Molecular dynamics simulations of dynamic properties of polymer systems

The authors present recent results for the static and dynamic properties of polymers in a melt, crosslinked chains and a chain in a solution of solvent molecules. To simulate our polymer chains, the authors use a MD method in which each monomer is coupled to a heat bath2. The interaction between two monomers is given by a shifted Lennard-Jones potential, which vanishes beyond rc=21/6σ. To study the motion of a highly entangled melt of linear polymers, the authors simulated a number of systems containing M chains of length N. The authors demonstrate that molecular dynamics simulations can be very useful in understanding the dynamics of polymers. We believe it will become a very important tool in simulating polymer systems in the future, particularly at high densities.