Molecular dynamics simulations of polymer systems (Q4249742)

A brief general introduction into molecular dynamics methods for polymers is given. For the statics and dynamics of an isolated chain, a simple microcanonical algorithm is severely hampered by ergodicity problems due to mode conservation. Coupling the system to a Langevin heat bath solves this problem, but also screens hydrodynamic interactions for a chain in a bath of solvent molecules. Rouse scaling laws should hold whenever long-range interactions and entanglements are not important; this is important for controlling the relevant time scales as well as for checking the correctness of simulation algorithms. As an application, a single chain in a bath of solvent particles is discussed. In this system, the long-range nature of the hydrodynamic interaction induces pronounced finite size effects, which are analyzed using Ewald summation methods. Furthermore, simulations on the dynamics of entangled melts are considered. For the entire collection see [Zbl 0899.00044].