First Principal and QM/MM Study of Dopamine Adsorption on Single Wall Carbon Nano Tubes and Single Wall Boroan Nitride Nano Tubes
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چکیده
منابع مشابه
Defects and Structural Analysis of Multi-Wall Carbon Nano Tubes via Ball milling and Cryo-milling
Nano fillers are part of new studies to enhance various properties of fluids and solids. For example, adding nanoparticles as an enforcement in nanocomposites or as an additive to improve thermal or electrical properties in nano-fluids are of extreme importance in science and industry. There are numerous methods to uniformly disperse nanoparticles in fluid and solid phase. One of the well-used ...
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متن کاملMolecular Simulation of Hydrogen Adsorption onto Single-Walled Carbon and Boron-Nitride Nano-Cones
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 ...
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nano fillers are part of new studies to enhance various properties of fluids and solids. for example, adding nanoparticles as an enforcement in nanocomposites or as an additive to improve thermal or electrical properties in nano-fluids are of extreme importance in science and industry. there are numerous methods to uniformly disperse nanoparticles in fluid and solid phase. one of the well-used ...
متن کاملNano-plasticity of Single-Wall Carbon Nanotubes under Uniaxial Compression
Nano-plasticity of thin single-wall carbon nanotubes under uniaxial compression is investigated through generalized tight-binding molecular dynamics (GTBMD) and ab-initio electronic structure methods. A novel mechanism of nano-plasticity of carbon nanotubes under uniaxial compression is observed in which bonding geometry collapses from a graphitic (sp 2) to a localized diamond like (sp 3) recon...
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ژورنال
عنوان ژورنال: Oriental Journal of Chemistry
سال: 2016
ISSN: 0970-020X,2231-5039
DOI: 10.13005/ojc/320335