Multi-Scale Simulation of Soft Material Flow

We describe a multi-scale modeling approach to model the rheology of soft matter, which can then be applied to simulate flow of viscous inorganic material in pipes and containers. Mesoscale methods, such as dissipative particle dynamics (DPD) are a key component of multi-scale modeling, as they bridge the gap between fundamental theory and continuum length scales. The paper describes a method for parameterizing DPD simulations for cements and inorganic sludges based on calculating a volume dependent cohesive energy interaction and compressive term from MD simulation with a generalized inorganic forcefield. By modifying the fluid properties through the interaction parameters one can simulate change of chemistry, such as pH or the introduction of chemicals to improve flow properties (super-plasticizers). Parameters obtained from mesoscale simulation can then be applied to simulate flow of soft matter inside pipes and containers using traditional CFD techniques. Two potential future applications in the nuclear industry are discussed in the areas of waste retrieval and encapsulation.