SUPRAMOLECULAR SYSTEMS BEHAVIOR AT THE AIR-WATERINTERFACE. MOLECULAR DYNAMIC SIMULATION STUDY.

摘要

Atomistic molecular dynamics simulation (MDS) was development to investigate the structural and dynamicproperties 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(c-caprolactone)(PEC) and poly(tetrahydrofuran)(PTHF). The simulations were carried out for a surface area of30A. 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 theradial distribution function between the polar groups of ICs and the water molecules. We found that the systemIC-PEC was more stable that the systems IC-PTHF and IC-PEO.