To test the impact of acetylation on the structure and dynamics within plant cell walls, we have developed two sets of molecular simulation systems based on prior cell wall models used to probe ion diffusion. In both cases, we vary the degree of acetylation from a fully unacetylated control to a fully acetylated system where every exposed hydroxyl on hemicellulose and lignin polymers has been acetylated. From that acetylated state, the "expanded" molecular systems retain all the water molecules present in the initial 30% water weight model from, while the "constant" molecular systems have waters removed to match the overall system volume, reducing the water weight to 19.4% of the total weight in the fully acetylated system, matching prior measurements. The expanded system explicitly tests what happens when only acetylation takes place and the rest of the system is unperturbed.