Abstract
Atomistic MD simulations of water in the vicinity of oxidized amorphous atactic polystyrene are presented. The changes in the orientational and translational dynamics of water near polymer surfaces with different hydrophilicity are studied. Two main orientational relaxation processes of water molecules are distinguished: a process on a fs timescale, associated with the ballistic motion of water molecules, and a process on a ps timescale, associated with the self-diffusion of water. The fast process is not affected by the presence of the polymeric surface. The second relaxation process differs at the interface from that in the bulk in that the dynamics of water molecules is more heterogeneous in the first. The effect of the representation of polystyrene films on the water dynamics is discussed.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
