Structure factor and rheology of chain molecules from molecular dynamics.

Equilibrium and non-equilibrium molecular dynamics were performed to determine the relationship between the static structure factor, the molecular conformation, and the rheological properties of chain molecules. A spring-monomer model with Finitely Extensible Nonlinear Elastic and Lennard-Jones force field potentials was used to describe chain molecules. The equations of motion were solved for shear flow with SLLOD equations of motion integrated with Verlet's algorithm.

Critical phenomenon analysis of shear-banding flow in polymer-like micellar solutions. 1. Theoretical approach.

The shear-banding flow in polymer-like micellar solutions is examined here with the generalized Bautista-Manero-Puig model. The coupling between flow and diffusion naturally arises in this model, which is derived from the extended irreversible thermodynamic formalism. The limit of an abrupt interface is treated here.

Nonequilibrium molecular dynamics of the rheological and structural properties of linear and branched molecules. Simple shear and poiseuille flows; instabilities and slip.

Nonequilibrium molecular-dynamics simulations are performed for linear and branched chain molecules to study their rheological and structural properties under simple shear and Poiseuille flows. Molecules are described by a spring-monomer model with a given intermolecular potential. The equations of motion are solved for shear and Poiseuille flows with Lees and Edward's [A.