Abstract
Due to the unique electrical and mechanical properties of boron nitride nanotubes (BNNT), BNNT has been a promising material for many potential applications, especially in biomedical field. Understanding the dispersion of BNNT in aqueous solution by biomolecules is essential for its use in biomedical applications. In this study, BNNT wrapped by polynucleotides in aqueous solution was investigated by molecular dynamics (MD) simulations. Our results demonstrated that the BNNT wrapped by polynucleotides could greatly hinder the aggregation of BNNTs and improve the dispersion of BNNTs in aqueous solution. Dispersion of BNNTs with the assistance of polynucleotides is greatly affected by the wrapping manner of polynucleotides on BNNT, which mainly depends on two factors: the type of polynucleotides and the radius of BNNT. The interaction between polynucleotides and BNNT(9, 9) is larger than that between polynucleotides and BNNT(5, 5), which leads to the fact that dispersion of BNNT(9, 9) is better than that of BNNT(5, 5) with the assistance of polynucleotides in aqueous solution. Our study revealed the molecular-level dispersion mechanism of BNNT with the assistance of polynucleotides in aqueous solution. It shades a light on the understanding of dispersion of single wall nanotubes by biomolecules.
Highlights
Nanotubes, especially carbon nanotubes, due to their unique mechanical and electronical properties, have been extensively investigated in last two decades[1,2,3,4]
The molecular-level dispersion mechanism of boron nitride nanotubes (BNNT) in aqueous solution by polynucleotides was uncovered by molecular dynamics simulation
Our results showed that BNNT could be wrapped by polynucleotides in aqueous solution with the interaction between bases of polynucleotides and surface of BNNT
Summary
Especially carbon nanotubes, due to their unique mechanical and electronical properties, have been extensively investigated in last two decades[1,2,3,4]. Ciofani et al revealed that BNNT has a good cytocompatibility in living cell[20,21] These studies greatly enhanced our understanding on the properties of BNNTs. These studies greatly enhanced our understanding on the properties of BNNTs They show that BNNTs could be used in many potential applications especially nano-biomedical application[22,23,24,25,26,27]. Understanding the dispersion mechanism of BNNT by DNA and polynucleotides in aqueous is essential but still unclear. It could give a guideline on the dispersion of single-walled nanotubes by biomolecules. Our simulations demonstrate that the BNNT wrapped with polynucleotides could well disperse in aqueous solution and the aggregation of BNNTs could be hindered
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