Large shear deformation of particle gels studied by Brownian dynamics simulations

Brownian dynamics (BD) simulations have been performed to study structure and rheology of particle gels under large shear deformation. The model incorporates soft spherical particles, and reversible flexible bond formation. Two different methods of shear deformation are discussed, namely affine and nonaffine deformation, the second being novel in simulation studies of gels. Also two dynamic descriptions of the model are presented, with and without inertia effects. Nonaffine deformation resulted in a slower increase of the stress at small deformation than affine deformation. At large deformation both models gave similar stress responses, although the inertia model resulted in lower stresses. The particle gels, regardless of the model used, were observed to fracture into lumps that compactified due to local reorganization. A reversible yielding transition, as observed in polymer gels, was not found. Fractal properties of the gels were irreversibly lost at large deformation.