Coarse-grained models for 2D solid and liquid crystals
The Zhang group has been developing coarse-grained models for 2D crystals to overcome the length and time scale limitations of atomistic simulations.
In a coarse-grained solvent-free biomembrane model, the lipid bilayer is coarse-grained into a one-agent-thick self-assembled aggregate, wherein each coarse-grain particle represents a small cluster of lipid molecules in the lateral direction. Each particle carries not only translational degrees of freedom, but also orientational degrees of freedom. With these unique features, the solvent-free model is able to reinstate the hydrophobic interactions and stabilize the agents in a 2D fluid phase. This represents a highest-level possible coarse-grained lipid bilayer model, and enabled studies of membrane mediated processes of various kinds. For 2D solid crystals, such as graphene, MoS2, the Cauchy-Born kinetics can be applied to couple the kinematics at the atomic and continuum levels, which facilitates casting interatomic interaction potentials into the constitutive relations at the continuum level.