Search results for: Nabamita Nath

Authors: Virendra Nath, Vipin Kumar

Abstract:

Background: TypeII Diabetes mellitus is a foremost health problem worldwide, predisposing to increased mortality and morbidity. Undesirable effects of the current medications have prompted the researcher to develop more potential drug(s) against the disease. The peroxisome proliferator-activated receptors (PPARs) are members of the nuclear receptors family and take part in a vital role in the regulation of metabolic equilibrium. They can induce or repress genes associated with adipogenesis, lipid, and glucose metabolism. Aims: Investigation of PPARα/γ agonistic hits were screened by hierarchical virtual screening followed by molecular dynamics simulation and knowledge-based structure-activity relation (SAR) analysis using approved PPAR α/γ dual agonist. Methods: The PPARα/γ agonistic activity of compounds was searched by using Maestro through structure-based virtual screening and molecular dynamics (MD) simulation application. Virtual screening of nuclear-receptor ligands was done, and the binding modes with protein-ligand interactions of newer entity(s) were investigated. Further, binding energy prediction, Stability studies using molecular dynamics (MD) simulation of PPARα and γ complex was performed with the most promising hit along with the structural comparative analysis of approved PPARα/γ agonists with screened hit was done for knowledge-based SAR. Results and Discussion: The silicone chip-based approach recognized the most capable nine hits and had better predictive binding energy as compared to the reference drug compound (Tesaglitazar). In this study, the key amino acid residues of binding pockets of both targets PPARα/γ were acknowledged as essential and were found to be associated in the key interactions with the most potential dual hit (ChemDiv-3269-0443). Stability studies using molecular dynamics (MD) simulation of PPARα and γ complex was performed with the most promising hit and found root mean square deviation (RMSD) stabile around 2Å and 2.1Å, respectively. Frequency distribution data also revealed that the key residues of both proteins showed maximum contacts with a potent hit during the MD simulation of 20 nanoseconds (ns). The knowledge-based SAR studies of PPARα/γ agonists were studied using 2D structures of approved drugs like aleglitazar, tesaglitazar, etc. for successful designing and synthesis of compounds PPARγ agonistic candidates with anti-hyperlipidimic potential.

Keywords: computational, diabetes, PPAR, simulation

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Authors: Oindrila Nath, S. Sridharan

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Long-term (2002-2012) temperature and ozone measurements by Sounding of Atmosphere by Broadband Emission Radiometry (SABER) instrument onboard Thermosphere, Ionosphere, Mesosphere Energetics and Dynamics (TIMED) satellite zonally averaged over 10°N-15°N are used to study their long-term changes and their responses to solar cycle, quasi-biennial oscillation and El Nino Southern Oscillation. The region is selected to provide more accurate long-term trends and variabilities, which were not possible earlier with lidar measurements over Gadanki (13.5°N, 79.2°E), which are limited to cloud-free nights, whereas continuous data sets of SABER temperature and ozone are available. Regression analysis of temperature shows a cooling trend of 0.5K/decade in the stratosphere and that of 3K/decade in the mesosphere. Ozone shows a statistically significant decreasing trend of 1.3 ppmv per decade in the mesosphere although there is a small positive trend in stratosphere at 25 km. Other than this no significant ozone trend is observed in stratosphere. Negative ozone-QBO response (0.02ppmv/QBO), positive ozone-solar cycle (0.91ppmv/100SFU) and negative response to ENSO (0.51ppmv/SOI) have been found more in mesosphere whereas positive ozone response to ENSO (0.23ppmv/SOI) is pronounced in stratosphere (20-30 km). The temperature response to solar cycle is more positive (3.74K/100SFU) in the upper mesosphere and its response to ENSO is negative around 80 km and positive around 90-100 km and its response to QBO is insignificant at most of the heights. Composite monthly mean of ozone volume mixing ratio shows maximum values during pre-monsoon and post-monsoon season in middle stratosphere (25-30 km) and in upper mesosphere (85-95 km) around 10 ppmv. Composite monthly mean of temperature shows semi-annual variation with large values (~250-260 K) in equinox months and less values in solstice months in upper stratosphere and lower mesosphere (40-55 km) whereas the SAO becomes weaker above 55 km. The semi-annual variation again appears at 80-90 km, with large values in spring equinox and winter months. In the upper mesosphere (90-100 km), less temperature (~170-190 K) prevails in all the months except during September, when the temperature is slightly more. The height profiles of amplitudes of semi-annual and annual oscillations in ozone show maximum values of 6 ppmv and 2.5 ppmv respectively in upper mesosphere (80-100 km), whereas SAO and AO in temperature show maximum values of 5.8 K and 4.6 K in lower and middle mesosphere around 60-85 km. The phase profiles of both SAO and AO show downward progressions. These results are being compared with long-term lidar temperature measurements over Gadanki (13.5°N, 79.2°E) and the results obtained will be presented during the meeting.

