MoDeNa Nanotools: An integrated multiscale simulation workflow to predict thermophysical properties of thermoplastic polyurethanes

摘要

In this Work we describe and assess the performance of Nanotools, a feature of the MoDena software we are currently developing in the framework of a granted EU project devoted to the implementation of a multi scale modeling environment for nanomaterials and systems by design. Specifically, Nanotools integrates multi-step computational procedures based on atomistic molecular dynamics and Monte Carlo simulations for the estimation of major thermophysical properties of thermoplastic polyurethanes (TPUs). The predicted results obtained with Nanotools for density, thermal conductivity, surface tension, gas permeability, and Young modulus are in good agreement with the relevant experimental-data, thus paving the way for the use of Nanotools in the current design of new TPUs for advanced applications. (C) 2015 Elsevier B.V. All rights reserved.