title: Competitive binding of natural amphiphiles with graphene derivatives.
abstract: Understanding the transformation of graphene derivatives by natural amphiphiles is essential for elucidating the biological and environmental implications of this emerging class of engineered nanomaterials. Using rapid discrete-molecular-dynamics simulations, we examined the binding of graphene and graphene oxide with peptides, fatty acids, and cellulose, and complemented our simulations by experimental studies of Raman spectroscopy, FTIR, and UV-Vis spectrophotometry. Specifically, we established a connection between the differential binding and the conformational flexibility, molecular geometry, and hydrocarbon content of the amphiphiles. Importantly, our dynamics simulations revealed a Vroman-like competitive binding of the amphiphiles for the graphene oxide substrate. This study provides a mechanistic basis for addressing the transformation, evolution, transport, biocompatibility, and toxicity of graphene derivatives in living systems and the natural environment.
authors.affiliation: Department of Physics and Astronomy, COMSET, Clemson University, Clemson, South Carolina 29634, USA.
authors.forename: Slaven
authors.initials: S
authors.lastname: Radic
authors.forename: Nicholas K
authors.initials: NK
authors.lastname: Geitner
authors.forename: Ramakrishna
authors.initials: R
authors.lastname: Podila
authors.forename: Aleksandr
authors.initials: A
authors.lastname: Käkinen
authors.forename: Pengyu
authors.initials: P
authors.lastname: Chen
authors.forename: Pu Chun
authors.initials: PC
authors.lastname: Ke
authors.forename: Feng
authors.initials: F
authors.lastname: Ding
mesh_terms: D001667:Binding, Competitive; D006108:Graphite / Q000737:chemistry*; D008968:Molecular Conformation; D056004:Molecular Dynamics Simulation; D049329:Nanostructures / Q000737:chemistry; D010087:Oxides / Q000737:chemistry; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D013501:Surface-Active Agents / Q000737:chemistry*; D013696:Temperature; D013816:Thermodynamics
chemical_list: D010087:Oxides; D013501:Surface-Active Agents; D006108:Graphite