Abstract: A new model namely, the crystal model, has been modified to calculate radius and density distribution of light nuclei up to 8Be. The crystal model has been modified according to solid state physics which uses the analogy between nucleon distribution and atoms distribution in the crystal. The model has analytical analysis to calculate the radius where the density distribution of light nuclei has been obtained from the analogy of crystal lattice. The distribution of nucleons over crystal has been discussed in general form. The equation used to calculate binding energy was taken from the solid-state model of repulsive and attractive force. The numbers of the protons were taken to control repulsive force where the atomic number was responsible for the attractive force. The parameter has been calculated from the crystal model was found to be proportional to the radius of the nucleus. The density distribution of light nuclei was taken as a summation of two clusters distribution as in 6Li=alpha+deuteron configuration. A test has been done on the data obtained for radius and density distribution using double folding for d+6,7Li with M3Y nucleon-nucleon interaction. Good agreement has been obtained for both radius and density distribution of light nuclei. The model failed to calculate the radius of 9Be, so modifications should be done to overcome discrepancy.
Abstract: The electronic structure calculation for the nanoclusters of AsSiTeB/SiAsBTe quaternary semiconductor alloy belonging to the III-V Group elements was performed. Motivation for this research work was to look for accurate electronic and geometric data of small nanoclusters of AsSiTeB/SiAsBTe in the gaseous form. The two clusters, one in the linear form and the other in the bent form, were studied under the framework of Density Functional Theory (DFT) using the B3LYP functional and LANL2DZ basis set with the software packaged Gaussian 16. We have discussed the Optimized Energy, Frontier Orbital Energy Gap in terms of HOMO-LUMO, Dipole Moment, Ionization Potential, Electron Affinity, Binding Energy, Embedding Energy, Density of States (DoS) spectrum for both structures. The important findings of the predicted nanostructures are that these structures have wide band gap energy, where linear structure has band gap energy (Eg) value is 2.375 eV and bent structure (Eg) value is 2.778 eV. Therefore, these structures can be utilized as wide band gap semiconductors. These structures have high electron affinity value of 4.259 eV for the linear structure and electron affinity value of 3.387 eV for the bent structure form. It shows that electron acceptor capability is high for both forms. The widely known application of these compounds is in the light emitting diodes due to their wide band gap nature.
Abstract: Annihilations, phase shifts, scattering lengths and
elastic cross sections of low energy positrons scattering from
magnesium atoms were studied using the least-squares variational
method (LSVM). The possibility of positron binding to the
magnesium atoms is investigated. A trial wave function is suggested
to represent e+-Mg elastic scattering and scattering parameters were
derived to estimate the binding energy and annihilation rates. The
trial function is taken to depend on several adjustable parameters, and
is improved iteratively by increasing the number of terms. The
present results have the same behavior as reported semi-empirical,
theoretical and experimental results. Especially, the estimated
positive scattering length supports the possibility of positronmagnesium
bound state system that was confirmed in previous
experimental and theoretical work.
Abstract: Doxorubicin, also known as Adriamycin, is an
anthracycline class of drug used in cancer chemotherapy. It is used in
the treatment of non-Hodgkin’s lymphoma, multiple myeloma, acute
leukemia, breast cancer, lung cancer, endometrium cancer and ovary
cancers. It functions via intercalating DNA and ultimately killing
cancer cells. The major side effects of doxorubicin are hair loss,
myelosuppression, nausea & vomiting, oesophagitis, diarrhea, heart
damage and liver dysfunction. The minor modifications in the
structure of compound exhibit large variation in the biological
activity, has prompted us to carry out the synthesis of sulfonamide
derivatives. Sulfonamide is an important feature with broad spectrum
of biological activity such as antiviral, antifungal, diuretics, antiinflammatory,
antibacterial and anticancer activities. Structure of the
synthesized compound N-(1-methyl-2-oxo-2-N-methyl anilinoethyl)
benzene sulfonamide confirmed by proton nuclear magnetic
resonance (1H NMR),13C NMR, Mass and FTIR spectroscopic tools
to assure the position of all protons and hence stereochemistry of the
molecule. Further we have reported the binding potential of
synthesized sulfonamide analogues in comparison to doxorubicin
drug using Auto Dock 4.2 software. Computational binding energy
(B.E.) and inhibitory constant (Ki) has been evaluated for the
synthesized compound in comparison of doxorubicin against Poly
(dA-dT).Poly (dA-dT) and Poly (dG-dC).Poly (dG-dC) sequences.
The in vitro cytotoxic study against human breast cancer cell lines
confirms the better anticancer activity of the synthesized compound
over currently in use anticancer drug doxorubicin. The IC50 value of
the synthesized compound is 7.12 μM whereas for doxorubicin is 7.2
μM.
Abstract: The bound state energy of three quark systems is studied in the framework of a non- relativistic spin independent phenomenological model. The hyper- spherical coordinates are considered for the solution this system. According to Jacobi coordinate, we determined the bound state energy for (uud) and (ddu) quark systems, as quarks are flavorless mass, and it is restrict that choice potential at low and high range in nucleon bag for a bound state.
Abstract: Empirical force fields and density functional theory
(DFT) was used to study the binding energies and structures of
methylamine on the surface of activated carbons (ACs). This is a first
step in studying the adsorption of alkyl amines on the surface of
functionalized ACs. The force fields used were Dreiding (DFF),
Universal (UFF) and Compass (CFF) models. The generalized
gradient approximation with Perdew Wang 91 (PW91) functional
was used for DFT calculations. In addition to obtaining the aminecarboxylic
acid adsorption energies, the results were used to establish
reliability of the empirical models for these systems. CFF predicted a
binding energy of -9.227 (kcal/mol) which agreed with PW91 at -
13.17 (kcal/mol), compared to DFF 0 (kcal/mol) and UFF -0.72
(kcal/mol). However, the CFF binding energies for the amine to ester
and ketone disagreed with PW91 results. The structures obtained
from all models agreed with PW91 results.