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The solvation study of carbon, silicon and their mixed nanotubes in water solution

Journal of Molecular Modeling volume 18, pages 3379–3388 (2012)Cite this article

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.

The outcomes of a series of Monte Carlo (MC) simulation implemented on a set of multi- wall nanotubes (MWNTs) are reported. The (N, V, T) MC simulations were performed on pure carbon, silicon and mixtures of C and Si in different percents. The effects of varying MWNT diameter and hence curvature, MWNT type (C, Si or a mixture of them) and solubility of MWNT in terms of number of water molecules in shell volume, as well as solvation energies, were studied. Figure displays the top view of a MWCNT in water: the cylindrical symmetry arrangement of the first and in a less extent, the second layers of water molecules around the nanotube walls are observable.

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Affiliations

  1. Department of Chemistry, East Tehran Branch (Ghiamdasht), Islamic Azad University, Tehran, Iran

    Haleh Hashemi Haeri & Sepideh Ketabi

  2. Molecular Simulation Research Laboratory, Departments of Chemistry, Iran University of Science and Technology (IUST), Tehran, Iran

    Seyed Majid Hashemianzadeh

Authors
  1. Haleh Hashemi Haeri
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  2. Sepideh Ketabi
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  3. Seyed Majid Hashemianzadeh
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Correspondence to Haleh Hashemi Haeri.

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Hashemi Haeri, H., Ketabi, S. & Hashemianzadeh, S.M. The solvation study of carbon, silicon and their mixed nanotubes in water solution. J Mol Model 18, 3379–3388 (2012). https://doi.org/10.1007/s00894-011-1339-2

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  • DOI: https://doi.org/10.1007/s00894-011-1339-2

Keywords

  • Mixed nanotubes
  • Monte Carlo simulation
  • Multi wall carbon nanotubes
  • Multi wall silicon nanotubes
  • Nanotube dispersion
  • Solvation energies