فهرست مطالب

new Chemistry - Volume:4 Issue:3, 2017
  • Volume:4 Issue:3, 2017
  • تاریخ انتشار: 1396/09/30
  • تعداد عناوین: 2
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  • Azita Salimian *, Speideh Ketabi, Jamshid Najafpour Pages 100-110
    In this study, doped vanadium oxide nanotubes were evaluated using different software to study the absorption of hydrogen gas. Vanadium oxide nanotubes are one of the options for absorption and storage hydrogen gas. In this research study for the first time, the Monte Carlo simulation was used to investigate the hydrogen gas absorption behavior in molybdenum-tungsten, molybdenum-zirconium and zirconium-tungsten doped vanadium oxide nanotub. At 300 K and at different pressures, the amount of hydrogen gas absorption inside and outside the doped nanotubes has been investigated. The results show the maximum adsorption capacity in 50MPa. Also, by comparing the obtained data and absorption isotherms, was determined absorption of hydrogen gas in vanadium oxide nanotube doped with zirconium molybdenum was better than the other two nanotubes.
    Keywords: Simulation Monte Carlo (MC), Vanadium oxide nanotube (VONT), absorb
  • Tahereh Sadat Nasiri Moghaddam, Farrokh Roya Nikmaram *, Roya Ahmadi Pages 111-116
    In this work, the electronic properties of BP and CSi Nano cones have been investigated by self-consistent reaction field (SCRF) method in water solvent at B3PW91/6-31G (d,p) level of DFT theory for study of for interactions of 5-Fluorouracil Anticancer Drug with theses Nano cones. The percent of change of energy gap (%ΔEg) shows that the complex formation of 5-Fluorouracil with BP nano cone is more suitable.
    Keywords: BP Nano cone, CSi Nano cone, 5, Fluorouracil, Nano Carrier, Solvent, DFT