화학공학소재연구정보센터
Journal of Physical Chemistry, Vol.100, No.1, 316-326, 1996
Molecular-Dynamics Simulation of Single-File Systems
The diffusion of particles in single-file systems is investigated by means of molecular dynamics simulation. For three different system configurations, the mean square displacements are calculated and compared with the result of analytical considerations. For a straight tube the mean square displacement is proportional to the time t. For a straight tube, where random forces act on the particles, and for a periodic tube potential it is proportional to the square root of time.