جستجوی مقالات مرتبط با کلیدواژه « Carbon Nanocone » در نشریات گروه « شیمی »

Flutamide is used with a luteinizing hormone-releasing hormone agonist, a type of hormonal injections such as leuprolide, goserelin, or triptorelin to treat certain types of prostate cancer. Flutamide is in a class of medications called nonsteroidal antiandrogens. Ethyleneimine  is used in polymerization products; as a monomer for polyethyleneimine; as a comonomer for polymers and in paper and textile chemicals, adhesives, and binders. This study applied ethyleneimine to modify Flutamide as an anti-cancer drug. Therefore, an investigation of the adsorption behavior and electronic properties of carbon nanotubes and nanocones against flutamide @ ethyleneimine was carried out by calculation of the density functional theory. The N atom of flutamide @ ethyleneimine helps its adsorption on the nanotubes and nanocones, showing adsorption energies of around - 30.1 and - 20.5 kcal/mol, correspondingly. Chemical activities of the nano complexes were specified through electronic parameters such as electronegativity, electron affinity, softness, and hardness. All calculated data obtained good behavior of flutamide @ ethyleneimine with nanotubes and nanocones adsorption as carriers.

In this research the role of carbon nanotubes as carrier of pimagedine drug have been investigated. These drugs have been used in cure of diabetes. For this purpose nanotubes (8, 0) with different length have been used. To perform of quantum calculation we used Gaussian software and DFT/B3LYP method and 3-21G basis set. In this research first of all pimagedine drug from head and other time by azo methane elide agent has been connected to each nano structures. Calculation have been done in 2 phases, liquid and gas, and parameters like electron energy, adsorption energy, HOMO,LUMO and dipole moment have been calculated and results showed that the best nitrogen in drug is N1. Because the dipole moment of N1 in connection time is larger than other nitrogen. Furthermore the dipole moment of drug and nano tube complex with the length of 10 A° aqua phase have the largest value moment between drug and other complexes and it value is 14.99 Debye that it’s larger dipole moment in aqua solution show the ability of better solubility and investigation of adsorption energy also show that the best adsorption energy was in the case of nanotube with the length of 8 A° and with higher length the adsorption energy have been reduced. Investigation of dipole moment also show that the highest solubility is drug  with agent and nanotube complex and the best support for this calculation is Nanocone support with 180 degree and 8 length.

In this research, the performance of the carbon nanocone as an adsorbent and a sensing material for the removal and detection of trinitrotoluene (TNT) was investigated using the density functional theory. The atomic structures of TNT and its complexes with carbon nanocone were optimized geometrically. Infra-red (IR) and frontier molecular orbital computations were employed to evaluate the interaction of TNT with the carbon nanocone. The obtained negative values of adsorption energies, Gibbs free energy changes, adsorption enthalpy variations and great values of thermodynamic equilibrium constants revealed that the interaction of the TNT with carbon nanocone was exothermic, spontaneous and experimentally feasible. The effect of the nitrogen doping and temperature on the adsorption process was also evaluated and the results indicated that TNT interaction with N-doped carbon nanocone was stronger than that of pristine one. In addition, 298 K was the optimum temperature for the adsorption process. The specific heat capacity values revealed that the heat sensitivity was declined tangibly after the TNT adsorption on the surface of carbon nanocone. Besides, the frontier molecular orbital parameters such as bandgap, electrophilicity, maximum transferred charge proved that the carbon nanocone could be utilized as an excellent sensing material for the construction of new electrochemical sensors for TNT determination. Some structural and energetic features were also discussed in details.

Determination of proline is of great importance and investigating the interaction of this amino acid with nanostructures play a key role in the construction of novel appropriate sensors for proline measurement. In this regard, proline adsorption on the surface of fullerene and carbon nanocone was studied by density functional theory. For this purpose, the structures of fullerene, nanocone, proline and proline-adsorbent complexes at two different configurations were optimized geometrically. Then, IR and Frontier molecular orbital calculations were done in the temperature range of 298.15-398.15 K at 10˚ intervals. The obtained adsorption energies, adsorption enthalpy changes, Gibbs free energy variations and thermodynamic equilibrium constants showed that the adsorption of proline on the surface of nanocone is exothermic, spontaneous, one sided and experimentally feasible. In this sense, proline adsorption on the fullerene is endothermic, non-spontaneous, balanced and experimentally impossible. The achieved specific heat capacity values reveal that carbon nanocone can be used in the development of thermal sensors for the determination of proline. The effect of temperature on the adsorption process was also checked out and the results indicate that 298.15 is the optimum temperature for the studied procedure. Some HOMO-LUMO parameters such as energy gap, electrophilicity, maximum charge capacity, chemical hardness and chemical potential were also evaluated. Accordingly, the findings demonstrate that carbon nanocone can be utilized in the electrochemical determination of proline.