Authors: S. Radic, N. Geitner, R. Podila, P.C. Ke, F. Ding
Affilation: Clemson University, United States
Pages: 163 - 166
Keywords: graphene, graphene oxide, algae exudate, Vroman effect, natural organic matter, molecular dynamics
Understanding the interaction between graphene derivatives and natural amphiphiles in biological and environmental milieu is important for the biosustainability and biocompatibility of graphene nanotechonology. Using rapid discrete molecular dynamics simulations, we systematically studied the binding of various representatives of natural amphiphiles with graphene and graphene oxide. We found that both graphene and graphene oxide nanosheets can bind various natural amphiphiles with the graphene having stronger affinities, in agreement with complementary experimental characterizations using Raman spectroscopy, FTIR, SEM, and UV-vis absorbance spectroscopy. We also uncovered differential binding affinities of various natural amphiphiles to nanosheets due to their differences in hydrocarobon content, conformational flexibility, and molecular geometry. We further demonstrated for the first time the Vroman-like competitive binding between natural amphiphiles and nanosheets in dynamic simulations. Our characterization of the structure, dynamics, and time-dependent binding kinetics of graphene derivatives in the biologically and environmentally relevant systems will advance our understanding of their interactions with cells and help predict their ecological fate.