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Coarse Grain Method

2D SolidCoarse-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.

2D Liquid