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.

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

LAURINI, ERIK;POSOCCO, PAOLA;FERMEGLIA, MAURIZIO;PRICL, SABRINA
2016

Abstract

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.
http://www.elsevier.com/wps/find/journaldescription.cws_home/721195/description#description
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11368/2873252
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