Density functional theory calculations and molecular dynamics simulations of the adsorption of biomolecules on graphene surfaces.
There is increasing attention in the unique biological and medical properties of graphene, and it is expected that biomaterials incorporating graphene will be developed for the graphene-based drug delivery systems and biomedical devices. Despite the importance of biomolecules-graphene interactions, a detailed understanding of the adsorption mechanism and features of biomolecules onto the surfaces of graphene is lacking. To address this, we have performed density functional theory (DFT) and molecular dynamics (MD) methods exploring the adsorption geometries, adsorption energies, electronic band structures, adsorption isotherms, and adsorption dynamics of l-leucine (model biomolecule)/graphene composite system. DFT calculations confirmed the energetic stability of adsorption model and revealed that electronic structure of graphene can be controlled by the adsorption direction of l-leucine. MD simulations further investigate the potential energy and van der Waals energy for the interaction processes of l-leucine/graphene system at different temperatures and pressures. We find that the van der Waals interaction between the l-leucine and the graphene play a dominant role in the adsorption process under a certain range of temperature and pressure, and the l-leucine molecule could be adsorbed onto graphene spontaneously in aqueous solution.
Qin
Wu
W
Department of Chemistry, Harbin Institute of Technology, China.
Li
Xin
X
Bian
Wen-Wen
WW
Fan
Xiu-Juan
XJ
Qi
Jing-Yao
JY
D000327:Adsorption; D001704:Biopolymers / Q000737:chemistry*; D003198:Computer Simulation; D006108:Graphite / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D037742:Nanotubes, Carbon / Q000737:chemistry*; D013499:Surface Properties
D001704:Biopolymers; D037742:Nanotubes, Carbon; D006108:Graphite