrete. The present work has been done to optimize the use of fly ash to produce concrete with improved results and added benefits. A series of tests are carried out, analyzed and compared with concrete manufactured using only Portland cement as a binder. The present study is carried out for concrete mix with replacement of cement with different proportions of fly ash. Two concrete mixes M25 and M30 were studied with six replacements of cement with fly ash i.e. 40%, 45%, 50%, 55%, 60% and 65% for 7-day, 14-day, 28-day, 56-day and 90-day. Study focused on compressive strength, split tensile strength, modulus of elasticity and modulus of rupture of concrete. Study clearly revealed that cement replacement by any proportion of fly ash failed to achieve early strength. Replacement of 40% and 45% succeeded in achieving required flexural strength for M25 and M30 grade of concrete.

Keywords: processed fly ash, engineering properties of concrete, pozzolanic, lime content

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Authors: Dhara Adhnandya Kumara, Novrizal Novrizal

Abstract:

Hot Dry Rock (HDR) is one of geothermal energy which is abundant in many provinces in Indonesia. Heat exploitation from HDR would need a method which injects fluid to subsurface to crack the rock and sweep the heat. Water is commonly used as the working fluid but known to be less effective in some ways. The new research found out that Supercritical CO2 (SCCO2) can be used to replace water as the working fluid. By studying heat transfer efficiency, pumping power, and characteristics of the returning fluid, we might decide how effective SCCO2 to replace water as working fluid. The method used to study those parameters quantitatively could be obtained from pre-existing researches which observe the returning fluids from the same reservoir with same pumping power. The result shows that SCCO2 works better than water. For cold and hot SCCO2 has lower density difference than water, this results in higher buoyancy in the system that allows the fluid to circulate with lower pumping power. Besides, lower viscosity of SCCO2 impacts in higher flow rate in circulation. The interaction between SCCO2 and minerals in reservoir could induce dehydration of the minerals and enhancement of rock porosity and permeability. While the dissolution and transportation of minerals by SCCO2 are unlikely to occur because of the nature of SCCO2 as poor solvent, and this will reduce the mineral scaling in the system. Under those conditions, using SCCO2 as working fluid for HDR extraction would give great advantages to advance geothermal energy in Indonesia.

Keywords: geothermal, supercritical CO2, injection fluid, hot dry rock

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Authors: Surajit Das Barman, Rakibuzzaman Shah, Apurv Kumar

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Bushfire is known as one of the ascendant factors to create pyrocumulus thundercloud that causes the ignition of new fires by pyrocumulonimbus (pyroCb) lightning strikes and creates major losses of lives and property worldwide. A conceptual model-based risk planning would be beneficial to predict the lightning striking zones on the surface of the earth underneath the pyroCb thundercloud. PyroCb thundercloud can generate both positive cloud-to-ground (+CG) and negative cloud-to-ground (-CG) lightning in which +CG tends to ignite more bushfires and cause massive damage to nature and infrastructure. In this paper, a simple line charge structured thundercloud model is constructed in 2-D coordinates using the method of image charge to predict the probable +CG lightning striking zones on the earth’s surface for two conceptual thundercloud charge configurations: titled dipole and conventional tripole structure with excessive lower positive charge regions that lead to producing +CG lightning. The electric potential and surface charge density along the earth’s surface for both structures via continuously adjusting the position and the charge density of their charge regions is investigated. Simulation results for tilted dipole structure confirm the down-shear extension of the upper positive charge region in the direction of the cloud’s forward flank by 4 to 8 km, resulting in negative surface density, and would expect +CG lightning to strike within 7.8 km to 20 km around the earth periphery in the direction of the cloud’s forward flank. On the other hand, the conceptual tripole charge structure with enhanced lower positive charge region develops negative surface charge density on the earth’s surface in the range |x| < 6.5 km beneath the thundercloud and highly favors producing +CG lightning strikes.

