BROWNIAN DYNAMICS OF RIGID POLYMER-CHAINS WITH HYDRODYNAMIC INTERACTIONS

With the idea of a broad investigation of the how behavior of dilute polymer solutions in mind, the dynamics of polymer chains with rigid constraints and hydrodynamic interactions is formulated in various equivalent ways. Starting from a very general diffusion equation of polymer kinetic theory, equivalent stochastic differential equations of motion both in terms of generalized coordinates and in terms of constraint conditions are derived. Then an efficient Brownian dynamics simulation algorithm is constructed rigorously, and a convenient expression for evaluating stresses in simulations is suggested. Furthermore, a modified simulation algorithm, which is appropriate for infinitely stiff rather than rigid systems, is discussed.