Multiscale modeling of electrical conductivity of R-BAPB polyimide plus carbon nanotubes nanocomposites

S. V. Larin, S. V. Lyulin, P. A. Likhomanova, K. Yu. Khromov, A. A. Knizhnik, and B. V. Potapkin
Phys. Rev. Materials 5, 066002 – Published 22 June 2021

Abstract

The electrical conductivity of the polyimide R-BAPB polymer filled with single-wall carbon nanotubes (CNT) is modeled using a multiscale approach. The modeling starts with molecular dynamics simulations of time-dependent atomic configurations of polymer-filled CNTs junctions. Then the atomic positions obtained in the first step are used to perform fully first-principles microscopic calculations of the CNTs junctions contact resistances using the quantum transport technique based on Green's functions. Finally, those contact resistances are supplied as an input to a statistical calculation of a CNTs ensemble conductivity using a Monte Carlo percolation model. We discuss the effects of various geometrical peculiarities of CNTs mutual orientation, including an angle φ between nanotubes axes, a CNTs overlap, a separation between CNTs, as well as CNTs sizes, chiralities, CNTs functionalization on the contact resistance of CNTs junctions. The results of the first-principles calculations show that of all the considered geometrical peculiarities the angle dependence of CNTs intersections has the most significant influence on contact resistance of polymer-filled CNTs junctions. A simple fitting model, describing the dependence of a junction conductance of that angle, is proposed. Incorporating into the percolation model this strong dependence as well as CNTs agglomeration pushed the calculated values of electrical conductivity of the composite just above the percolation threshold below 0.01 S/m, which is within the experimental range for composites with various base polymers. Possible mechanisms for further reduction of composites conductivity are discussed.

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  • Received 20 May 2020
  • Revised 31 March 2021
  • Accepted 25 May 2021

DOI:https://doi.org/10.1103/PhysRevMaterials.5.066002

©2021 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

S. V. Larin and S. V. Lyulin

  • Institute of Macromolecular Compounds, Russian Academy of Sciences, V.O. Bol'shoi pr. 31, 199004 St. Petersburg, Russian Federation

P. A. Likhomanova*

  • National Research Center “Kurchatov Institute,” 123182, Moscow, Russia

K. Yu. Khromov

  • National Research Center “Kurchatov Institute,” 123182, Moscow, Russia and Moscow Institute of Physics and Technology (State University), 117303, Moscow, Russia

A. A. Knizhnik and B. V. Potapkin

  • Kintech Laboratory Ltd., 123182, Moscow, Russia and National Research Center “Kurchatov Institute,” 123182, Moscow, Russia

  • *likhomanovapa@gmail.com
  • khromov_ky@nrcki.ru

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Issue

Vol. 5, Iss. 6 — June 2021

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