MOLECULAR-DYNAMICS STUDY OF A POLYMER-CHAIN IN SOLUTION

The behavior of a polymer chain in solution has been simulated by means of molecular dynamics techniques. The polymer itself is represented by a freely linked chain of hard spheres and the solvent by a hard sphere fluid. Both the equilibrium configurational properties of chains of various lengths and their time-dependent autocorrelation functions are studied. The equilibrium behavior agrees with the results of previous work. The decay of the autocorrelation functions is exponential over a considerable range and the relaxation times, thus defined, appear to scale with the chain length. The effect of the solvent density is also examined. © 1979 American Institute of Physics.