Figure 7. Process of preparing LCC models and atomistic simulation.

The hemicellulose chain was created from one chain of CPD and one chain of FPD. Four hemicellulose chains were randomly crosslinked by three lignin molecules to create an LCC structure. Lignin, hemicellulose and LCC models were placed on amorphous cellulose and eight substrates of crystalline cellulose which are representing eight possible faces of microfibrils. The NVT dynamic simulations at 300 K with 1 fs time step were performed for 1.2 ns and the adhesion energies were calculated from the final trajectories.