SRD-MD simulations of colloidal suspensions in flow
SEMAAN H. 1,2, CERBELAUD M. 1, VIDECOQ A. 1, CRESPIN B. 2
1 Université de Limoges, CNRS, IRCER, UMR 7315, Limoges, France; 2 Université de Limoges, XLIM/ASALI, UMR CNRS 7252, Limoges, France
Colloidal suspensions are a crucial component in many industries and fields due to their unique properties. Colloidal suspensions are for example often used to shape ceramics. For this purpose, it is crucial to understand the arrangement between particles within the suspensions as well as their rheological behavior to control the shaping process and obtain ceramic parts with the desired properties. In order to better understand the factors that dictate the behavior of suspensions, numerical simulations can be used.
During the ceramic process, the suspensions can be exposed to various constraints such as those induced by confinement or flow. In this case, hydrodynamic effects are important. Therefore, to fully understand the behavior of the suspensions during the process, simulations incorporating these effects must be developed.
In this presentation, we will present the hybrid stochastic rotation dynamics-molecular dynamics 'SRD-MD' method, which is a mesoscopic scale simulation that allows to follow the trajectory of colloidal particles over time in the suspension and which includes hydrodynamic effects. This method, first introduced by 'Malevanets and Kapral'[1,2], models the fluid with particles whose dynamics are described by 'SRD' and the dynamics of colloids with molecular dynamics 'MD'. We will first show how the ‘SRD’ part can be used to simulate a Poiseuille flow for the fluid particles (flow between two infinite planes). Then, we will show how colloids can be introduced to simulate a colloidal suspension in flow.
[1] A. Malevanets and R. Kapral, Mesoscopic model for solvent dynamics, J. Chem. Phys.110, 8605 (1999)
[2] A. Malevanets and R. Kapral, Solute molecular dynamics in a mesoscale solvent, J.Chem. Phys. 112, 7260 (2000)
