Ion-Specific Free-Energy Landscapes of Graphene-Lipid Bicelle Nucleation
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Abstract
The interaction between carbon-based nanomaterials and biological membranes represents a critical frontier in nanomedicine, nanotoxicology, and bioengineering. Among these materials, pristine and functionalized graphene exhibit unique physicochemical properties that drive complex interfacial behaviors when exposed to lipid assemblies. This study presents a comprehensive investigation into the ion-specific free-energy landscapes governing the nucleation and structural evolution of graphene-lipid bicelles. Utilizing advanced computational frameworks, this research systematically explores how different monovalent and divalent cations dictate the thermodynamic pathways of lipid self-assembly on graphene surfaces. The findings reveal that ion specificity significantly alters the hydration dynamics, interfacial electrostatic screening, and entropic contributions during the nucleation process. Divalent cations such as calcium and magnesium are shown to induce profound structural stabilization of the nascent bicelle through ion-bridging mechanisms, whereas monovalent ions primarily modulate the solvent structure and hydrophobic driving forces in accordance with their respective positions in the Hofmeister series. The extracted free-energy profiles provide quantitative insights into the activation barriers and metastable states characteristic of these self-assembling systems. These insights offer fundamental guidelines for designing graphene-based nanoscale delivery vehicles and evaluating their potential cyto-compatibility in complex physiological fluid environments.
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