Water wettability/non-wettability of polymer materials by molecular orbital studies

The water wettability and non-wettability onto various kinds of polymers, which have so far been macroscopically described by the water contact angle, were investigated using the molecular orbital theory. An atomistic model consisting of an H2O molecule and a selected polymer crystal surface was analyzed in the isolated and the physisorbed states. The degree of interaction between the water molecule and the polymer surface was evaluated by considering the change of Mulliken charge at the oxygen site in the water molecule, and also the work of adhesion during the physisorption process. Such energetic quantities for several polymers were compared with the macroscopic water wettability/non-wettability. We found fairly good agreement between these approaches for the highly non-wettability polymers.