Interactions between Polymers and Single-Walled Boron Nitride Nanotubes: A Molecular Dynamics Simulation Approach
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Article: Interactions between Polymers and Single-Walled Boron Nitride Nanotubes: A Molecular Dynamics Simulation Approach
- [Show abstract] [Hide abstract] ABSTRACT: This paper considers the structural features of nanotube-based polymer nanocomposites and describes the specifics of radiation impact on nanostructures. We use mathematical modeling to investigate mechanisms of the generation of radiation-induced defects in nanotubes, nanotube dispersion in polymers, and the absorption of radiation fluxes by some nanocomposites.
- [Show abstract] [Hide abstract] ABSTRACT: In this work, a molecular dynamic (MD) simulation method was employed to study the interfacial binding between the single-walled carbon nanotubes (SWCNTs) and some polymers and copolymers. The polymers studied include poly(vinyl pyrrolidone) as hydrophilic and poly(vinyl acetate) as hydrophobic polymers and also copolymers consisting of a series of vinyl pyrrolidone and vinyl acetate copolymers with different homogeneities in the backbone. The copolymers investigated have different structures and include alternative, diblock and triblock copolymers.This study has computed the intermolecular interaction energies between SWCNTs and polymers/copolymers in order to assess the effects of compositional heterogeneity on the interfacial binding between SWCNTs and polymers/copolymers. Also, the morphology of polymers/copolymers adsorbed to the surface of nanotubes has been studied. The obtained results showed that the intermolecular interactions in the simulated systems are strongly influenced by the monomer sequence distribution of hydrophilic and hydrophobic monomers in copolymers. The different values of intermolecular interaction energy for copolymers with identical numbers of hydrophilic and hydrophobic monomers but with different distributions suggest that an efficient load transfer through the interface between nanotube and copolymers is highly dependent on compositional heterogeneity of copolymers.Furthermore, we obtained the plots of the radial distribution function and the radius of gyration in order to study the effects of compositional heterogeneity on behavior of the studied nanocomposites. The results of the radial distribution function and the radius of gyration are in agreement with the findings of interfacial binding between SWCNTs and polymers/copolymers.
- [Show abstract] [Hide abstract] ABSTRACT: The adsorption and wrapping process of a single flexible comb-like polymer to a single wall nanotube was studied by Molecular Dynamics simulation of a coarse-grained model. We varied the grafting density and length of the side chains, the radius of the nanotube and strength of interaction between the monomers of nanotube and side chains of polymer brush. We investigated the structural and dynamical characters of interactions of the nanotube-polymer composite, such as the effect of Lennard-Jones energy parameter ɛLJ and the nanotube radius on the adsorption behavior and how the wrapping conformation is affected by the structure of the polymer brush. The simulation results indicate that single comb-like polymer with flexible backbone tends to adsorb and wrap around the nanotube, when the interaction energy exceeds a critical value. The monomer adsorption ratio, interaction energy profiles and moment of inertia are obtained. The helical wrapping only occurs when the interaction energy is large enough. Also, the influence of the polymer structure on the conformational behavior is analyzed. This work underscores design elements important for engineering well-defined nanotube-polymer nanocomposite.