Molecular-dynamics simulations with explicit hydrodynamics II: On the collision of polymers with molecular obstacles
Department of Physics, University of Ottawa, 150 Louis-Pasteur Ottawa, K1N 6N5, Ontario, Canada
Accepted: 26 April 2006
Published online: 16 June 2006
We present a study of the dynamics of single polymers colliding with molecular obstacles using Molecular-dynamics simulations. In concert with these simulations we present a generalized polymer-obstacle collision model which is applicable to a number of collision scenarios. The work focusses on three specific problems: i) a polymer driven by an external force colliding with a fixed microscopic post; ii) a polymer driven by a (plug-like) fluid flow colliding with a fixed microscopic post; and iii) a polymer driven by an external force colliding with a free polymer. In all three cases, we present a study of the length-dependent dynamics of the polymers involved. The simulation results are compared with calculations based on our generalized collision model. The generalized model yields analytical results in the first two instances (cases i) and ii)), while in the polymer-polymer collision example (case iii)) we obtain a series solution for the system dynamics. For the case of a polymer-polymer collision we find that a distinct V-shaped state exists as seen in experimental systems, though normally associated with collisions with multiple polymers. We suggest that this V-shaped state occurs due to an effective hydrodynamic counter flow generated by a net translational motion of the two-chain system.
PACS: 83.10.Mj Molecular dynamics, Brownian dynamics – / 61.41.+e Polymers, elastomers, and plastics – / 82.20.Wt Computational modeling; simulation –
© EDP Sciences, Società Italiana di Fisica and Springer-Verlag, 2006