Keywords: trends, QBO, solar cycle, ENSO, ozone, temperature

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Authors: Najibullah M, Soumendra Nath Kuiry

Abstract:

Dams and reservoirs are perceived for their estimable alms to irrigation, water supply, flood control, electricity generation, etc. which civilize the prosperity and wealth of society across the world. Meantime the dam breach could cause devastating flood that can threat to the human lives and properties. Failures of large dams remain fortunately very seldom events. Nevertheless, a number of occurrences have been recorded in the world, corresponding in an average to one to two failures worldwide every year. Some of those accidents have caused catastrophic consequences. So it is decisive to predict the dam break flow for emergency planning and preparedness, as it poses high risk to life and property. To mitigate the adverse impact of dam break, modeling is necessary to gain a good understanding of the temporal and spatial evolution of the dam-break floods. This study will mainly deal with one-dimensional (1D) dam break modeling. Less commonly used in the hydraulic research community, another possible option for modeling the rapidly varied dam-break flows is the extended Boussinesq equations (BEs), which can describe the dynamics of short waves with a reasonable accuracy. Unlike the Shallow Water Equations (SWEs), the BEs taken into account the wave dispersion and non-hydrostatic pressure distribution. To capture the dam-break oscillations accurately it is very much needed of at least fourth-order accurate numerical scheme to discretize the third-order dispersion terms present in the extended BEs. The scope of this work is therefore to develop an 1D fourth-order accurate in both space and time Boussinesq model for dam-break flow analysis by using finite-volume / finite difference scheme. The spatial discretization of the flux and dispersion terms achieved through a combination of finite-volume and finite difference approximations. The flux term, was solved using a finite-volume discretization whereas the bed source and dispersion term, were discretized using centered finite-difference scheme. Time integration achieved in two stages, namely the third-order Adams Basforth predictor stage and the fourth-order Adams Moulton corrector stage. Implementation of the 1D Boussinesq model done using PYTHON 2.7.5. Evaluation of the performance of the developed model predicted as compared with the volume of fluid (VOF) based commercial model ANSYS-CFX. The developed model is used to analyze the risk of cascading dam failures similar to the Panshet dam failure in 1961 that took place in Pune, India. Nevertheless, this model can be used to predict wave overtopping accurately compared to shallow water models for designing coastal protection structures.

Keywords: Boussinesq equation, Coastal protection, Dam-break flow, One-dimensional model

