Molecular dynamics simulation of linear polymers in a solvent

This paper reports a series of simulations of a single linear polymer chain in solution. Both the monomer units and the solvent particles are represented by “beads” which interact via a purely repulsive shifted Lennard-Jones potential; the chains themselves are constructed by linking beads with relatively stiff elastic bonds. The chain lengths range from 8 to 48 beads, and the total system size is between 1000 and 14000 beads. The static and dynamic properties of the polymer chains obtained from long simulations of these systems (over 106 timesteps) are discussed, and the size and density dependence of the chain behavior examined.