Numerical investigation and response surface optimization of the effective modulus and electrical and thermal conductivities of the borophene nanoplatelet-reinforced PEDOT: PSS nanocomposite for energy storage application.
Adekoya, Gbolahan Joseph. Adekoya, Oluwasegun Chijioke. Sadiku, Rotimi Emmanuel. Hamam, Yskandar. Ray, Suprakas Sinha.
Adekoya, Gbolahan Joseph.
Adekoya, Oluwasegun Chijioke.
Sadiku, Rotimi Emmanuel.
Hamam, Yskandar.
Ray, Suprakas Sinha.
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Abstract
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.
Description
Date
2022-12-13
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Publisher
American Chemical Society
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Keywords
Modulus, Electrical, Thermal, Borophene, Energy Storage