5-Fluorouracil (5-FU) is an anticancer drug. In this work, we have investigated the electronic properties and topological analysis of interaction between 5-FU and carbon nanocone and BN nanocone. The structural stability of isomer complexes of 5-FU with carbon nanocone and BN nanocone have been investigated for two position of interactions. We have found that the most stable complexes are forme...

Introduction As a new class of an ultra-high capacity anode material for Li-ion batteries, nano-Si/carbon composites have a considerable potential [1, 2]. In such composites, nano-Si can store lithium faster than bulk Si, and the carbon matrix serves nano-Si with an electrical path to compensate the poor electrical conductivity of Si. Though Si has an extremely high theoretical capacitance up t...

5-Fluorouracil (5-FU) is an anticancer drug. In this work, we have investigated the electronic properties and topological analysis of interaction between 5-FU and carbon nanocone and BN nanocone. The structural stability of isomer complexes of 5-FU with carbon nanocone and BN nanocone have been investigated for two position of interactions. We have found that the most stable complexes are forme...

substitution of two or four carbon atoms by nitrogen in the corannulene molecule as a carbon nanostructure was done and the obtained structures were optimized at mp2/6-31g(d) level of theory. calculations of the nucleus-independent chemical shift (nics) were performed to analyze the aromaticity of the corannulene rings and its derivatives upon doping with n at b3lyp/6-31g(d) level of theory. re...

In this paper, we have studied the hydrogen adsorption onto CNCs and BNNCs nano-cones using GCMC simulations. The effects of length and cone apex angle on adsorption property have been investigated. Our results show that with increasing the pressure and decreasing the cone length and cone apex angle except for CNC-300˚, the hydrogen adsorption onto the BNNCs and CNCs was increased. It was also ...

this research evaluates the efficiency of nanosized zno in the catalytic ozonation of 4-chloro-2-nitrophenol and determines the effect of ph on heterogeneous catalytic ozonation. the combined use of ozone and zno catalyst leads to conversion of 98% 4-chloro-2-nitrophenol during 5 min. in addition, it was found that in zno catalytic ozonation, the degradation efficiency of 4-chloro-2-nitrophenol...

using c2h2, 112 and as gases at 550'c, carbon nanotubes were fabricated on the surfaces of twosubstrates coated by nano thin layers of metal catalysts by dc magnetron sputtering. aystamless steel andfe/cteal, by thermal chemical vapor deposition (tcvd) the surface properties of the substrates wereparticularly investigated, and the effect of treatment of the substrates on the cnt's growth is cri...

Nano-Sn/C composites are ideal anode materials for high energy and power density Li-ion batteries. However, because of the low melting point of Sn and the tendency of grain growth, especially during high temperature carbonization, it has been a significant challenge to create well-dispersed ultrasmall Sn nanoparticles within a carbon matrix. In this paper, we demonstrate an aerosol spray pyroly...

background: the presence of heavy metals in the environment especially in water supplies have caused many concerns because of their toxicity and non-degradability. hexavalent chromium (cr) is one of the most toxic metals which is used in many industries, so it is essential to remove it from industrial wastewater. in this study, we made a comparison between different adsorption isotherms in the ...