Pub Date : 2023-01-01DOI: 10.56042/ijpap.v61i10.2588
Rapid urbanization and population growth in Chandigarh, India, have resulted in increased noise pollution levels, affecting the quality of life for its residents. This research paper aims to conduct a comprehensive analysis and noise mapping of Chandigarh City. In this study 25 monitoring sites throughout Chandigarh township were utilised to analyse traffic noise using noise descriptors (L10, L50, L90, NC, TNI and NPL). The hourly equivalent noise levels of 25 sites were monitored at peak morning hours (9AM-11AM) and peak evening hours (5PM-7PM) to analyse the environmental noise pollution scenario in the city. The study utilizes geographic information systems (GIS) to create a detailed noise map, identifying critical noise sources and providing insights for effective noise control strategies. A socio-acoustic survey conducted to analyse the public perception towards noise pollution and associated health hazards. The findings of this research can assist policymakers, urban planners, and environmentalists in developing sustainable urban development plans and mitigating the adverse effects of noise pollution.
{"title":"Assessment and Mapping of Environmental Noise Levels in Chandigarh City: A Case Study","authors":"","doi":"10.56042/ijpap.v61i10.2588","DOIUrl":"https://doi.org/10.56042/ijpap.v61i10.2588","url":null,"abstract":"Rapid urbanization and population growth in Chandigarh, India, have resulted in increased noise pollution levels, affecting the quality of life for its residents. This research paper aims to conduct a comprehensive analysis and noise mapping of Chandigarh City. In this study 25 monitoring sites throughout Chandigarh township were utilised to analyse traffic noise using noise descriptors (L10, L50, L90, NC, TNI and NPL). The hourly equivalent noise levels of 25 sites were monitored at peak morning hours (9AM-11AM) and peak evening hours (5PM-7PM) to analyse the environmental noise pollution scenario in the city. The study utilizes geographic information systems (GIS) to create a detailed noise map, identifying critical noise sources and providing insights for effective noise control strategies. A socio-acoustic survey conducted to analyse the public perception towards noise pollution and associated health hazards. The findings of this research can assist policymakers, urban planners, and environmentalists in developing sustainable urban development plans and mitigating the adverse effects of noise pollution.","PeriodicalId":13509,"journal":{"name":"Indian Journal of Pure & Applied Physics","volume":"44 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135496245","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-01-01DOI: 10.56042/ijpap.v61i9.3500
The potential of rare-earth doping to robust structural, magnetic, electric, and optical characteristics of bismuth ferrite (BFO) has prompted an enormous amount of interest in the field of materials science. Gd-substituted BFO were produced in this work utilizing Pechini’s modified Sol-Gel auto combustion technique. The development of a pure perovskite structure was confirmed by X-ray diffraction (XRD), with no secondary phases identified. The lattice parameters were observed to decrease as Gd concentration increased, showing that Gd ions were successfully incorporated into the BFO lattice. The microstructural characteristics of the produced NPs were investigated using the HRTEM to evaluate particle size and shape. UV-Vis spectroscopy was used to analyze the optical characteristics of the NPs, which revealed a reduction in optical bandgap with Gd substitution. The improved optical characteristics can be attributed to a change in the electronic band structure caused by Gd substitution. Overall, Gd-substituted BFO perovskites displays remarkable optical properties, indicating their potential use in optoelectronic devices and as a catalyst for the degradation of synthetic and organic dyes.
