12. Adsorption Mechanism of Cellulose Hydrogel by Computational Simulation

In this chapter, different adsorption mechanisms of cellulose hydrogel will be investigated. For this aim, computational simulation will be used. On an atomistic scale, cellulose hydrogel has different hydrogen bond properties. The OH groups can only act as hydrogen bond acceptors, but due to the negative charge density, there are still more water molecules assembled around adsorbents. Besides intermolecular hydrogen bonding, it has some hydrophobic properties. It means that some hydrophobic materials can be adsorbed on the surface of cellulose hydrogel at specific conditions. Most force fields for this simulation are empirical and consist of a summation of bonded forces associated with chemical bonds, bond angles, and bond dihedrals and nonbonded forces associated with van der Waals forces and electrostatic charge. Empirical potentials represent quantum mechanical effects in a limited way through ad hoc functional approximations.