A rotary nano ion pump: a molecular dynamics study

J Mol Model. 2012 Sep;18(9):4191-7. doi: 10.1007/s00894-012-1403-6. Epub 2012 Apr 27.


The dynamics of a rotary nano ion pump, inspired by the F (0) part of the F(0)F(1)-ATP synthase biomolecular motor, were investigated. This nanopump is composed of a rotor, which is constructed of two carbon nanotubes with benzene rings, and a stator, which is made of six graphene sheets. The molecular dynamics (MD) method was used to simulate the dynamics of the ion nanopump. When the rotor of the nanopump rotates mechanically, an ion gradient will be generated between the two sides of the nanopump. It is shown that the ion gradient generated by the nanopump is dependant on parameters such as the rotary frequency of the rotor, temperature and the amounts and locations of the positive and negative charges of the stator part of the nanopump. Also, an electrical potential difference is generated between the two sides of the pump as a result of its operation.

MeSH terms

  • Electricity
  • Ion Pumps / chemistry*
  • Molecular Dynamics Simulation*
  • Nanoparticles / chemistry*
  • Rotation
  • Temperature
  • Time Factors


  • Ion Pumps