Keywords: pyrocumulonimbus, cloud-to-ground lightning, charge structure, surface charge density, forward flank

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Authors: Soumiya Bhattacharjee, P. K. Champati Ray, Shovan L. Chattoraj, Mrinmoy Dhara

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The entire Himalayan range is globally renowned for rainfall-induced landslides. The prime focus of the study is to determine rainfall based threshold for initiation of landslides that can be used as an important component of an early warning system for alerting stake holders. This research deals with temporal dimension of slope failures due to extreme rainfall events along the National Highway-58 from Karanprayag to Badrinath in the Garhwal Himalaya, India. Post processed 3-hourly rainfall intensity data and its corresponding duration from daily rainfall data available from Tropical Rainfall Measuring Mission (TRMM) were used as the prime source of rainfall data. Landslide event records from Border Road Organization (BRO) and some ancillary landslide inventory data for 2013 and 2014 have been used to determine Intensity Duration (ID) based rainfall threshold. The derived governing threshold equation, I= 4.738D^-0.025, has been considered for prediction of landslides of the study region. This equation was validated with an accuracy of 70% landslides during August and September 2014. The derived equation was considered for further prediction of landslides of the study region. From the obtained results and validation, it can be inferred that this equation can be used for initiation of landslides in the study area to work as a part of an early warning system. Results can significantly improve with ground based rainfall estimates and better database on landslide records. Thus, the study has demonstrated a very low cost method to get first-hand information on possibility of impending landslide in any region, thereby providing alert and better preparedness for landslide disaster mitigation.

Keywords: landslide, intensity-duration, rainfall threshold, TRMM, slope, inventory, early warning system

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Authors: Dhara Shah, Chandrakant Shah

Abstract:

Construction industry utilizes plenty of water in the name of curing. Looking at the present scenario, the days are not so far when all construction industries will have to switch over to an alternative-self curing system, not only to save water for sustainable development of the environment but also to promote indoor and outdoor construction activities even in water scarce areas. At the same time, curing is essential for the development of proper strength and durability. IS 456-2000 recommends a curing period of 7 days for ordinary Portland cement concrete, and 10 to 14 days for concrete prepared using mineral admixtures or blended cements. But, being the last act in the concreting operations, it is often neglected or not fully done. Consequently, the quality of hardened concrete suffers, more so, if the freshly laid concrete gets exposed to the environmental conditions of low humidity, high wind velocity and high ambient temperature. To avoid the adverse effects of neglected or insufficient curing, which is considered a universal phenomenon, concrete technologist and research scientists have come up with curing compounds. Concrete is said to be self-cured, if it is able to retain its water content to perform chemical reaction for the development of its strength. Curing compounds are liquids which are either incorporated in concrete or sprayed directly onto concrete surfaces and which then dry to form a relatively impermeable membrane that retards the loss of moisture from the concrete. They are an efficient and cost-effective means of curing concrete and may be applied to freshly placed concrete or that which has been partially cured by some other means. However, they may affect the bond between concrete and subsequent surface treatments. Special care in the choice of a suitable compound needs to be exercised in such circumstances. Curing compounds are generally formulated from wax emulsions, chlorinated rubbers, synthetic and natural resins, and from PVA emulsions. Their effectiveness varies quite widely, depending on the material and strength of the emulsion.

Keywords: curing methods, self-curing compound, compressive strength, modulus of elasticity, durability

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Authors: Prakash Chandra Dhara, Rupa Maity, Mousumi Chatterjee

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Crowbars are used for the gardening purpose. The same tools are used by both male and female gardeners. The existing crowbars are suitable for the female gardeners. The present study was aimed to design a crowbar, which was required to use by the women for the gardening purpose, from the viewpoints of ergonomics. The study was carried out on 50 women in different villages of Howrah districts in West Bengal state. Different models of existing crowbars which were commonly used by the women were collected and evaluated by examining their shape and size. The problems of using existing crowbar were assessed by direct observation during its operation. The musculoskeletal disorder of the subjects for using the crowbar was evaluated by modified Nordic questionnaire method. The anthropometric dimensions, especially hand dimension, of the subjects were taken in standardized static conditions. Considering the problems of using the existing crowbars some design concepts were developed and accordingly three prototypes models (P1, P2, P3) of crowbar were prepared for designing of a modified crowbar for women. Psychophysical analysis of those prototypes was made by paired comparison tests. In the above test subjective preference for different characteristics of the crowbar, e.g., length, weight, length and breadth of the blade, handle diameter, position of the handle, were determined. From the results of the paired comparison test and percentile values of hand dimensions, a modified design of crowbar was suggested. The prototype model P1 possessed more preferred characteristics of the tool than that of other prototype models. In the final design, the weight of the tool and length of the blade was reduced from that of the existing crowbar. Other dimensions were also changed. Two handles were suggested in the redesigned tool for better gripping and operation. The modified crowbar was evaluated by studying the body joint angles, viz., wrist, shoulder and elbow, for assessing the suitability of the design. It was concluded that the redesigned crowbar was suitable for women’s use.

