The study of self-aggregation behavior of the bilirubin molecules in the presence and absence of carbon nanotubes: Molecular dynamics simulation approach

In the present work, the bilirubin self-aggregation in the presence and absence of carbon nanotubes has been studied by molecular dynamics computer simulations. We focused on two distinct (5, 5) and (10, 10) single-walled carbon nanotubes. The effect of bilirubin's concentration and nanotubes' length and diameter on the aggregation and disaggregation of the bilirubin molecules was investigated. The radial distribution functions between bilirubin molecules and also bilirubin and carbon nanotube were calculated. The obtained results indicated that bilirubin molecules have a maximum interaction with each other at a distance of 0.4 nm and the presence of carbon nanotube decreased their interactions' intensity. Moreover, it was observed that these molecules interacted with carbon nanotube at a distance of 0.4 nm.