All-atom molecular simulation study of cellulose acetate: amorphous structure and the dissolution of small molecule

All-atom molecular dynamics (MD) simulation was conducted for cellulose acetate (CA). The intermolecular interactions were analyzed at the amorphous state with degrees of acetyl substitution (DS) of 2, 2.5, and 3, and the energetics of dissolution was elucidated for H2O, CO2, and CH4. The MD simulation involved annealing procedures, and the free energy of dissolution was calculated by the energy-representation method of solvation. The setup files for MD and free-energy calculation are provided here.