MoDeNa Nanotools: An integrated multiscale simulation workflow to predict thermophysical properties of thermoplastic polyurethanes
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...…accurate in the prediction of thermophysical properties of both condensed and gas phase 134 systems (P Cosoli et al., 2008a, 2008b, Fermeglia and Pricl, 1999a, 1999b, 1999c; Laurini et al., 2016; 135 Mensitieri et al., 2008; Milocco et al., 2002; Pricl and Fermeglia, 2003; Toth et al., 2012)....
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...…66 information is computed at a smaller (finer) scale and passed to a model at a larger (coarser) scale by 67 leaving out (i.e. coarse graining) degrees of freedom (P Cosoli et al., 2008a; Fermeglia and Pricl, 2007; 68 Laurini et al., 2016; Scocchi et al., 2009, 2007a, 2007b; Toth et al., 2012)....
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...In particular, 87 molecular dynamics (MD) simulations are run to calculate the density of the networking polymer (Ferkl 88 et al., 2017; Laurini et al., 2016; Maly et al., 2008) while Grand Canonical Monte Carlo (GCMC) are 89 carried out to predict the different gases solubility as a function of…...
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