title: The solvation study of carbon, silicon and their mixed nanotubes in water solution.
abstract: Nanotubes are believed to open the road toward different modern fields, either technological or biological. However, the applications of nanotubes have been badly impeded for the poor solubility in water which is especially essential for studies in the presence of living cells. Therefore, water soluble samples are in demand. Herein, the outcomes of Monte Carlo simulations of different sets of multiwall nanotubes immersed in water are reported. A number of multi wall nanotube samples, comprised of pure carbon, pure silicon and several mixtures of carbon and silicon are the subjects of study. The simulations are carried out in an (N,V,T) ensemble. The purpose of this report is to look at the effects of nanotube size (diameter) and nanotube type (pure carbon, pure silicon or a mixture of carbon and silicon) variation on solubility of multiwall nanotubes in terms of number of water molecules in shell volume. It is found that the solubility of the multi wall carbon nanotube samples is size independent, whereas multi wall silicon nanotube samples solubility varies with diameter of the inner tube. The higher solubility of samples containing silicon can be attributed to the larger atomic size of silicon atom which provides more direct contact with the water molecules. The other affecting factor is the bigger inter space (the space between inner and outer tube) in the case of silicon samples. Carbon type multi wall nanotubes appeared as better candidates for transporting water molecules through a multi wall nanotube structure, while in the case of water adsorption problems it is better to use multi wall silicon nanotubes or a mixture of multi wall carbon/ silicon nanotubes.
authors.affiliation: Department of Chemistry, East Tehran Branch, Ghiamdasht, Islamic Azad University, Tehran, Iran. hashemihaeri@gmail.com
authors.forename: Haleh
authors.initials: H
authors.lastname: Hashemi Haeri
authors.forename: Sepideh
authors.initials: S
authors.lastname: Ketabi
authors.forename: Seyed Majid
authors.initials: SM
authors.lastname: Hashemianzadeh
mesh_terms: D002244:Carbon / Q000737:chemistry*; D003198:Computer Simulation; D008956:Models, Chemical; D009010:Monte Carlo Method; D043942:Nanotubes / Q000737:chemistry*; D012825:Silicon / Q000737:chemistry*; D012995:Solubility; D014867:Water / Q000737:chemistry*
chemical_list: D014867:Water; D002244:Carbon; D012825:Silicon