Favipiravir (FPV) is an antiviral drug used for the cure of Influenza virus, Ebola Lassa virus etc. because it has excellent preventing ability entry/exit into/from human cells. Boron nitride nanocages have already drawn enormous attention as delivery vehicle various molecules their nontoxicity and other lucrative properties. In this research, we scrutinized adsorption mechanism FPV molecule on exterior surface pristine, Zn functionalized, Ni functionalized B12N12 (BN, f-BN, f-BN) by...

This research performs density functional theory/QTAIM calculations at the B3LYP/6-31G (d,p) and MPW1PW91/6-31G levels to assess interactions of chloropicrin with B12N12 fullerene-like nanocages, as well Al Ga doped nanocages. The maximum adsorption energy in B3LYP method is −110.95 kJ/mole (−91.98 BSSE corrected), whereas, MPW1PW91 method, −113.59 (−96.60 indicating that these are chemisorption types. Because chemical interaction stated molecules, our analysis reveals has higher energy,...

The interactions of hydrazine (HZ) with fullerene C20, C40, and C60 adsorbents are interpreted in the current study using density functional theory (DFT). In order to demonstrate interaction behaviour, we have studied adsorption energies, dipole moments, HOMO–LUMO orbital analyses, global indices, thermodynamic parameters, UV-vis spectra. We found that HZ adsorp a maximum energy – 14.03 KJ/mol on C20 surfaces, i.e. physisorption interaction, type is exothermic. MEP map analysis displayed...

Nowadays, a nanostructure-based drug delivery system is one of the most noticeable topics to be studied, and in this regard, boron nitride nanoclusters are promising carriers for targeted systems. In article, interaction mechanism Anagrelide (AG) with B12N12 Al- Ga-doped nanocages have been investigated using DFT B3LYP/6-31 G (d, p) method both gas water media. All our studied complexes thermodynamically stable, doped nanocage higher negative adsorption energy (EAd.) solvation than AG/B12N12...

The Rooppur Nuclear Power Plant (RNPP), the first nuclear power plant in Bangladesh with a capacity of 2.4 GWe, is under construction on bank river Padma, at Bangladesh. Measurement background radioactivity natural environment adjacent to RNPP finds great importance for future perspectives. Soil and sediment samples collected from upstream downstream positions Padma River (adjacent RNPP) were analyzed by HPGe gamma-ray spectrometry primordial radionuclides. average activity concentrations...

Sand is one of the main materials used in construction industry. Elevated concentrations terrestrial radionuclides sand may cause great harm to dwellers. Present study determines that widely as a raw material industry Bangladesh, via conventional HPGe γ-ray spectrometry. The average activity 226 Ra, 232 Th and 40 K analysed samples were found 36.8 ± 3.9, 58.9 6.0 755 91 Bqkg −1 Base sand, 68.1 5.3, 185.7 9.9 1032 104 Sylhet 38.1 3.6, 74.7 5.9 636 77 Aster sand. All data show relatively...

Abstract Utilizing nanomaterials in the drug delivery system has a potential impact on administering to patient’s body, and that helps reduce severe adverse effect by carrying them into targeted cell location. The implementation of boron carbide (BC 3 ), nitride (BN), graphene nanosheet (GNS) as miglitol (MT) carriers both gaseous fluid phases been evaluated using density functional theory. We methodically looked at optimum adsorption energy, frontier molecular orbital, state, dipole moment,...

Using first-principles within density functional (DFT) theory, adsorption of CO, CO2, and O3 gas molecules on pristine B24N24 (BN) Silicon-decorated (SiBN) nanosheets has been investigated. Adsorption energies, Mulliken charge, dipole moments, global indicies are estimated to predict the behavior by using DFT method at 6-31 G (d, p)/B3LYP level. After silicon doping, unlike CO sensing performance improves for case O3. The findings reveal that interaction between SiBN is stronger than bare...

In this industrial era, the use of low-dimensional nanomaterials as gas sensors for environmental monitoring has received enormous interest. To develop an effective sensing method ethylene oxide (EO), DFT computations are conducted using ωB97X-D and B3LYP with 6-31G(d,p) basis set to evaluate adsorption behavior on surfaces pristine, well Scandium Titanium decorated B12N12, Al12N12, Al12P12 nanocages. Several properties like structural, physical, electronic studied methodically better...

The detection and measurement of radionuclides in feed coal, bottom ash fly samples collected from Barapukuria 2×125 MW coal-fired thermal power plant Dinajpur district Bangladesh, have been performed by gamma ray spectrometry technique.The average activity concentrations 226 Ra, 232 Th 40 K were 10. 46±5.24,23.50±10.88and 232.23±131.94Bqkg -1 ; 56.91±2.77,69.22±4.26 189.79±64.65 Bqkg 70.91±2.90,115.26±5.79 205.53±65.56Bqkg respectively.These measured values compared with other literature...

The present article discloses a new advanced oxidation process (AOP) to control organic Dye (Reactive Black (5) pollutants with all additives used in dye fabrication, which are discharged running water streams.The AOP mainly emphasizes controlled urea as fixer on fabric the textile industry.The involves potassium permanganate potent oxidizing agent H 2 O was applied convert into -H complex that also acts an compounds smaller fragments helpful decolorization.It recognized newly developed is...