In this work, an atomistic approach is employed to simulate pvT data of polymers at high temperature (in the rubbery region), by using a molecular dynamics tool. Data are then regressed with the desired EoS to obtain the polymer characteristic parameters, which are used to evaluate the gas solubility in the polymer with NET-GP model.
Minelli M., Heuchel M., De Angelis M.G., Hofmann D., Sarti G.C., Doghieri F. (2011). A multiscale method for the prediction of the volumetric and gas solubility behavior of high-Tg polymers. s.l : s.n.
A multiscale method for the prediction of the volumetric and gas solubility behavior of high-Tg polymers
MINELLI, MATTEO;DE ANGELIS, MARIA GRAZIA;SARTI, GIULIO CESARE;DOGHIERI, FERRUCCIO
2011
Abstract
In this work, an atomistic approach is employed to simulate pvT data of polymers at high temperature (in the rubbery region), by using a molecular dynamics tool. Data are then regressed with the desired EoS to obtain the polymer characteristic parameters, which are used to evaluate the gas solubility in the polymer with NET-GP model.File in questo prodotto:
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