Supramolecular systems behavior at the air-water interface. Molecular dynamic simulation study

Atomistic molecular dynamics simulation (MDS) was development to investigate the structural and dynamic properties of a monolayer of supramolecular systems. The simulations were performed at room temperature, on inclusion complexes (ICs) of a-cyclodextrin (CD) with poly(ethylene-oxide)(PEO), poly(epsilon-caprolactone)(PEC) and poly(tetrahydrofuran)(PTHF). The simulations were carded out for a surface area of 30 angstrom. The trajectories of the MDS show that the system more stable was IC-PEC, being the less stable IC-PEO. The disordered monolayer for the systems was proved by the orientation correlation function and the radial distribution function between the polar groups of ICs and the water molecules. We found that the system IC-PEC was more stable that the systems IC-PTHF and IC-PEO.