Large-scale Brownian dynamics simulations of polymeric solutions

Abstract eng:
Excluded volume (EV) and hydrodynamic interactions (HI) play a central role in macromolecular dynamics under equilibrium and nonequilibrium settings, specifically in determining the concentration dependence of the properties of polymeric solutions. The computational cost of incorporating the influence of HI in Brownian dynamics simulations (BDS) of semidilute polymeric solutions has motivated much research on development of high-fidelity and efficient techniques. Here, a matrix-free approach for calculation of HI is implemented which leads to O (N log N ) scaling of computational expense, where N is the number of beads in the simulation box. The fidelity of the algorithm is demonstrated by evaluating the properties of polymeric solutions and comparing the results with that of the blob theory. The scaling of relaxation time versus concentration is evaluated and compared with experiment. Furthermore, the matrix-free approach is implemented for nonequilibrium settings to simulate extension and relaxation of macromolecules of different architectures.

• Export as: BibTeX | MARC | MARCXML | DC | EndNote | NLM | RefWorks
• Add to your basket