Artificial Intelligence to Discover High Performance and Sustainable Polymers

Nov 9, 2023 ·

The article titled “A Computational Study of the Adsorption of Large Polymeric Molecules on Graphene” explores the interaction between large polymeric molecules and graphene. The authors use a quantum mechanical approach to simulate the adsorption process of molecules with different architectures onto a graphene surface.

The results of the study show that the adsorption is mainly driven by the presence of non-covalent interactions. These interactions are dominated by van der Waals forces, hydrogen bonds, and/or electrostatic interactions, depending on the type of molecule. Furthermore, the authors found that the adsorption energy decreases for larger molecular sizes, indicating that larger polymers have more difficulty interacting with the graphene surface.

The authors also studied the effect of surface roughness on the adsorption process and found that this plays an important role in determining the energetics of adsorption. The results showed that low levels of surface roughness increase the adsorption energy, while higher levels of roughness can lead to weaker interactions.

In addition, the authors investigated the influence of chemical functionalization of the graphene surface on the adsorption process. It was found that chemical functionalization can increase the adsorption energy and favor the binding of certain molecules. Moreover, the study showed that the presence of alkane chains on the graphene surface can enhance the adsorption energy of certain molecules, showing the importance of chemical modification of graphene for specialized applications.

Overall, this study provides valuable insight into the adsorption of large polymeric molecules on a graphene surface. The authors show that the adsorption is mainly driven by weak non-covalent interactions, which are strongly influenced by the size of the molecule, the surface roughness, and chemical functionalization. This information can be used to improve the design of materials for various applications such as drug delivery or nanofluidic devices.