Pj. Mitchell et al., BROWNIAN-DYNAMICS SIMULATIONS OF MODEL STABILIZED COLLOIDAL DISPERSIONS UNDER SHEAR, Journal of the Chemical Society. Faraday transactions, 91(13), 1995, pp. 1975-1989
Citations number
47
Categorie Soggetti
Chemistry Physical","Physics, Atomic, Molecular & Chemical
We have continued our investigation of the effect of shear flow on the
microstructure of model near-hard-sphere dispersions by using the com
puter simulation technique of Brownian dynamics (BD) in the approximat
ion ignoring many-body hydrodynamics. We have determined a non-equilib
rium phase diagram that gives the shear rate at which there is a trans
ition between an amorphous liquid-like structure at low shear rate to
an ordered phase at high shear rates, as a function of the fraction of
solids. We have derived the mathematical Fourier-transform procedure
needed to compute the structure factor (and therefore predicted scatte
ring intensities) from the model system under shear, subject to slidin
g periodic boundary conditions. The relationship between the real spac
e 'snap-shot' configurations and these structure factors is thereby el
ucidated. We also make a quantitative comparison between the scatterin
g intensities obtained by recent light-scattering experiments and thos
e predicted by our model. There is some qualitative agreement between
the experimental and simulation intensites for moderate shear thinning
; however, the model forms an ordered 'string' phase at low volume fra
ctions and infinite shear rates, which the experiments do not confirm.