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Authors: Debashis Nath

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Drawn from multiple reanalysis datasets, an increasing trend and westward shift in the number of Potential Vorticity (PV) intrusion events over the Pacific are evident. The increased frequency can be linked to a long-term trend in upper tropospheric (UT, 200 hPa) equatorial westerly wind and subtropical jets (STJ) during boreal winter to spring. These may be resulting from anomalous warming and cooling over the western Pacific warm pool and the tropical eastern Pacific, respectively. The intrusions brought dry and ozone rich air of stratospheric origin deep into the tropics. In the tropical UT, interannual ozone variability is mainly related to convection associated with El Niño/Southern Oscillation. Zonal mean stratospheric overturning circulation organizes the transport of ozone rich air poleward and downward to the high and midlatitudes leading there to higher ozone concentration. In addition to these well described mechanisms, we observe a long-term increasing trend in ozone flux over the northern hemispheric outer tropical (10–25°N) central Pacific that results from equatorward transport and downward mixing from the midlatitude UT and lower stratosphere (LS) during PV intrusions. This increase in tropospheric ozone flux over the Pacific Ocean may affect the radiative processes and changes the budget of atmospheric hydroxyl radicals. The results demonstrate a long-term increase in outer tropical Pacific PV intrusions linked with the strengthening of the upper tropospheric equatorial westerlies and weakening of the STJ. Zonal variation in SST, characterized by gradual warming in the western Pacific–warm pool and cooling in the central–eastern Pacific, is associated with the strengthening of the Pacific Walker circulation. In the Western Pacific enhanced convective activity leads to precipitation, and the latent heat released in the process strengthens the Pacific Walker circulation. However, it is linked with the trend in global mean temperature, which is related to the emerging anthropogenic greenhouse signal and negative phase of PDO. On the other hand, the central-eastern Pacific cooling trend is linked to the weakening of the central–eastern Pacific Hadley circulation. It suppresses the convective activity due to sinking air motion and imports less angular momentum to the STJ leading to a weakened STJ. While, more PV intrusions result from this weaker STJ on its equatorward side; significantly increase the stratosphere-troposphere exchange processes on the longer timescale. This plays an important role in determining the atmospheric composition, particularly of tropospheric ozone, in the northern outer tropical central Pacific. It may lead to more ozone of stratospheric origin in the LT and even in the marine boundary, which may act as harmful pollutants and affect the radiative processes by changing the global budgets of atmospheric hydroxyl radicals.

Keywords: PV intrusion, westerly duct, ozone, Central Pacific

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Authors: Anubhav Kumar Dwivedi, Arshad Khan, S. N. Tripathi, Manish Joshi, Gaurav Mishra, Dinesh Nath, Naveen Tiwari, B. K. Sapra

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In a nuclear reactor accident scenario, a large number of fission products may release to the piping system of the primary heat transport. The released fission products, mostly in the form of the aerosol, get deposited on the inner surface of the piping system mainly due to gravitational settling and thermophoretic deposition. The removal processes in the complex piping system are controlled to a large extent by the thermal-hydraulic conditions like temperature, pressure, and flow rates. These parameters generally vary with time and therefore must be carefully monitored to predict the aerosol behavior in the piping system. The removal process of aerosol depends on the size of particles that determines how many particles get deposit or travel across the bends and reach to the other end of the piping system. The released aerosol gets deposited onto the inner surface of the piping system by various mechanisms like gravitational settling, Brownian diffusion, thermophoretic deposition, and by other deposition mechanisms. To quantify the correct estimate of deposition, the identification and understanding of the aforementioned deposition mechanisms are of great importance. These mechanisms are significantly affected by different flow and thermodynamic conditions. Thermophoresis also plays a significant role in particle deposition. In the present study, a series of experiments were performed in the piping system of the National Aerosol Test Facility (NATF), BARC using metal aerosols (zinc) in dry environments to study the spatial distribution of particles mass and number concentration, and their depletion due to various removal mechanisms in the piping system. The experiments were performed at two different carrier gas flow rates. The commercial CFD software FLUENT is used to determine the distribution of temperature, velocity, pressure, and turbulence quantities in the piping system. In addition to the in-built models for turbulence, heat transfer and flow in the commercial CFD code (FLUENT), a new sub-model PBM (population balance model) is used to describe the coagulation process and to compute the number concentration along with the size distribution at different sections of the piping. In the sub-model coagulation kernels are incorporated through user-defined function (UDF). The experimental results are compared with the CFD modeled results. It is found that most of the Zn particles (more than 35 %) deposit near the inlet of the plenum chamber and a low deposition is obtained in piping sections. The MMAD decreases along the length of the test assembly, which shows that large particles get deposited or removed in the course of flow, and only fine particles travel to the end of the piping system. The effect of a bend is also observed, and it is found that the relative loss in mass concentration at bends is more in case of a high flow rate. The simulation results show that the thermophoresis and depositional effects are more dominating for the small and larger sizes as compared to the intermediate particles size. Both SEM and XRD analysis of the collected samples show the samples are highly agglomerated non-spherical and composed mainly of ZnO. The coupled model framed in this work could be used as an important tool for predicting size distribution and concentration of some other aerosol released during a reactor accident scenario.

