Water behavior in the self-aggregation of the bilirubin molecules in presence and absence of carbon nanotubes: A Molecular Dynamics Simulation approach

This study illustrates the behavior of water molecules in bilirubin (BR)-carbon nanotube (CNT) systems by detailed analysis of several molecular dynamics simulations from the perspective of diffusion coefficients (D) and hydrogen bonding (HB). These analysis provide further understanding on the water network properties in the process of BR adsorption to treat or prevent hepatitis, biliary disease, liver cancer and some neurological and brain disorders. The results show that presence of BR and CNT interrupts the water network by confining the water molecules and decreasing the number of HBs that can be established. The best water and HB networking can be developed at high BR concentrations when CNT (10, 10) is available. Also, the most significant factor on increasing the water D is temperature. At higher temperatures, the BR molecules are adsorbed on CNTs and the enhanced CNT diameter helps BR molecules to advantage from higher adsorption surface to eliminate BR molecules from the water passage paths and diffuse, freely.