Molecular dynamics study of thermal properties of polyamide nanocomposites reinforced with natural biofillers

S Krishna and I Sreedhar and CM Patel, MATERIALS TODAY CHEMISTRY, 23, 100756 (2022).

DOI: 10.1016/j.mtchem.2021.100756

Bio-based fillers have been used for reinforcements in thermoplastic polymer, predominantly in the past decade, to improve its mechanical and thermal performance. This study has made use of Molecular Dynamics (MD) simulations using Large-scale Atomic/Molecular Massively Parallel Simulator package to investigate the thermal behavior of polyamide 6 nanocomposites when they are reinforced with natural biofillers such as starch, cellulose, and coconut shell nanoparticles. A comparative study is conducted to examine the degree of improvement or deterioration of thermal properties under the effect of respective nanofillers. Density, glass transition temperature (Tg), heat capacity, thermal diffusivity, and thermal conductivity were inspected with simulations run in a temperature range of 200e60 0 K. Glass transition temperature has been calculated from three parameters, by the dependence of density, dielectric constant, and electrostatic energy on temperature. Non- equilibrium MD simulations using Fourier's law method were followed to calculate thermal conductivity. This study has concentrated on thermal evaluations of bio-based polyamide nanocomposites helpful in determining the flame retardancy of the materials. (c) 2021 Elsevier Ltd. All rights reserved.

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