Keywords: body dimension, crowbar, ergo-design, women, hand anthropometry

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Authors: Simran Baweja, Bhavika Kalal, Surajit Maity

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Photoinduced tautomerization reactions have been the centre of attention among the scientific community over the past several decades because of their significance in various biological systems. 7-azaindole (7AI) is considered a model system for DNA base pairing and to understand the role of such tautomerization reactions in mutations. To the best of our knowledge, extensive studies have been carried out on 7-azaindole and its solvent clusters exhibiting proton/ hydrogen transfer in both solution as well as gas phases. Derivatives of the above molecule, like 2,7- and 2,6-diazaindoles are proposed to have even better photophysical properties due to the presence of -aza group on the 2nd position. However, there are studies in the solution phase that suggest the relevance of these molecules, but there are no experimental studies reported in the gas phase yet. In our current investigation, we present the first gas phase spectroscopic data of 2,7-diazaindole (2,7-DAI) and its solvent cluster (2,7-DAI-H2O). In this, we have employed state-of-the-art laser spectroscopic methods such as fluorescence excitation (LIF), dispersed fluorescence (DF), resonant two-photon ionization-time of flight mass spectrometry (2C-R2PI), photoionization efficiency spectroscopy (PIE), IR-UV double resonance spectroscopy, i.e., fluorescence-dip infrared spectroscopy (FDIR) and resonant ion-dip infrared spectroscopy (IDIR) to understand the electronic structure of the molecule. The origin band corresponding to the S1 ← S0 transition of the bare 2,7-DAI is found to be positioned at 33910 cm-1, whereas the origin band corresponding to S1 ← S0 transition of the 2,7-DAI-H2O is positioned at 33074 cm-1. The red-shifted transition in the case of solvent cluster suggests the enhanced feasibility of excited state hydrogen/ proton transfer. The ionization potential for the 2,7-DAI molecule is found to be 8.92 eV which is significantly higher than the previously reported 7AI (8.11 eV) molecule, making it a comparatively complex molecule to study. The ionization potential is reduced by 0.14 eV in the case of 2,7-DAI-H2O (8.78 eV) cluster compared to that of 2,7-DAI. Moreover, on comparison with the available literature values of 7AI, we found the origin band of 2,7-DAI and 2,7-DAI-H2O to be red-shifted by -729 and -280 cm-1 respectively. The ground and excited state N-H stretching frequencies of the 27DAI molecule were determined using fluorescence-dip infrared spectra (FDIR) and resonant ion dip infrared spectroscopy (IDIR), obtained at 3523 and 3467 cm-1, respectively. The lower value of vNH in the electronically excited state of 27DAI implies the higher acidity of the group compared to the ground state. Moreover, we have done extensive computational analysis, which suggests that the energy barrier in the excited state reduces significantly as we increase the number of catalytic solvent molecules (S= H2O, NH3) as well as the polarity of solvent molecules. We found that the ammonia molecule is a better candidate for hydrogen transfer compared to water because of its higher gas-phase basicity. Further studies are underway to understand the excited state dynamics and photochemistry of such N-rich chromophores.