{"title":"The Gd anchored Bismuth Ferrite: Investigations on Structural and Optical Properties","authors":"","doi":"10.56042/ijpap.v61i9.3500","DOIUrl":"https://doi.org/10.56042/ijpap.v61i9.3500","url":null,"abstract":"The potential of rare-earth doping to robust structural, magnetic, electric, and optical characteristics of bismuth ferrite (BFO) has prompted an enormous amount of interest in the field of materials science. Gd-substituted BFO were produced in this work utilizing Pechini’s modified Sol-Gel auto combustion technique. The development of a pure perovskite structure was confirmed by X-ray diffraction (XRD), with no secondary phases identified. The lattice parameters were observed to decrease as Gd concentration increased, showing that Gd ions were successfully incorporated into the BFO lattice. The microstructural characteristics of the produced NPs were investigated using the HRTEM to evaluate particle size and shape. UV-Vis spectroscopy was used to analyze the optical characteristics of the NPs, which revealed a reduction in optical bandgap with Gd substitution. The improved optical characteristics can be attributed to a change in the electronic band structure caused by Gd substitution. Overall, Gd-substituted BFO perovskites displays remarkable optical properties, indicating their potential use in optoelectronic devices and as a catalyst for the degradation of synthetic and organic dyes.","PeriodicalId":13509,"journal":{"name":"Indian Journal of Pure & Applied Physics","volume":"20 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135496255","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-01-01DOI: 10.56042/ijpap.v61i8.952
Herein we report the Fe3O4-oleate (Fe-OA) nanoparticles (NPs) incorporated poly (vinyl alcohol) (PVA), a series of highly flexible nanocomposites (Fe-OA-PVA) were prepared by the solution casting technique. The nanocomposites were fabricated with different weights per cent (0.25 wt. %, 0.5wt. %, and 0.75wt. %, 1wt. %, and 2wt. %, respectively) of Fe3O4-OA into the PVA matrix. The synthesized nanocomposites were characterized using FTIR, UV–Vis, XRD, Contact angle, Impedance spectroscopy, SEM and EDS. UV-Vis spectra initially confirmed the interaction of Fe-OA NPs into the PVA matrix by observing peaks at 223nm, 325nm and 410nm. The FTIR investigation uncovered evidence of an interaction between the NPs and the PVA polymer matrix. The incorporation of NPs into a polymer matrix shows an enhancement in various properties due to its nature. The surface properties of the composites were studied using the contact angle technique. The electric properties of Fe3O4-oleate/PVA nanocomposite films were estimated using impedance spectroscopy. Due to the dispersion of Fe3O4-oleate NPs into the PVA matrix, we obtained the polarization in dipoles, resulting in good AC-Conductivity properties. These synthesized nanocomposites may potentially use for electronic applications.
{"title":"Synthesis and Characterization of Fe3O4-oleate/Poly (vinyl alcohol) Nanocomposites for Electrical Applications","authors":"","doi":"10.56042/ijpap.v61i8.952","DOIUrl":"https://doi.org/10.56042/ijpap.v61i8.952","url":null,"abstract":"Herein we report the Fe3O4-oleate (Fe-OA) nanoparticles (NPs) incorporated poly (vinyl alcohol) (PVA), a series of highly flexible nanocomposites (Fe-OA-PVA) were prepared by the solution casting technique. The nanocomposites were fabricated with different weights per cent (0.25 wt. %, 0.5wt. %, and 0.75wt. %, 1wt. %, and 2wt. %, respectively) of Fe3O4-OA into the PVA matrix. The synthesized nanocomposites were characterized using FTIR, UV–Vis, XRD, Contact angle, Impedance spectroscopy, SEM and EDS. UV-Vis spectra initially confirmed the interaction of Fe-OA NPs into the PVA matrix by observing peaks at 223nm, 325nm and 410nm. The FTIR investigation uncovered evidence of an interaction between the NPs and the PVA polymer matrix. The incorporation of NPs into a polymer matrix shows an enhancement in various properties due to its nature. The surface properties of the composites were studied using the contact angle technique. The electric properties of Fe3O4-oleate/PVA nanocomposite films were estimated using impedance spectroscopy. Due to the dispersion of Fe3O4-oleate NPs into the PVA matrix, we obtained the polarization in dipoles, resulting in good AC-Conductivity properties. These synthesized nanocomposites may potentially use for electronic applications.","PeriodicalId":13509,"journal":{"name":"Indian Journal of Pure & Applied Physics","volume":"193 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"136217596","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-01-01DOI: 10.56042/ijpap.v61i11.3151
We employ first-principles calculations combined with semi classical Boltzmann transport theory to investigate the structural, electronic, and thermoelectric properties of ZnTMN2 (TM= Zr and Hf). The negative value of formation energy confirms the stability of these compounds. We used Tran Blaha modified Becke Johnson approximation to calculate electronic properties. ZnZrN2 and ZnHfN2 are having indirect bands of magnitude 2.77 eV and 3.31 eV, respectively. The positive value of the Seebeck Coefficient at all studied temperatures confirms its p-type nature. The thermal conductivity slightly decreases with a rise in temperature in ZnHfN2 as compared to ZnZrN2. The observed value of the figure of merit is 0.80 and 0.81 at 500 K and 600 K for ZnZrN2 and ZnHfN2, respectively. The high figure of merit of Hf and Zr-based nitrides make them a potential material for thermoelectric energy harvesting applications.
