Stud y of H۲ a nd CO۲ adsorption on bare a nd functionalized d ouble-walled ca rbon nano tubes by molecular dynamics simulation

Carbon nanotubes (CNTs) have been attracted a great interest due to their un ique mechanical, electrical and chemical prope rties since their discovery. They are shown as one of the most promising materials for ap plication in materials science and medicinal chemistry . As develo ping the nanotechnolog y, carbon nanotubes ar e one of the most famous materials used as a prototype of confinement systems to investigate by means of molecular dynamics simul ation methods the adsorption properties of H۲O,H۲, C O۲and ot her gases. H۲ is consid ered to be the most promising alternative ener gy carrier in the global energy balan ce of the future. The use of carbon-based fossil fuels for over a century seem s to have caused measurable and ca tastrophic alterations to the earth’s climate. It i s widely hop ed that the use of carbo n-free energy carriers could reverseor decelerate the greenhouse phenomenon [۱]. On the other hand, CO۲ is known as the most important fluid in biologica l, geological and chemical systems after water. Because it has an important role in cellular respiration, it is utilized by plants during photosynthesis, it can be produced by lots of human activities and it is one of the most important g reen house gases [۲]. In this work, we perform ed a series of MD simul ations on th e adsorption of H۲ and CO۲ gases on functionalized CNT systems. Different functional groups (hydrophilic –COOH or hydrophobic –CH۳), and diameter effects were investigated.

کلیدواژه ها:

Functionalized carbon nanotube ، Adsorption ، Self-diffusion coefficient.