Keywords: excited state hydrogen transfer, supersonic expansion, gas phase spectroscopy, IR-UV double resonance spectroscopy, laser induced fluorescence, photoionization efficiency spectroscopy

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Authors: Simran Baweja, Bhavika Kalal, Surajit Maity

Abstract:

Photoinduced tautomerization reactions have been the centre of attention among scientific community over past several decades because of their significance in various biological systems. 7-azaindole (7AI) is considered as a model system for DNA base pairing and to understand the role of such tautomerization reactions in mutations. To the best of our knowledge, extensive studies have been carried on 7-azaindole and its solvent clusters exhibiting proton/ hydrogen transfer in both solution as well as gas phase. Derivatives of above molecule, like 2,7- and 2,6-diazaindoles are proposed to have even better photophysical properties due to the presence of -aza group on the 2nd position. However, there are a few studies in the solution phase which suggest the relevance of these molecules, but there are no experimental studies reported in the gas phase yet. In our current investigation, we present the first gas phase spectroscopic data of 2,7-diazaindole (2,7-DAI) and its solvent cluster (2,7-DAI-H2O). In this, we have employed state-of-the-art laser spectroscopic methods such as fluorescence excitation (LIF), dispersed fluorescence (DF), resonant two-photon ionization time of flight mass spectrometry (2C-R2PI), photoionization efficiency spectroscopy (PIE), IR-UV double resonance spectroscopy i.e. fluorescence-dip infrared spectroscopy (FDIR) and resonant ion-dip infrared spectroscopy (IDIR) to understand the electronic structure of the molecule. The origin band corresponding to S1 ← S0 transition of the bare 2,7-DAI is found to be positioned at 33910 cm-1 whereas the origin band corresponding to S1 ← S0 transition of the 2,7-DAI-H2O is positioned at 33074 cm-1. The red shifted transition in case of solvent cluster suggests the enhanced feasibility of excited state hydrogen/ proton transfer. The ionization potential for the 2,7-DAI molecule is found to be 8.92 eV, which is significantly higher that the previously reported 7AI (8.11 eV) molecule, making it a comparatively complex molecule to study. The ionization potential is reduced by 0.14 eV in case of 2,7-DAI-H2O (8.78 eV) cluster compared to that of 2,7-DAI. Moreover, on comparison with the available literature values of 7AI, we found the origin band of 2,7-DAI and 2,7-DAI-H2O to be red shifted by -729 and -280 cm-1 respectively. The ground and excited state N-H stretching frequencies of the 27DAI molecule were determined using fluorescence-dip infrared spectra (FDIR) and resonant ion dip infrared spectroscopy (IDIR), obtained at 3523 and 3467 cm-1, respectively. The lower value of vNH in the electronic excited state of 27DAI implies the higher acidity of the group compared to the ground state. Moreover, we have done extensive computational analysis, which suggests that the energy barrier in excited state reduces significantly as we increase the number of catalytic solvent molecules (S= H2O, NH3) as well as the polarity of solvent molecules. We found that the ammonia molecule is a better candidate for hydrogen transfer compared to water because of its higher gas-phase basicity. Further studies are underway to understand the excited state dynamics and photochemistry of such N-rich chromophores.

Keywords: photoinduced tautomerization reactions, gas phse spectroscopy, ), IR-UV double resonance spectroscopy, resonant two-photon ionization time of flight mass spectrometry (2C-R2PI)

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Authors: Goutam Kumar Ghorai, Sandip Sadhukhan, Arpita Sarkar, Debprasad Sinha, G. Sarkar, Ashis K. Dhara

Abstract:

Diabetes mellitus is one of the most common chronic diseases in all countries and continues to increase in numbers significantly. Diabetic retinopathy (DR) is damage to the retina that occurs with long-term diabetes. DR is a major cause of blindness in the Indian population. Therefore, its early diagnosis is of utmost importance towards preventing progression towards imminent irreversible loss of vision, particularly in the huge population across rural India. The barriers to eye examination of all diabetic patients are socioeconomic factors, lack of referrals, poor access to the healthcare system, lack of knowledge, insufficient number of ophthalmologists, and lack of networking between physicians, diabetologists and ophthalmologists. A few diabetic patients often visit a healthcare facility for their general checkup, but their eye condition remains largely undetected until the patient is symptomatic. This work aims to focus on the design and development of a fully automated intelligent decision system for screening retinal fundus images towards detection of the pathophysiology caused by microaneurysm in the early stage of the diseases. Automated detection of microaneurysm is a challenging problem due to the variation in color and the variation introduced by the field of view, inhomogeneous illumination, and pathological abnormalities. We have developed aconvolutional neural network for efficient detection of microaneurysm. A loss function is also developed to handle severe class imbalance due to very small size of microaneurysms compared to background. The network is able to locate the salient region containing microaneurysms in case of noisy images captured by non-mydriatic cameras. The ground truth of microaneurysms is created by expert ophthalmologists for MESSIDOR database as well as private database, collected from Indian patients. The network is trained from scratch using the fundus images of MESSIDOR database. The proposed method is evaluated on DIARETDB1 and the private database. The method is successful in detection of microaneurysms for dilated and non-dilated types of fundus images acquired from different medical centres. The proposed algorithm could be used for development of AI based affordable and accessible system, to provide service at grass root-level primary healthcare units spread across the country to cater to the need of the rural people unaware of the severe impact of DR.