{"title":"Insights into structural, Electronic and Thermoelectric properties of ZnTMN2 (TM= Zr and Hf): A First-Principles study","authors":"","doi":"10.56042/ijpap.v61i11.3151","DOIUrl":"https://doi.org/10.56042/ijpap.v61i11.3151","url":null,"abstract":"We employ first-principles calculations combined with semi classical Boltzmann transport theory to investigate the structural, electronic, and thermoelectric properties of ZnTMN2 (TM= Zr and Hf). The negative value of formation energy confirms the stability of these compounds. We used Tran Blaha modified Becke Johnson approximation to calculate electronic properties. ZnZrN2 and ZnHfN2 are having indirect bands of magnitude 2.77 eV and 3.31 eV, respectively. The positive value of the Seebeck Coefficient at all studied temperatures confirms its p-type nature. The thermal conductivity slightly decreases with a rise in temperature in ZnHfN2 as compared to ZnZrN2. The observed value of the figure of merit is 0.80 and 0.81 at 500 K and 600 K for ZnZrN2 and ZnHfN2, respectively. The high figure of merit of Hf and Zr-based nitrides make them a potential material for thermoelectric energy harvesting applications.","PeriodicalId":13509,"journal":{"name":"Indian Journal of Pure & Applied Physics","volume":"71 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"136305230","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-01-01DOI: 10.56042/ijpap.v61i10.2800
Radon mass and thoron surface exhalation rate of soil samples collected from the surrounding area of Harduaganj thermal power plant (HTPP), Aligarh is measured using an active radon/thoron monitor (SMART RnDuo). The radon mass exhalation rate values range from 27±1 to 100±3 mBq kg−1 h−1 with a mean value of 63±17 mBq kg−1 h−1. The thoron surface exhalation rate values vary from 1.0 ± 0.2 to 10±1 kBq m−2h-1 with a mean value of 5.7 ± 2.2 kBq m−2h-1. The mean values of radon mass and thoron surface exhalation rate are found to be higher than the worldwide mean values
{"title":"Radon and Thoron Exhalation Rate Measurements in Soil Samples Collected from the Vicinity of a Thermal Power Plant","authors":"","doi":"10.56042/ijpap.v61i10.2800","DOIUrl":"https://doi.org/10.56042/ijpap.v61i10.2800","url":null,"abstract":"Radon mass and thoron surface exhalation rate of soil samples collected from the surrounding area of Harduaganj thermal power plant (HTPP), Aligarh is measured using an active radon/thoron monitor (SMART RnDuo). The radon mass exhalation rate values range from 27±1 to 100±3 mBq kg−1 h−1 with a mean value of 63±17 mBq kg−1 h−1. The thoron surface exhalation rate values vary from 1.0 ± 0.2 to 10±1 kBq m−2h-1 with a mean value of 5.7 ± 2.2 kBq m−2h-1. The mean values of radon mass and thoron surface exhalation rate are found to be higher than the worldwide mean values","PeriodicalId":13509,"journal":{"name":"Indian Journal of Pure & Applied Physics","volume":"7 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135494890","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-01-01DOI: 10.56042/ijpap.v61i9.3114
Rheumatoid arthritis (RA) has a significant level of clinical variability and is also diagnosed based on a variety of clinical factors. The absence of bio-marker prediction approach makes prompt identification and therapeutic diagnosis of these individuals difficult. With the advent of targeted medicines, it has become increasingly crucial to diagnose RA early in order to provide safe and timely disease management that can minimize long-term consequences that include joint tissue damage. Raman spectroscopy is currently gaining clinical acceptability as a label-free, non-invasive tool for obtaining a thorough biochemical signature of biological sample composition. The purpose of this research was to look at using confocal Raman spectroscopy in conjunction with statistical data analysis as an auxiliary or supplementary tool for completing the diagnostic process of RA using peripheral blood serum. Raman intensities and Functional group frequencies are assigned to amide chains in proteins and other intermediate structural components such as lipids of a normal individual and a RA patient were distinguished, and biochemical alterations were found. Experimental results shows that spectral shift in region I and region II in Figure 1 identifies the concentration of nucleic acids and TNF-α increases respectively, which causes inflammation in our body that initiates RA disease.
