, Volume 19, Issue 2, pp 611-618

First online:

Open Access This content is freely available online to anyone, anywhere at any time.

Effects of surface heterogeneity of carbon nanotubes in adsorption of colloid nanoparticles studied by means of computer simulations

  • Tomasz PanczykAffiliated withJerzy Haber Institute of Catalysis and Surface Chemistry, Polish Academy of Sciences Email author 
  • , Wladyslaw RudzinskiAffiliated withDepartment of Chemistry, Maria Curie-Sklodowska University


This work deals with a construction of an implicit solvent model which can be used in molecular dynamics simulations of systems comprising colloid nanoparticles and carbon nanotubes. Such systems, due to finite sizes of both components, cannot be accurately approximated by a smaller slab geometry and thus represent a particularly difficult case in terms of computer simulations. Adsorption of large colloid nanoparticles on the surfaces of carbon nanotubes were studied and we determined the adsorption energy profiles of the nanoparticles on the carbon nanotubes surfaces. We also determined the adsorption isotherms which help to understand a preferred location of the nanoparticles on the nanotubes surfaces.


Carbon nanotube Colloid nanoparticle Implicit solvent model Molecular dynamics Adsorption