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

In this work we describe and assess the performance of Nanotools, a feature of the MoDena software we arecurrently 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 integratesmulti-step computational procedures based on atomistic molecular dynamics and Monte Carlo simula-tions for the estimation of major thermophysical properties of thermoplastic polyurethanes (TPUs). Thepredicted results obtained with Nanotools for density, thermal conductivity, surface tension, gas perme-ability, and Young modulus are in good agreement with the relevant experimental data, thus paving theway for the use of Nanotools in the current design of new TPUs for advanced applications.