Mesoscale Modeling in Hierachical Paradigm

From Atomic Scale to Mesoscale Mapping Technology

• Coarse Graining Atoms/Molecules Mapping to Bead Chains Simulation of Polymer

This is a packing box with 4 polyethylene chain molecules packed in it. Each long chain has 1202 atoms, including 400 carbon atoms and 802 hydrogen atoms.

The full molecular model is then mapped from atomic resolution to mesoscale models. In this mapping mechanism, one carbon atoms and its adjacent two hydrogen atoms are considered to be a functional group, which is regarded as a bead in mesoscale polymer chain model. There are 400 beads in this polymer chain.

Aromatic ring structure molecules (a-polystyrene) could also Mapping to Bead Chains coarse graining Polymer

Coarse Graining mapping from atomicscale to mesoscale of asphalt-mix1 model

Coarse Graining simulation towards mesotexture of asphalt

• Coarse Graining Simulation of Cement Paste Towards Mesotexture of C-S-H

The unit cell structure of all the 5 chemicals in cement paste nanostructure

1. This is a super cell (3X3X1) of 3 mineral domains that form a material phase in cement paste.

AFt: Ettringite

AFm: Hydrocalumite

AFm: Kuzelite

Models representing cement paste nanostructure mapping to particles is coming soon ...