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
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 ...