Abstract
Carbon nanotubes (CNT) exhibit interesting electrical and mechanical properties. However, the insolubility of CNT in either water or organic solvents, poses serious obstacles to their future applications. The main problems are strong van der Waals attractive interactions and CNT tendency to form bundles which are very difficult to disrupt. In this study, molecular dynamics and quantum mechanics simulations were conducted to investigate the interactions between a carbonaceous nanoparticle and surfactants. It was found that a benzoic ring in the surfactant molecule improves its binding to the graphitic surface. It was shown that a structure of two stacked graphene layers causes a significant straightening of the aliphatic tail of the surfactant molecule adsorbed on the outer graphene layer. Binding energy calculations showed the effect of surfactant structure and CNT diameter on their interaction intensity.
Similar content being viewed by others
References
Robertson J (2004) Realistic applications of CNTs. Mater Today 7:46
O’Connell MJ, Bachilo SM, Huffman CB, Moore VC, Strano MS, Haroz EH, Rialon KL, Boul PJ, Noon WH, Kittrell C, Ma J, Huage RH, Weisman BR, Smalley RE (2002) Band gap fluorescence from individual single-walled carbon nanotubes. Science 297:593
Kim KH, Choi HS, Lee H, Yoon S, Choi J (2006) PMSE 51:938
Nielsen SO, Srinivas G, Lopez CF, Klein ML (2005) Modeling surfactant adsorption on hydrophobic surfaces. Phys Rev Lett 94:228301
Shah K, Chiu P, Sinnott SB (2006) Comparison of morphology and mechanical properties of surfactant aggregates at water-silica and water-graphite interfaces from molecular dynamics simulations. J Colloid Interface Sci 296:342
Rabinovich YI, Brown SC, Singh PK, Moudgil BM (2004) Mechanical and thermodynamic properties of surfactant aggregates at the solid-liquid interface. J Colloid Interface Sci 270:29
Materials Studio Modeling Online Help Manual, Accelrys Inc., San Diego
Islam MF, Rojas E, Bergey DM, Johnson AT, Yodh AH (2003) High weight fraction surfactant solubilization of single-wall carbon nanotubes in water. Nano Lett 3:269
Author information
Authors and Affiliations
Corresponding author
Rights and permissions
About this article
Cite this article
Zelikman, E., Alperstein, D., Mechrez, G. et al. Study of interactions between single-wall carbon nanotubes and surfactant using molecular simulations. Polym. Bull. 70, 1195–1204 (2013). https://doi.org/10.1007/s00289-012-0837-4
Received:
Revised:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.1007/s00289-012-0837-4