Conductive organic nanocomposites have been widely employed
to
achieve a variety of purposes, particularly for energy storage applications,
making it necessary to investigate transport properties such as electron
and heat transport qualities based on geometric shapes and component
materials. Due to the solid B–B bonds, unique atomic structure,
and energy storage potential, borophene has received significant attention
due to its reported ultrahigh mechanical modulus and metallic conduction.
Herein, we investigated the effect and interaction of content materials
(volume fraction) and geometric parameters such as the aspect ratio
and orientation of borophene nanoplatelet (BNP) inclusions on the
mechanical integrity and transport features (electrical and thermal
conductivities) of a poly(3,4-ethylene dioxythiophene):poly(4-styrene
sulfonate) (PEDOT:PSS) electrode. The boundary condition is crucial
in developing the predictive models for the optimized mechanical and
transport properties of the composites. The effective modulus, electrical
conductivity, and thermal conductivity of the BNP-reinforced PEDOT:PSS-based
nanocomposite are evaluated using the periodic boundary condition,
the representative volume element-based finite element homogenization,
and statistical analysis response surface techniques. The optimal
parameters for the PEDOT:PSS/BNP nanocomposite for energy storage
application are predicted based on the desirability function to have
a 13.96% volume fraction of BNPs, having an aspect ratio of 0.04 at
45° inclination. The desirability value achieved for the material
hinges was 0.78 with a predicted Young’s modulus of 6.73 GPa,
the electrical conductivity was 633.85 S/cm, and the thermal conductivity
was 1.96 W/m K at a generally high predictive performance of <0.03
error. The effective thermal conductivity of the nanocomposite was
determined by considering Kapitsa nanoeffects, which exhibit an interfacial
thermal resistance of 2.42 × 10–9 m2 K/W. Based on these improved findings, the enhanced PEDOT:PSS/BNP
nanocomposite electrode would be a promising material for metal-ion
batteries.