(301d) Investigating Adsorption of Mono/Oligosaccharides on Carbon Nanotubes Using Molecular Simulations

Carbon nanotubes (CNTs) have potential applications in areas of energy, tribology, nanoelectronics and biomedicine because of their high thermal stability, high thermal conductivity, current-carrying capabilities, and other electrical, structural, and physicochemical properties. Despite these exceptional properties, due to their poor water solubility and toxicity including oxidative stress, inflammatory responses, and more, CNTs have not been widely explored in the medical field. To overcome these challenges, CNTs have been decorated using various water-soluble moieties via chemical treatment. However, chemical treatment could be challenging because such treatment can significantly alter the chemical and physical properties of the CNTs. A possible solution is to employ mono- and di-saccharides, and their derivatives to decorate CNTs via adsorption, which could potentially enhance their biocompatibility and water solubility due to the presence of multiple hydroxyl groups. Here, we have employed all-atom and coarse-grained molecular dynamics (MD) simulations to study the adsorption of these molecules on CNTs by calculating free energies using the potential of mean force (PMF) method. Specifically, we investigated the effect of CNT curvatures and single- vs multi-wall CNTs on the adsorption of carbohydrate molecules. This study paves the path for selecting carbohydrates for decorating CNTs for biomedical applications such as drug carriers.