Effect of temperature, pH, and terminal groups on structural properties of carbon nanotube-dendrimer composites: A coarse-grained molecular dynamics simulation study

Using coarse-grained (CG) molecular dynamics simulation, the structural properties of carbon nanotube-dendrimer (CNT-dendrimer) are studied at different pHs and temperatures for possible application in molecular delivery systems. The studied dendrimers are Poly[amidoamine] (PAMAM) and Poly [propylene imine] (PPI), with their terminal branches functionalized with various chemical groups such as COOH, COO-, NH2, NH3+, and OH. The obtained results indicated that due to the presence of polar or charged chemical groups at the dendrimer's terminal branches, by variation of pH at different temperatures, the size of the cavities formed inside the dendrimer can be manipulated to develop, CNT-dendrimer delivery systems with desired cavities suitable for encapsulating various molecules with different sizes. The results also indicate that while the molecular structure of the obtained dendrimers is stable, these systems look promising and customizable for drug delivery applications. (c) 2022 Elsevier B.V. All rights reserved.

Automated summary

Using coarse-grained molecular dynamics simulation, the structural properties of carbon nanotube-dendrimer (CNT-dendrimer) at different pHs and temperatures were studied. It was found that by manipulating the pH and temperature, the size of the cavities inside the dendrimer can be controlled, allowing the development of CNT-dendrimer delivery systems suitable for encapsulating molecules of different sizes. These systems show promise and customizability for drug delivery applications.