The Proceedings of the Thermal Engineering Conference
Online ISSN : 2424-290X
2016
Session ID : B121
Conference information

Molecular Dynamics Study of Ionomer Structural Properties in Solutions
Takuya MabuchiTakashi Tokumasu
Author information
CONFERENCE PROCEEDINGS FREE ACCESS

Details
Abstract

Ionomer structural properties in a mixture of 1-propanol (NPA) and water have been investigated using coarse-grained molecular dynamics simulations. To perform simulations of larger systems and longer time spans, the reduced spatial resolution of the bead representation was used as a coarse-grained model for the enhancement of the computational efficiency compared to all atomistic simulations. The dependence of NPA content on the ionomer structures was studied by systematically changing the NPA content in the system. The self-assembly behavior of Nafion ionomers into cylindrical bundle-like aggregates was observed for all NPA content solutions. The ionomer aggregation size was found to tend to be larger and thus more dispersive at higher NPA contents, although the ionomers aggregated into one cluster at all NPA contents.

Content from these authors
© 2016 The Japan Society of Mechanical Engineers
Previous article Next article
feedback
Top