Molecular dynamics study of a solvation motor in a Lennard-Jones solvent.

ABSTRACT

The motions of a solvation motor in a Lennard-Jones solvent were calculated by using molecular dynamics simulation. The results were analyzed considering the large spatial scale effects caused by the motion of the solvation motor. A reaction site was located on the surface of the solvation motor and the attraction between the reaction site and the solvent molecules was varied for 100 fs. The motion of the motor was driven by solvation changes near the reaction site on the motor. Two finite-size effects were observed in the motion. One was the hydrodynamic effect and the other was the increase in solvent viscosity caused by heat generation. The latter affected not only the displacement of the motor caused by the reaction but also the wave propagation phenomena. Both effects reduced the motor displacement. Heat generation affects the displacement, in particular for small systems. By contrast, the hydrodynamic effect remained even for large systems. An extrapolation method was proposed for the displacement.