The influence of bond rigidity and cluster diffusion on the self-diffusion of hard spheres with square-well interaction

Sujin Babu (1) , Jean-Christophe Gimel (1) , Taco Nicolai (1) , Cristiano de Michele (2)

1 PCI - Polymères, colloïdes, interfaces
2 Dipartimento di Fisica and INFM-CRS SOFT

Hard spheres interacting through a square well potential were simulated by using two different methods: Brownian cluster dynamics (BCD) and event driven Brownian dynamics (EDBD). The structure of the equilibrium states obtained by both methods was compared and found to be almost identical. Self-diffusion coefficients (D) were determined as a function of the interaction strength. The same values were found by using BCD or EDBD. Contrary to the EDBD, BCD allows one to study the effect of bond rigidity and hydrodynamic interaction within the clusters. When the bonds are flexible, the effect of attraction on D is relatively weak compared to systems with rigid bonds. D increases first with increasing attraction strength, and then decreases for stronger interaction. Introducing intracluster hydrodynamic interaction weakly increases D for a given interaction strength. Introducing bond rigidity causes a strong decrease in D which no longer shows a maximum as function of the attraction strength.

Domaines: Matériaux; Matière Molle [cond-mat.soft]

Sujin Babu, Jean-Christophe Gimel, Taco Nicolai, Cristiano de Michele. The influence of bond rigidity and cluster diffusion on the self-diffusion of hard spheres with square-well interaction. Journal of Chemical Physics, 2008, 128, pp.204504. ⟨10.1063/1.2925686⟩. ⟨hal-00338457⟩