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Nanotubes (NTs) have unique physicochemical properties, and therefore, they have found various applications, especially in medicine and electronics. This study models the interaction of a double-stranded deoxyribonucleic acid (dsDNA) molecule inside carbon, boron nitride, silicon, molybdenum disulphide (MoS2), and tungsten disulphide (WS2) single-walled NTs by using the Lennard-Jones potential and a continuum approach. Explicit analytical expressions for the interaction energy are obtained to determine the preferred minimum-energy position of the dsDNA molecule inside the NTs. Furthermore, the encapsulation behavior of the dsDNA molecule inside these five types of NTs is compared. The results indicate that the encapsulation of the dsDNA molecule inside the NTs depends on the NT diameter. The results also indicate that DNA can be encapsulated inside NTs for applications in biosensors, drug and gene delivery systems, and biomaterials as well as for detecting biomolecules for biotechnology and medical science applications. [ABSTRACT FROM AUTHOR]

Nanotubes, such as those made of carbon, silicon, and boron nitride, have attracted tremendous interest in the research community and represent the starting point for the development of nanotechnology. In the current study, the use of nanotubes as a means of drug delivery and, more specifically, for cancer therapy, is investigated. Using traditional applied mathematical modelling, I derive explicit analytical expressions to understand the encapsulation behaviour of drug molecules into different types of single-walled nanotubes. The interaction energies between three anticancer drugs, namely, cisplatin, carboplatin, and doxorubicin, and the nanotubes are observed by adopting the Lennard–Jones potential function together with the continuum approach. This study is focused on determining a favourable size and an appropriate type of nanotube to encapsulate anticancer drugs. The results indicate that the drug molecules with a large size tend to be located inside a large nanotube and that encapsulation depends on the radius and type of the tube. For the three nanotubes used to encapsulate drugs, the results show that the nanotube radius must be at least 5.493 Å for cisplatin, 6.452 Å for carboplatin, and 10.208 Å for doxorubicin, and the appropriate type to encapsulate drugs is the boron nitride nanotube. There are some advantages to using different types of nanotubes as a means of drug delivery, such as improved chemical stability, reduced synthesis costs, and improved biocompatibility. [ABSTRACT FROM AUTHOR]

The adsorption characteristics and moving through nanopores of a single-stranded deoxyribonucleic acid (ssDNA) molecule on monolayers, such ashexagonal boron nitride and graphene nanosheets, were studied using the continuous approach with the 6–12 Lennard–Jones potential function. The ssDNA molecule is assumed to be at a distance l above the sheet, and the relation between the minimum energy location and the perpendicular distance of the ssDNA molecule from the nanosheet surface is found. In addition, by assuming that there is a hole in the surface of the nanosheet as a pore, the interaction energies for the ssDNA molecule moving through the pore in the surface of the nanosheet (used to calculate the radius p of the hole) are obtained, which provides the minimum energies. Furthermore, a comparative study with graphene was performed in order to compare with hexagonal boron nitride nanosheets. Our results indicate that the binding energies of the ssDNA onto graphene and hexagonal boron nitride nanosheets are approximately 15.488 and 17.582 (kcal/mol), corresponding to perpendicular distances of l = 20.271 and l = 20.231 Å, respectively. In addition, we observe that the ssDNA molecule passes through graphene and hexagonal boron nitride nanopores when the gap radius p > 7.5 Å. Our results provide critical insights to understand and develop the interactions and translocation of DNA molecules with and through nanosheets. [ABSTRACT FROM AUTHOR]

Two-dimensional nanomaterials, such as graphene and hexagonal boron nitride nanosheets, have attracted tremendous interest in the research community and as a starting point for the development of nanotechnology. Using classical applied mathematical modeling, we derive explicit analytical expressions to determine the binding energies of noble metals, including copper, silver, gold, platinum and iridium (Cu, Ag, Au, Pt and Ir) atoms, on graphene and hexagonal boron nitride nanosheets. We adopt the 6–12 Lennard–Jones potential function, together with the continuous approach, to determine the preferred minimum energy position of an offset metal atom above the surface of the graphene and hexagonal boron nitride nanosheets. The main results of this study are analytical expressions of the interaction energies, which we then utilize to report the mechanism of adsorption of the metal atoms on graphene and hexagonal boron nitride surfaces. The results show that the minimum binding energy occured when Cu, Ag, Au, Pt and Ir were set at perpendicular distances in the region from 3.302 Å to 3.683 Å above the nanosheet surface, which correspond to adsorption energies in the region ranging from 0.842 to 2.978 (kcal/mol). Our results might assist in providing information on the interaction energies between the metal atoms and the two-dimensional nanomaterials. [ABSTRACT FROM AUTHOR]

The behavior and electronic structure of the carbon and boron nitride nanotubes that interact with the iron atom were studied using the Lennard–Jones potential and hybrid discrete-continuum approach. The iron-filled nanotubes were explored by means of classical applied mathematics in order to develop an understanding of the underlying mechanisms of the encapsulation of metal atoms inside nanotubes. Herein, we examined the suction energy and then the equilibrium offset positions of the iron atoms inside zigzag and armchair single-walled nanotubes, to obtain the optimal radii of the tubes and encapsulate the iron atom by determining the radii that provide the minimum interaction energies. Our observations indicate that the encapsulation behaviour depends on the radii of the nanotubes, and we predict that it is less likely for an iron atom to be enclosed inside the nanotubes when the value of the tube radius is less than ≈2.5 Å. The optimal nanotube necessary to fully enclose the iron atom has a radius of ≈4.2 for both carbon and boron nitride nanotubes, which approximately corresponds to the interaction energies of −1.8 kcal/mol. In its entirety, this work presents an approach that might further the understanding of the encapsulation of metal atoms inside nanotubes. [ABSTRACT FROM AUTHOR]