Modeling the mechanical behavior of semi-flexible polymer chains using a surrogate model based on a finite-element approach to Brownian polymer dynamics

Abstract

The micromechanical behavior of single polymer chains determines the macroscopic mechanics of a large number of synthetic and biological materials. An important tool for the study of polymers are Brownian dynamics simulations, classically based on bead-rod models. In a recent work by Cyron and Wall (2009), an advantageous approach in the finite-element framework was presented, where Brownian polymer dynamics have been described by a white noise driven stochastic partial differential equation (SPDE). In the present contribution, the SPDE is solved using a geometrically-exact Kirchhoff–Love beam element and a piecewise constant white noise approximation in time and space. The resulting numerical method is used to obtain mean force-extension data, to set up a surrogate model based on a Gaussian process, and to identify parameters through a fit to experimental data in a Bayesian framework.