Keywords: retinal fundus image, deep convolutional neural network, early detection of microaneurysms, screening of diabetic retinopathy

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Authors: Pallab Datta, Jyotirmoy Chatterjee, Santanu Dhara

Abstract:

Over the past few years, phosphorous containing polymers have received widespread attention for applications such as high performance optical fibers, flame retardant materials, drug delivery and tissue engineering. Being pentavalent, phosphorous can exist in different chemical environments in these polymers which increase their versatility. In human biochemistry, phosphorous based compounds exert their functions both in soluble and insoluble form occurring as inorganic or as organophosphorous compounds. Specifically in case of biomacromolecules, phosphates are critical for functions of DNA, ATP, phosphoproteins, phospholipids, phosphoglycans and several coenzymes. Inspired by the role of phosphorous in functional biomacromolecules, design and synthesis of biomimetic materials are thus carried out by several authors to study macromolecular function or as substitutes in clinical tissue regeneration conditions. In addition, many regulatory signals of the body are controlled by phoshphorylation of key proteins present either in form of growth factors or matrix-bound scaffold proteins. This inspires works on synthesis of phospho-peptidomimetic amino acids for understanding key signaling pathways and this is extended to obtain molecules with potentially useful biological properties. Apart from above applications, phosphate groups bound to polymer backbones have also been demonstrated to improve function of osteoblast cells and augment performance of bone grafts. Despite the advantages of phosphate grafting, however, there is limited understanding on effect of degree of phosphorylation on macromolecular physicochemical and/or biological properties. Such investigations are necessary to effectively translate knowledge of macromolecular biochemistry into relevant clinical products since they directly influence processability of these polymers into suitable scaffold structures and control subsequent biological response. Amongst various techniques for fabrication of biomimetic scaffolds, nanofibrous scaffolds fabricated by electrospinning technique offer some special advantages in resembling the attributes of natural extracellular matrix. Understanding changes in physico-chemical properties of polymers as function of phosphorylation is therefore going to be crucial in development of nanofiber scaffolds based on phosphorylated polymers. The aim of the present work is to investigate the effect of phosphorous grafting on the electrospinning behavior of polymers with aim to obtain biomaterials for bone regeneration applications. For this purpose, phosphorylated derivatives of two polymers of widely different electrospinning behaviors were selected as starting materials. Poly(vinyl alcohol) is a conveniently electrospinnable polymer at different conditions and concentrations. On the other hand, electrospinning of chitosan backbone based polymers have been viewed as a critical challenge. The phosphorylated derivatives of these polymers were synthesized, characterized and electrospinning behavior of various solutions containing these derivatives was compared with electrospinning of pure poly (vinyl alcohol). In PVA, phosphorylation adversely impacted electrospinnability while in NMPC, higher phosphate content widened concentration range for nanofiber formation. Culture of MG-63 cells on electrospun nanofibers, revealed that degree of phosphate modification of a polymer significantly improves cell adhesion or osteoblast function of cultured cells. It is concluded that improvement of cell response parameters of nanofiber scaffolds can be attained as a function of controlled degree of phosphate grafting in polymeric biomaterials with implications for bone tissue engineering applications.

Keywords: bone regeneration, chitosan, electrospinning, phosphorylation

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