The molecular-scale aspect of our multiscale modeling strategy is Molecular Dynamics (MD). MD lets us capture the structure of molecules, and how they configure themselves in space at the microscale.
To balance computational cost with physical accuracy, we employ ‘coarse-grained’ MD, where molecules are represented as one or more “beads”. Coarse-grained MD is powerful for simulating structure formation at the nanometer scale. Coarse-grained MD is powerful for simulating structure formation at the nano-scale. Examples include:
- Phase separation;
- Assembly of surfactants at interfaces between immiscible fluids;
- Micellization of solutes or insoluble oils in aqueous environments;
- Polymer conformations, entanglement, and microphase formation;
- Growth of macromolecules from polymerisation reactions;
- Crosslinking and network formation;
The results from MD simulations inform the evolution of the physics in larger-scale smoothed particle hydrodynamics. They may also be analyzed on their own, for microscopic insight into a material.