Fig. 1

CA model of mixed amorphous–crystalline cellulose. Cellulose material is modeled as a large 3D matrix (depicted here in a schematic 2D y–z view) composed of substrate automata that represent cellobiose units. Tokens ‘1’ and ‘2’ are used to indicate cellobiose units in amorphous and crystalline material environment. Token ‘0’ is used to indicate bulk molecules. The corresponding matrix is framed red. Further properties of the cellulose chains such as the orientation in space and the location of the hydrophobic faces are assigned through additional matrices of identical size, as shown in the matrices framed in blue. Each cellobiose unit in the cellulose model is identified unambiguously through the positions in all substrate matrices