Molecular Insights into the Physics of Poly(amidoamine)-Dendrimer-Based Supercapacitors

Maity, T and Gosika, M and Pascal, TA and Maiti, PK (2022) Molecular Insights into the Physics of Poly(amidoamine)-Dendrimer-Based Supercapacitors. In: Physical Review Applied, 18 (5).

PDF Phy_Rev_app_18_2022.pdf - Published Version Restricted to Registered users only Download (4MB)

Abstract

Increasing the energy density in electric double-layer capacitors (EDLCs), also known as supercapacitors, remains an active area of research. Specifically, there is a need to design and discover electrode and electrolyte materials with enhanced electrochemical storage capacity. Here, using fully atomistic molecular dynamics (MD) simulations, we investigate the performance of hyper-branched "poly(amidoamine) (PAMAM)"dendrimer as an electrolyte and an electrode coating material in a graphene-based supercapacitor. We investigate the performance of the capacitor using two different modeling approaches, namely the constant charge method (CCM) and the constant potential method (CPM). These simulations facilitated the direct calculation of the charge density, electrostatic potential, and field, and hence the differential capacitance. We found that the presence of the dendrimer in the electrodes and the electrolyte increased the capacitance by about 65.25 and 99.15, respectively, compared with the bare graphene electrode-based aqueous EDLCs. Further analysis revealed that these increases were due to the enhanced electrostatic screening and reorganization of the double-layer structure of the dendrimer-based electrolyte. © 2022 American Physical Society.

Item Type:	Journal Article
Publication:	Physical Review Applied
Publisher:	American Physical Society
Additional Information:	The copyright for this article belongs to the Author(s).
Keywords:	Capacitance; Dendrimers; Electrochemical electrodes; Electrolytes; Electrolytic capacitors; Electrostatics; Graphene; Graphite electrodes; Molecular dynamics, Active area; Atomistic molecular dynamics simulations; Electrochemical storage; Electrode material; Electrolyte material; Energy density; Molecular insights; Performance; Polyamidoamine dendrimers; Storage capacity, Supercapacitor
Department/Centre:	Division of Physical & Mathematical Sciences > Physics
Date Deposited:	13 Jan 2023 11:38
Last Modified:	03 Apr 2023 06:03
URI:	https://eprints.iisc.ac.in/id/eprint/79143

Actions (login required)

View Item