Computer simulations of polymer chain relaxation via Brownian motion

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Abstract
Numerical simulations are employed to study the Brownian motion of a bead-rod polymer chain dissolved in a solvent. An investigation is conducted of the relaxation of the stress for an initially straight chain as it begins to coil.For a numerical time step δt in the simulations, conventional formulae for the stress involve averaging large ±O(1/(δt)1/2) contributions over many realizations, in order to yield an O(1) average. An alternative formula for the stress is derived which only contains O(1) contributions, thereby improving the quality of the statistics.For a chain consisting of n rods in a solvent at temperature T, the component of the bulk stress along the initial chain direction arising from tensions in the rods at the initial instant is . The dominant physical processes occurring in these separate short, long and intermediate time regimes are identified.