{"title":"A Vibrational Spectroscopic Method for Detection of Rheumatoid Arthritis using Bodily Fluids","authors":"","doi":"10.56042/ijpap.v61i9.3114","DOIUrl":"https://doi.org/10.56042/ijpap.v61i9.3114","url":null,"abstract":"Rheumatoid arthritis (RA) has a significant level of clinical variability and is also diagnosed based on a variety of clinical factors. The absence of bio-marker prediction approach makes prompt identification and therapeutic diagnosis of these individuals difficult. With the advent of targeted medicines, it has become increasingly crucial to diagnose RA early in order to provide safe and timely disease management that can minimize long-term consequences that include joint tissue damage. Raman spectroscopy is currently gaining clinical acceptability as a label-free, non-invasive tool for obtaining a thorough biochemical signature of biological sample composition. The purpose of this research was to look at using confocal Raman spectroscopy in conjunction with statistical data analysis as an auxiliary or supplementary tool for completing the diagnostic process of RA using peripheral blood serum. Raman intensities and Functional group frequencies are assigned to amide chains in proteins and other intermediate structural components such as lipids of a normal individual and a RA patient were distinguished, and biochemical alterations were found. Experimental results shows that spectral shift in region I and region II in Figure 1 identifies the concentration of nucleic acids and TNF-α increases respectively, which causes inflammation in our body that initiates RA disease.","PeriodicalId":13509,"journal":{"name":"Indian Journal of Pure & Applied Physics","volume":"26 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135496243","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-01-01DOI: 10.56042/ijpap.v61i10.2460
Formamidinium lead iodide (FAPbI3) based perovskite solar cells are more promising than methylammonium based counterparts due to their higher thermal stability. But FAPbI3 film faces serious issue of photoactive phase instability at room temperature, hindering its usefulness as absorber in perovskite solar cells (PSCs). Recently, this problem has been well addressed through additive engineering. In this work, monovalent-cation engineering of FAPbI3 perovskite via MA+ (methylamine cation) and K+ (potassium cation) mixing is performed. We present a detailed analysis of effect of cation doping on structural and optical properties of formamidine based perovskite material. The structural and optical characterizations show positive effect of cation mixing on phase stabilization, crystallization, and absorbance of perovskite thin films. The crystallite size is found to increase on doping with a maximum for K0.05(FA0.83MA0.17)0.95PbI3 sample. Also, the rise in absorbance in UV-Visible region of electromagnetic spectra is observed with doping.
{"title":"Suitability of K-doped (CH(NH2)2)x(CH3NH3)1-xPbI3 Perovskite Absorber for Energy Harvesting","authors":"","doi":"10.56042/ijpap.v61i10.2460","DOIUrl":"https://doi.org/10.56042/ijpap.v61i10.2460","url":null,"abstract":"Formamidinium lead iodide (FAPbI3) based perovskite solar cells are more promising than methylammonium based counterparts due to their higher thermal stability. But FAPbI3 film faces serious issue of photoactive phase instability at room temperature, hindering its usefulness as absorber in perovskite solar cells (PSCs). Recently, this problem has been well addressed through additive engineering. In this work, monovalent-cation engineering of FAPbI3 perovskite via MA+ (methylamine cation) and K+ (potassium cation) mixing is performed. We present a detailed analysis of effect of cation doping on structural and optical properties of formamidine based perovskite material. The structural and optical characterizations show positive effect of cation mixing on phase stabilization, crystallization, and absorbance of perovskite thin films. The crystallite size is found to increase on doping with a maximum for K0.05(FA0.83MA0.17)0.95PbI3 sample. Also, the rise in absorbance in UV-Visible region of electromagnetic spectra is observed with doping.","PeriodicalId":13509,"journal":{"name":"Indian Journal of Pure & Applied Physics","volume":"1 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135496244","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-01-01DOI: 10.56042/ijpap.v61i9.4405
Thin films have received great attention in recent years because of their extensive applications in various fields of science and technology. The studies of the electrical properties of semiconducting thin films have been primarily provoked by attractive micro-electronic device applications. Bismuth Telluride (Bi2Te3) is the most widely used material among the various V- VI compounds. In this study, thin films of Bi2Te3 were fabricated onto different substrates (i.e., glass and silica) by using thermal evaporation technique. Their structural, morphological, optical, and electrical properties were investigated using X-ray diffraction (XRD), Field Emission-Scanning Electron Microscopy (FE-SEM), Photoluminescence (PL) spectroscopy, and Source meter instrument, respectively. XRD analysis showed that the films were crystalline in nature. FE-SEM images showed that the films have a homogenous and compact grain surface. The optical band gap was about 2 eV for both types of film. The I-V characteristics of thin films were analysed at temperatures ranging from 30 °C to 100 °C. It was found that the film fabricated onto silica substrates showed large electrical conductivity as compared to the others. Also, the increment in electrical conductivity was observed with the temperature indicating that the prepared films have a negative temperature coefficient of resistance.