Keywords: aerosol, CFD, deposition, coagulation

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Authors: Rajkumar Ghosh, Bhabani Prasad Mukhopadhay, Ananya Mukhopadhyay, Harendra Nath Bhattacharya

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This study investigates the global issue of electronic waste (e-waste), focusing on its prevalence in India and other regions. E-waste has emerged as a significant worldwide problem, with India contributing a substantial share of annual e-waste generation. The primary sources of e-waste in India are computer equipment and mobile phones. Many developed nations utilize India as a dumping ground for their e-waste, with major contributions from the United States, China, Europe, Taiwan, South Korea, and Japan. The study identifies Maharashtra, Tamil Nadu, Mumbai, and Delhi as prominent contributors to India's e-waste crisis. This issue is contextualized within the broader framework of the United Nations' 2030 Agenda for Sustainable Development, which encompasses 17 Sustainable Development Goals (SDGs) and 169 associated targets to address poverty, environmental preservation, and universal prosperity. The study underscores the interconnectedness of e-waste management with several SDGs, including health, clean water, economic growth, sustainable cities, responsible consumption, and ocean conservation. Central Pollution Control Board (CPCB) data reveals that e-waste generation surpasses that of plastic waste, increasing annually at a rate of 31%. However, only 20% of electronic waste is recycled through organized and regulated methods in underdeveloped nations. In Europe, efficient e-waste management stands at just 35%. E-waste pollution poses serious threats to soil, groundwater, and public health due to toxic components such as mercury, lead, bromine, and arsenic. Long-term exposure to these toxins, notably arsenic in microchips, has been linked to severe health issues, including cancer, neurological damage, and skin disorders. Lead exposure, particularly concerning for children, can result in brain damage, kidney problems, and blood disorders. The study highlights the problematic transboundary movement of e-waste, with approximately 352,474 metric tonnes of electronic waste illegally shipped from Europe to developing nations annually, mainly to Africa, including Nigeria, Ghana, and Tanzania. Effective e-waste management, underpinned by appropriate infrastructure, regulations, and policies, offers opportunities for job creation and aligns with the objectives of the 2030 Agenda for SDGs, especially in the realms of decent work, economic growth, and responsible production and consumption. E-waste represents hazardous pollutants and valuable secondary resources, making it a focal point for anthropogenic resource exploitation. The United Nations estimates that e-waste holds potential secondary raw materials worth around 55 billion Euros. The study also identifies numerous challenges in e-waste management, encompassing the sheer volume of e-waste, child labor, inadequate legislation, insufficient infrastructure, health concerns, lack of incentive schemes, limited awareness, e-waste imports, high costs associated with recycling plant establishment, and more. To mitigate these issues, the study offers several solutions, such as providing tax incentives for scrap dealers, implementing reward and reprimand systems for e-waste management compliance, offering training on e-waste handling, promoting responsible e-waste disposal, advancing recycling technologies, regulating e-waste imports, and ensuring the safe disposal of domestic e-waste. A mechanism, Buy-Back programs, will compensate customers in cash when they deposit unwanted digital products. This E-waste could contain any portable electronic device, such as cell phones, computers, tablets, etc. Addressing the e-waste predicament necessitates a multi-faceted approach involving government regulations, industry initiatives, public awareness campaigns, and international cooperation to minimize environmental and health repercussions while harnessing the economic potential of recycling and responsible management.

Keywords: e-waste management, sustainable development goal, e-waste disposal, recycling technology, buy-back policy

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