A new insight into the understanding of poly(N-isopropylacrylamide) the collapsed form of molecules
Résumé
Possible collapsed forms of poly(N-isopropylacrylamide) molecules are reviewed on the basis of first principle calculations. Various
configurations and associated conformations are detailed. The calculated optimized structures exhibit different possibilities of creating
networks of intra-molecular bonds of the hydrogen type. We show that the most remarkable one is able to form a local, self-saturated
and well ordered helix. We also indicate in which direction the synthesis of the molecule should be oriented to improve its global behavior
in term of hydrophobic/hydrophilic behavior.