{"title":"Fabrication of Bismuth Telluride Thin Films using Thermal Evaporation Technique and its Electrical Properties","authors":"","doi":"10.56042/ijpap.v61i9.4405","DOIUrl":"https://doi.org/10.56042/ijpap.v61i9.4405","url":null,"abstract":"Thin films have received great attention in recent years because of their extensive applications in various fields of science and technology. The studies of the electrical properties of semiconducting thin films have been primarily provoked by attractive micro-electronic device applications. Bismuth Telluride (Bi2Te3) is the most widely used material among the various V- VI compounds. In this study, thin films of Bi2Te3 were fabricated onto different substrates (i.e., glass and silica) by using thermal evaporation technique. Their structural, morphological, optical, and electrical properties were investigated using X-ray diffraction (XRD), Field Emission-Scanning Electron Microscopy (FE-SEM), Photoluminescence (PL) spectroscopy, and Source meter instrument, respectively. XRD analysis showed that the films were crystalline in nature. FE-SEM images showed that the films have a homogenous and compact grain surface. The optical band gap was about 2 eV for both types of film. The I-V characteristics of thin films were analysed at temperatures ranging from 30 °C to 100 °C. It was found that the film fabricated onto silica substrates showed large electrical conductivity as compared to the others. Also, the increment in electrical conductivity was observed with the temperature indicating that the prepared films have a negative temperature coefficient of resistance.","PeriodicalId":13509,"journal":{"name":"Indian Journal of Pure & Applied Physics","volume":"4 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135496249","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-01-01DOI: 10.56042/ijpap.v61i9.3491
Mn4Si7 is a non-degenerating semiconductor with an indirect band gap of 0.77eV having multi-domain applications. The Mn4Si7 and Mo-doped Mn4Si7 were synthesized by high-energy ball milling at 600 RPM for 50H. From the X-ray diffraction (XRD), the tetragonal phase was observed. The average crystalline size was estimated by the Debye-Scherrer equation which lies below ~25 nm. The morphology studies reveal different shapes and sizes were observed by scanning electron microscopy (SEM).
{"title":"Synthetization and Characterization of Mo-doped Mn4Si7 by High Energy Ball Mill","authors":"","doi":"10.56042/ijpap.v61i9.3491","DOIUrl":"https://doi.org/10.56042/ijpap.v61i9.3491","url":null,"abstract":"Mn4Si7 is a non-degenerating semiconductor with an indirect band gap of 0.77eV having multi-domain applications. The Mn4Si7 and Mo-doped Mn4Si7 were synthesized by high-energy ball milling at 600 RPM for 50H. From the X-ray diffraction (XRD), the tetragonal phase was observed. The average crystalline size was estimated by the Debye-Scherrer equation which lies below ~25 nm. The morphology studies reveal different shapes and sizes were observed by scanning electron microscopy (SEM).","PeriodicalId":13509,"journal":{"name":"Indian Journal of Pure & Applied Physics","volume":"2013 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135496238","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-01-01DOI: 10.56042/ijpap.v61i9.3125
This paper presents computational analysis of molnupiravir, the first orally administered antiviral drug approved by MHRA for the cure of COVID-19. Molnupiravir is the derivative of N4-hydroxycytidine with a ribose residue attached to an isobutyrate ester group. Method based on DFT has been employed to establish the optimised structure, electronic and optical parameters of the drug molecule. Further, molecular docking of molnupiravir on SARS-CoV-2 protein, glucocorticoid receptor (PDB ID: 1M2Z) has been performed so as to examine the preferred affinity and binding pattern of the drug.
{"title":"DFT and Molecular Docking Studies of an Antiviral Drug: Molnupiravir","authors":"","doi":"10.56042/ijpap.v61i9.3125","DOIUrl":"https://doi.org/10.56042/ijpap.v61i9.3125","url":null,"abstract":"This paper presents computational analysis of molnupiravir, the first orally administered antiviral drug approved by MHRA for the cure of COVID-19. Molnupiravir is the derivative of N4-hydroxycytidine with a ribose residue attached to an isobutyrate ester group. Method based on DFT has been employed to establish the optimised structure, electronic and optical parameters of the drug molecule. Further, molecular docking of molnupiravir on SARS-CoV-2 protein, glucocorticoid receptor (PDB ID: 1M2Z) has been performed so as to examine the preferred affinity and binding pattern of the drug.","PeriodicalId":13509,"journal":{"name":"Indian Journal of Pure & Applied Physics","volume":"7 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135494673","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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