Effect of Water Interactions on Polyvinylamine at Different pHs for Membrane Gas Separation.

In our previous work, it was shown that the separation performance of the fixed-site-carrier polyvinylamine (PVAm) composite membrane increases exponentially with increasing relative humidity content in the gas. Through these efforts, it has been important to develop a greater understanding of the relationship between the water, structural, and interfacial properties of the PVAm surface. The degree of hydrophilicity of a given surface plays a crucial role in the separation performance of the membrane when exposed to a humidified gas.

Simple, fast, and accurate in silico estimations of contact angle, surface tension, and work of adhesion of water and oil nanodroplets on amorphous polypropylene surfaces.

In this work, two computational recipes based on atomistic molecular dynamics simulations are developed and compared to quickly and accurately quantify the interactions of amorphous polypropylene surface with water and oil. Fundamental quantities such as contact angle and surface tension are estimated in excellent agreement with the corresponding experimental values, wheras the comparable values of the work of adhesion obtained using both computational recipes confirm the internal consistency in the presented methodologies.