| Popis: |
Molecular Dynamics is used to determine the sedimentation velocity of aqueous solutions of graphene sheets functionalized with i) carboxylic groups, ii) 3-amino-propyl tri-ethoxy silane (silanes), iii) grapheneoxide, and iv) pristine graphene. The COMPASS Force Field was used for the graphene systems and theTIP3P for the water molecules. Results show that the lower sedimentation velocity corresponds to the graphene functionalized with carboxylic groups, which represents the higher colloidal stability. However, the best interaction energy is found in the silane system. |
