Exploring thermodynamic and structural properties of carbon nanotube/thermoplastic polyurethane nanocomposites from atomistic molecular dynamics simulations

Abstract

The thermal properties and interfacial characteristics of TPU composites filled with pristine or functionalized SWNTs have been investigated using atomistic molecular dynamics simulations.

Structural and dynamical properties of thermoplastic polyurethane/fullerene nanocomposites: a molecular dynamics simulations study

“…Regardless of its slight variations with temperature in either the rubbery or glassy region, the CTE can be simplified as the slope of the ν – T plot above or below T g . 40,52…”

“…The all-atom model of thermoplastic polyurethane (TPU) chains is constructed based on our previous simulation work. 40 As illustrated in Fig. 1, each TPU chain is composed of two monomeric units, namely 4,4′-diphenylmethane diisocyanate (MDI) and 1,4-butanediol (BDO), arranged in an alternating sequence.…”

“…The COMPASS CLASS2 package has already proven to be effective and accurate in handling polymer materials such as graphene/PMMA 46 and CNT/TPU composites. 40…”

“…The simulated density of neat TPU is 1.18 ± 0.07 g cm −3 at 400 K and 1.21 ± 0.07 g cm −3 at 300 K, which is in good agreement with experimental observations 50,51 and existing simulations. 40 All MD simulations are performed using LAMMPS molecular dynamics packages. Additional information regarding the simulation techniques can be found in our previous publication.…”

“…Additional information regarding the simulation techniques can be found in our previous publication. 40…”