Solution of the generalized Langevin equation for a polymer in a solvent

Abstract

The solvent effect on the structure and dynamics of a polymer is determined by solving the generalized Langevin equation (GLE) for a nonamer in a solvent. The solution is compared with the corresponding molecular dynamics (MD) result and with the behavior of a free polymer. Good agreement is obtained between GLE and MD. The GLE calculation, however, are decades faster than the MD and so the system easily can be followed over 10−8 s, which is found to be necessary in order to determine the mean shape of the nonamer.