Structure and Dynamics of Dilute Polymer Solutions under Shear Flow via Nonequilibrium Molecular Dynamics

• Published in: Macromolecules Vol. 32; no. 17; pp. 5660 - 5672
• Main Authors: Aust, C, Kröger, M, Hess, S
• Format: Journal Article
• Language: English
• Published: Washington, DC American Chemical Society 24.08.1999
• Subjects: Applied sciences; Exact sciences and technology; Organic polymers; Physicochemistry of polymers; Properties and characterization; Solution and gel properties; Hydrodynamic radius; Computer simulation; Shear flow; Intrinsic viscosity; Molecular dynamics method; Chain elongation; Theoretical study; Polymer; Nonequilibrium; Structure factor; Molecular orientation; Dilute solution; Rotation behavior; Diffusion coefficient; Conformation
• ISSN: 0024-9297; 1520-5835
• DOI: 10.1021/ma981683u

We present and discuss results obtained by an extensive nonequilibrium molecular dynamics computer simulation study of polymer solutions under shear, where the chain consists of N beads connected by a finitely extendable nonlinear elastic (FENE) spring force and the solvent is explicitly taken into account. Various scaling laws are extracted from the data which allow one to predict the qualitativeand to certain extent also quantitativestructural and rheological behavior of polymer solutions under good solvent conditions. For most quantities, the results drawn from simulation are compared with experimental data and theoretical predictions which are based on similar models (e.g., harmonic bond potentials or Brownian dynamics methods). Specifically, and in contrast to common theoretical approaches, the simulation yield information about a set of different but characteristic relaxation times, which determine the rheological and structural behavior (for example, flow birefringence, structure factor, rotational dynamics) separately, the difference either resulting from the underlying static or dynamic nature or from relaxation processes which act on different length scales.