Interactions between Polymers and Single-Walled Boron Nitride Nanotubes: A Molecular Dynamics Simulation Approach

Abstract

In this work, we used a molecular dynamics (MD) simulation approach to investigate the interfacial binding of boron nitride nanotubes (BNNTs) with poly[m-phenylenevinylene-co-(2,5-dioctyloxy-p-phenylenevinylene)] (PmPV), polystyrene (PS), and polythiophene (PT). Quantum partial charges of BNNT-polymer composites were determined by density functional theory (DFT) calculations and then included in MD simulations. The interaction energy between nanotubes and polymer molecules was computed, and the morphology of polymers stacked onto the surface of the nanotubes was investigated based on the dihedral angle (θ). Our results confirm that the interaction energy is strongly influenced by the specific monomer structure of polymer and nanotube radius, but the influence of temperature is likely negligible. Among the investigated polymers, PT possesses the strongest adhesion to the BNNTs, followed by PmPV and PS. Moreover, the comparison of our results for BNNT-polymer composities with those of the similar carbon nanotube (CNT)-polymer composites reveals that the BNNT-polymer interactions are much stronger, which is the most important result of this work. This finding is also in good agreement with recent experimental observations. The higher values of interaction energy of BNNT-polymer composites suggest that the BNNTs could be more efficient nanofillers than the CNTs for nanocomposite reinforcement applications.

Self-Assembly and Visualization of Poly(3-hexyl-thiophene) Chain Alignment along Boron Nitride Nanotubes

“…17 Our experiments with MWCNTs show that rra-P3HT also debundles MWCNTs, and a weak broad band is observed (530−680 nm), indicating planarization and adsorption of rra-P3HT on the MWCNTs ( Figure S2). However, the absorption band has a more diffuse structure than that for BNNTs under similar conditions.…”

Liquid phase exfoliation and crumpling of inorganic nanosheets

“…18,20,21 Coleman and coworkers reported exfoliation of BNNSs in isopropanol (IPA), as well as MoS 2 and WS 2 in N-methyl-2-pyrrolidone (NMP). [24][25][26][27][28] In one prior study of particular interest, 25 attractive interactions between oligomers of three polymers and BNNT were studied by simulations in the absence of any solvent medium. 19 Our current study focuses on the use of polyvinylpyrrolidone (PVP) as a dispersant for a broad class of 2D layered nanosheets (BNNSs, MoS 2 , and WS 2 ).…”

“…25 The use of atomistically detailed models allows us to explicitly account for the specific molecular interactions in the system. (1) We demonstrate dispersion of these nanosheets in not only water but also a wide range of organic solvents.…”

Preparation and characterization of thermally conductive thermoplastic polyurethane/h‐BN nanocomposites

“…The projected interaction between TPU and h‐BN is depicted in Scheme . Previously it was shown that BN could interact with some polymers through π‐π interactions or other ways . For instance, it was reported that due to the interactions between BN and poly(methyl methacrylate), polystyrene, poly(vinyl butyral), or poly(ethylene vinyl alcohol), a dramatic reduction was observed in the coefficient of thermal expansion of these BN containing polymers .…”