RheoCube is a complete simulation environment for the design of complex fluids and exploration of their rheology and transport properties in a virtual environment. With RheoCube, material scientists get access to virtually every information about their materials and can expose them to situations that are difficult to realize in experiments. In the background of RheoCube, high-fidelity simulations are run on parallel super-computers with top-end GPU accelerators bringing computation time down to a practicable level. All automatic, with users in mind that do know the physics and applications but lack the simulation and HPC expertise. Data and services are hosted on dedicated in-house servers. The service will include extensive tools to visualize and analyze the simulation data.
The Virtual Lab
RheoCube allows to define (to "synthesize") various types of suspensions and emulsions and the interaction between their components, for example:
- particle size distributions, shape, elasticity/deformability, and mass density
- particle surface properties such as charges, dielectric properties, kinetic and static friction constants with/without critical load threshold
- fluid viscosity (Newtonian, non-Newtonian), multiple components and ion concentrations, dielectric and magnetic permeability, depletion species, etc
- interactions such as van-der Waals, depletion, electrostatic, DLVO
The flow field of the solvent and concentration fields of additional species are fully resolved around the particles. Hydrodynamic interactions between the particles are resolved down to the Angstrom scale.
Materials and samples thereof can be defined through
- volume fraction(s)
- initial states which are either prepared or an outcome of a virtual experiment
Once defined, materials can be exposed to time-dependent shear and stresses can be measured as a function of shear rate and time (e.g. oscillatory shear). Quantifying yield stresses, thixotropy or rheopexy, depending on various fluid and particle properties can be achieved in a few straightforward steps. Same is true for transport properties such as thermal or shear-induced diffusion. The direct access to the microstructure of the material and a high resolution of practically all relevant quantities allow to study the origins of these phenomena.
The Lab View / Object Browser / Workflow
Synthesis: Particle and Fluid Properties
Partial Funding from the EU
This form of simulation-as-a-service, combining novel simulation techniques with HPC resources and an accessible interface/workflow, is very unique and technically demanding, however it gives innovative SMEs access to HPC simulation technology and this will have a positive effect on the European economy. Therefore the European Commission supports us in this challenge with funding through the FP7 project Fortissimo, a large consortium of service providers, end-users and HPC centers, pushing forward the accessibility of HPC simulation techniques for SME and industry users.