Bulletin of the American Physical Society
2023 APS March Meeting
Volume 68, Number 3
Las Vegas, Nevada (March 5-10)
Virtual (March 20-22); Time Zone: Pacific Time
Session N00: Poster Session II (11am-2pm PST)
11:00 AM,
Wednesday, March 8, 2023
Room: Exhibit Hall (Forum Ballroom)
Sponsoring
Unit:
APS
Abstract: N00.00005 : Study of structural and phase behaviour of a polymer electrolyte using molecular simulation*
Presenter:
Ganesh Kumar K Rajahmundry
(Indian Institute of Technology, Madras)
Authors:
Ganesh Kumar K Rajahmundry
(Indian Institute of Technology, Madras)
Tarak K Patra
(Indian Institute of Technology Madras)
grained molecular simulation[3] of a phenomenological model to understand how the composition of a polymer matrix is correlated to its conductivity. In this model system, a polymer is represented as a Kremer-Grest FENE chain. Ions are modelled as spherical LJ particles with varying size. All the calculations are done in the LJ unit. Particularly, we have systematically analysed ion distribution in a polymer matrix. Ion distribution, which is strongly connected to the material’s conductivity, is shown to beimpacted by the medium's ion-pair size ratio and dielectric constant[4]. We have proposed a phase diagram [5] from the simulated results based on Fractal dimensions which shows variations in three regions from dispersion , Percolated and complete phase seperation of ions in a polymermatrix as a function of ion pair size ratio and dielectric constant.
*The work is made possible by the financial support from the SERB, DST, Govt of India through a start-up research grant (SRG/2020/001045)
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