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 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.
The influence of bond rigidity and cluster diffusion on the self-diffusion of hard spheres with square well interaction / Babu, S; Gimel, Jc; Nicolai, T; DE MICHELE, Cristiano. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - STAMPA. - 128:(2008), pp. 204504-1-204504-6. [10.1063/1.2925686]
The influence of bond rigidity and cluster diffusion on the self-diffusion of hard spheres with square well interaction
DE MICHELE, CRISTIANO
2008
Abstract
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 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.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
