COOPERATIVE EFFECTS IN THE TRANSPORT OF SMALL MOLECULES THROUGH AN AMORPHOUS POLYMER MATRIX

The transport of small molecules (penetrants) through polymer material s proceeds by a hopping mechanism: A penetrant typically dwells in a c avity of the polymer for a while and then performs a quick jump into a n adjacent cavity. In this article we investigate a jump event in deta il. Molecular graphics is used to identify if and how the motion of th e penetrant is aided by the fluctuations of the polymer matrix. We emp loy both traditional molecular graphics techniques to show atomic moti on and surface rendering methods to display the redistribution of pene trant-accessible volume in the polymer.